From b805771c847ee97951f356ad732c42a532ea1b48 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 20 Apr 2023 10:41:09 +0200
Subject: [PATCH 001/213] Put all tests to runtests.jl; WIP: df-dump generation

---
 src/dfdump.jl      | 57 ++++++++++++++++++++++++++++++++++++++++++++++
 src/dfhf.jl        |  2 ++
 src/dump.jl        |  2 +-
 src/e-co.jl        | 12 ++++++----
 src/msystem.jl     |  9 +++++++-
 test/h2o.jl        |  6 ++---
 test/h2o_cation.jl |  6 ++---
 test/h2o_st1.jl    |  6 ++---
 test/runtests.jl   | 10 ++++++++
 9 files changed, 94 insertions(+), 16 deletions(-)
 create mode 100644 src/dfdump.jl
 create mode 100644 test/runtests.jl

diff --git a/src/dfdump.jl b/src/dfdump.jl
new file mode 100644
index 0000000..bbf7c14
--- /dev/null
+++ b/src/dfdump.jl
@@ -0,0 +1,57 @@
+module DfDump
+using LinearAlgebra, TensorOperations
+using ..ECInfos
+using ..ECInts
+using ..MSystem
+using ..FciDump
+
+export dfdump
+
+function generate_basis(ms::MSys)
+  # TODO: use element-specific basis!
+  aobasis = lowercase(ms.atoms[1].basis["ao"].name)
+  mp2fit = lowercase(ms.atoms[1].basis["mp2fit"].name)
+  bao = BasisSet(aobasis,genxyz(ms,bohr=false))
+  bfit = BasisSet(mp2fit,genxyz(ms,bohr=false))
+  return bao,bfit
+end
+
+function generate_integrals(ms::MSys, EC::ECInfo, cMO)
+  bao,bfit = generate_basis(ms)
+  hAO = kinetic(bao) + nuclear(bao)
+  hMO = cMO' * hAO * cMO
+
+  PQ = ERI_2e2c(bfit)
+  CPQ=cholesky(PQ, RowMaximum(), check = false, tol = EC.choltol)
+  if CPQ.rank < size(PQ,1)
+    redund = size(PQ,1) - CPQ.rank
+    println("$redund DF vectors removed using Cholesky decomposition")
+  end
+  # (P|Q)^-1 = (P|Q)^-1 L ((P|Q)^-1 L)† = M M†
+  # (P|Q) = L L†
+  # LL† M = L
+  Lp=CPQ.L[invperm(CPQ.p),1:CPQ.rank]
+  M = CPQ \ Lp
+  CPQ = nothing
+  Lp = nothing
+  μνP = ERI_2e3c(bao,bfit)
+  @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L]
+  μνP = nothing
+  M = nothing
+  @tensoropt pqL[p,q,L] := cMO[μ,p] * μνL[μ,ν,L] * cMO[ν,q]
+  μνL = nothing
+  # <pr|qs> = sum_L pqL[p,q,L] * pqL[r,s,L]
+  prqs = zeros(size(cMO,1),size(cMO,1),(size(cMO,1)+1)*size(cMO,1)÷2)
+  for s = 1:size(pqL,1), q = 1:s # only upper triangle
+    I = uppertriangular(q,s)
+    @tensoropt prqs[:,:,I][p,r] = pqL[:,q,:][p,L] * pqL[:,s,:][r,L]
+  end
+  Enuc = nuclear_repulsion(ms)
+end
+
+""" generate fcidump using df integrals """
+function dfdump(ms::MSys, EC::ECInfo, cMO)
+
+end
+
+end
\ No newline at end of file
diff --git a/src/dfhf.jl b/src/dfhf.jl
index 1fda10c..4205b89 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -158,6 +158,7 @@ function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
     bao,bfit = generate_basis(ms)
   end
   cMO = guess_orb(ms,EC,guess)
+  ϵ = zeros(size(cMO,1))
   hsmall = load(EC,"hsmall")
   sao = load(EC,"sao")
   SP = EC.space
@@ -190,6 +191,7 @@ function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
     ϵ,cMO = eigen(Hermitian(fock),Hermitian(sao))
     # display(ϵ)
   end
+  return ϵ, cMO
 end
 
 
diff --git a/src/dump.jl b/src/dump.jl
index d33627c..325c288 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -11,7 +11,7 @@ module FciDump
 using Parameters
 using ..MNPY
 
-export FDump, read_fcidump, headvar, SpinCase, SCα, SCβ, SCαβ, integ1, integ2
+export FDump, read_fcidump, headvar, SpinCase, SCα, SCβ, SCαβ, integ1, integ2, uppertriangular
 
 # optional variables which won't be written if =0
 const FDUMP_OPTIONAL=["IUHF", "ST", "III"]
diff --git a/src/e-co.jl b/src/e-co.jl
index 059d3f5..8310f65 100644
--- a/src/e-co.jl
+++ b/src/e-co.jl
@@ -11,8 +11,8 @@ include("tensortools.jl")
 include("fock.jl")
 include("cc.jl")
 
-include("msystem.jl")
 include("integrals.jl")
+include("msystem.jl")
 include("dfhf.jl")
 
 """
@@ -80,10 +80,8 @@ function parse_commandline(EC::ECInfo)
   occb = args["occb"]
   test = args["test"]
   if test
-    include("../test/h2o.jl")
-    include("../test/h2o_st1.jl")
-    include("../test/h2o_cation.jl")
-    exit(0)
+    include(joinpath(@__DIR__,"..","test","runtests.jl"))
+    fcidump_file = ""
   end
   return fcidump_file, method, occa, occb
 end
@@ -92,6 +90,10 @@ function main()
   t1 = time_ns()
   EC = ECInfo()
   fcidump, method_string, occa, occb = parse_commandline(EC)
+  if fcidump == ""
+    println("No input file given.")
+    return
+  end
   method_names = split(method_string)
   # create scratch directory
   mkpath(EC.scr)
diff --git a/src/msystem.jl b/src/msystem.jl
index 3e5e1c4..4b2c790 100644
--- a/src/msystem.jl
+++ b/src/msystem.jl
@@ -4,7 +4,8 @@ info about molecular system (geometry)
 macros to specify geometry and basis sets
 """
 module MSystem
-export MSys, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution, guess_nelec
+using ..ECInts
+export MSys, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution, guess_nelec, guess_norb
 
 include("elements.jl")
 include("minbas.jl")
@@ -220,6 +221,12 @@ function guess_nocc(ms::MSys)
   return nalpha, nbeta
 end
 
+function guess_norb(ms::MSys)
+    # TODO: use element-specific basis!
+  aobasis = lowercase(ms.atoms[1].basis["ao"].name)
+  bao = BasisSet(aobasis,genxyz(ms,bohr=false))
+  return bao.nbas 
+end
 
 """ 
   return the averaged number of electrons in the orbitals in the minimal basis set
diff --git a/test/h2o.jl b/test/h2o.jl
index 92d7f0e..e96cb5d 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -1,5 +1,5 @@
-using ..eCo
-using Test
+#using ..eCo
+#using Test
 
 @testset "H2O Closed-Shell Test" begin
 epsilon    =   1.e-6
@@ -9,7 +9,7 @@ ECCSD_test =  -0.311496831457
 EDCSD_test =  -0.328754956597
 
 EC = ECInfo()
-EC.fd = read_fcidump("test/H2O.FCIDUMP")
+EC.fd = read_fcidump(joinpath(@__DIR__,"H2O.FCIDUMP"))
 # create scratch directory
 mkpath(EC.scr)
 EC.scr = mktempdir(EC.scr)
diff --git a/test/h2o_cation.jl b/test/h2o_cation.jl
index a00a41f..23af63b 100644
--- a/test/h2o_cation.jl
+++ b/test/h2o_cation.jl
@@ -1,5 +1,5 @@
-using ..eCo
-using Test
+#using ..eCo
+#using Test
 
 @testset "H2O Open-Shell Test" begin
 epsilon    =    1.e-6
@@ -9,7 +9,7 @@ ECCSD_test =  -0.232320803220
 EDCSD_test =  -0.243223819179
 
 EC = ECInfo()
-EC.fd = read_fcidump("test/H2O_CATION.FCIDUMP")
+EC.fd = read_fcidump(joinpath(@__DIR__,"H2O_CATION.FCIDUMP"))
 # create scratch directory
 mkpath(EC.scr)
 EC.scr = mktempdir(EC.scr)
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index 402d206..cd0f245 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -1,5 +1,5 @@
-using ..eCo
-using Test
+#using ..eCo
+#using Test
 
 @testset "H2O Closed-Shell ST Test" begin
 epsilon    =   1.e-6
@@ -9,7 +9,7 @@ ECCSD_test =  -0.082041632192
 EDCSD_test =  -0.082498102641
 
 EC = ECInfo()
-EC.fd = read_fcidump("test/H2O_ST1.FCIDUMP")
+EC.fd = read_fcidump(joinpath(@__DIR__,"H2O_ST1.FCIDUMP"))
 # create scratch directory
 mkpath(EC.scr)
 EC.scr = mktempdir(EC.scr)
diff --git a/test/runtests.jl b/test/runtests.jl
new file mode 100644
index 0000000..7a1a07a
--- /dev/null
+++ b/test/runtests.jl
@@ -0,0 +1,10 @@
+using ..eCo
+using Test
+
+@testset verbose = true "FCIDUMP Calculations" begin
+
+include("h2o.jl")
+include("h2o_st1.jl")
+include("h2o_cation.jl")
+
+end

From db5df0f7c921a264f4b3b1a8d195295822e6dea6 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 26 Apr 2023 16:16:52 +0200
Subject: [PATCH 002/213] Implement CCSD(T)

---
 src/cc.jl          | 97 ++++++++++++++++++++++++++++++++++++++--------
 src/e-co.jl        | 21 +++++++---
 src/ecmethods.jl   | 16 +++++---
 test/h2o.jl        | 15 +++----
 test/h2o_cation.jl |  4 +-
 test/h2o_st1.jl    |  8 ++--
 6 files changed, 121 insertions(+), 40 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index e48d672..726dd2f 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -16,7 +16,7 @@ using ..TensorTools
 using ..FciDump
 using ..DIIS
 
-export calc_MP2, calc_UMP2, calc_cc!
+export calc_MP2, calc_UMP2, method_name, calc_cc, calc_pertT
 
 function update_singles(R1, ϵo, ϵv, shift)
   ΔT1 = deepcopy(R1)
@@ -107,7 +107,7 @@ function calc_hylleraas(EC::ECInfo, T1,T2,R1,R2)
     int2[i,j,a,b] += R2[a,b,i,j]
     ET2 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j]) * int2[i,j,a,b])
   end
-  if !isnothing(T1)
+  if length(T1) > 0
     dfock = load(EC,"dfock"*'o')
     fov = dfock[SP['o'],SP['v']] + EC.fock[SP['o'],SP['v']] # undressed part should be with factor two
     @tensoropt ET1 = scalar((fov[i,a] + 2.0 * R1[a,i])*T1[a,i])
@@ -322,8 +322,8 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
 end
 
 """dress integrals with singles"""
-function calc_dressed_ints(EC::ECInfo, T1a, T1b=nothing)
-  if isnothing(T1b)
+function calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[])
+  if length(T1b) == 0
     calc_dressed_ints(EC,T1a,T1a,'o','v','o','v')
   else
     calc_dressed_ints(EC,T1a,T1a,'o','v','o','v')
@@ -389,7 +389,7 @@ function method_name(T1, dc = false)
   else
     name = "CC"
   end
-  if isnothing(T1)
+  if length(T1) == 0
     name *= "D"
   else
     name *= "SD"
@@ -408,7 +408,7 @@ function calc_D2(EC::ECInfo, T1, T2, scalepp = false)
   SP = EC.space
   norb = length(SP[':'])
   nocc = length(SP['o'])
-  if !isnothing(T1)
+  if length(T1) > 0
     D2 = Array{Float64}(undef,norb,norb,nocc,nocc)
   else
     D2 = zeros(norb,norb,nocc,nocc)
@@ -417,7 +417,7 @@ function calc_D2(EC::ECInfo, T1, T2, scalepp = false)
     D2[SP['v'],SP['v'],:,:][a,b,i,j] = T2[a,b,i,j] 
     D2[SP['o'],SP['o'],:,:][i,k,j,l] = Matrix(I,nocc,nocc)[i,j] * Matrix(I,nocc,nocc)[l,k]
   end
-  if !isnothing(T1)
+  if length(T1) > 0
     @tensoropt begin
       D2[SP['v'],SP['v'],:,:][a,b,i,j] += T1[a,i] * T1[b,j]
       D2[SP['o'],SP['v'],:,:][j,a,i,k] = Matrix(I,nocc,nocc)[i,j] * T1[a,k]
@@ -437,7 +437,7 @@ Calculate CCSD or DCSD residual.
 function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
   t1 = time_ns()
   SP = EC.space
-  if !isnothing(T1)
+  if length(T1) > 0
     calc_dressed_ints(EC,T1)
     t1 = print_time(EC,t1,"dressing",2)
   else
@@ -445,7 +445,7 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
   end
   @tensor T2t[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
   dfock = load(EC,"dfock"*'o')
-  if !isnothing(T1)
+  if length(T1) > 0
     if EC.use_kext
       dint1 = load(EC,"dint1"*'o')
       R1 = dint1[SP['v'],SP['o']]
@@ -465,7 +465,7 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
     end
     t1 = print_time(EC,t1,"singles residual",2)
   else
-    R1 = nothing
+    R1 = Float64[]
   end
 
   # <ab|ij>
@@ -526,7 +526,7 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
       @tensoropt R2pq[p,r,i,j] := rR2pq[p,r,i,j] + rR2pq[r,p,j,i]
     end
     R2 += R2pq[SP['v'],SP['v'],:,:]
-    if !isnothing(T1)
+    if length(T1) > 0
       @tensoropt begin
         R2[a,b,i,j] -= R2pq[SP['o'],SP['v'],:,:][k,b,i,j] * T1[a,k]
         R2[a,b,i,j] -= R2pq[SP['v'],SP['o'],:,:][a,k,i,j] * T1[b,k]
@@ -598,14 +598,78 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
 
   return R1,R2
 end
+"""
+Calculate (T) correction for CCSD
+"""
+function calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
+  # <ab|ck>
+  abck = ints2(EC,"vvvo")
+  # <ia|jk>
+  iajk = ints2(EC,"ovoo")
+  # <ij|ab>
+  ijab = ints2(EC,"oovv")
+  nocc = length(EC.space['o'])
+  nvir = length(EC.space['v'])
+  ϵo = EC.ϵo
+  ϵv = EC.ϵv
+  Enb3 = 0.0
+  IntX = zeros(nvir,nocc)
+  for k = 1:nocc 
+    for j = 1:k
+      prefac = (j == k) ? 1.0 : 2.0
+      for i = 1:j
+        fac = prefac 
+        if i == j 
+          if j == k
+            continue
+          end 
+          fac = 1.0
+        end
+        @tensoropt begin
+          Kijk[a,b,c] := T2[:,:,i,j][a,d] * abck[:,:,:,k][d,c,b]
+          Kijk[a,b,c] += T2[:,:,j,i][b,d] * abck[:,:,:,k][d,c,a]
+          Kijk[a,b,c] += T2[:,:,i,k][a,d] * abck[:,:,:,j][d,b,c]
+          Kijk[a,b,c] += T2[:,:,k,i][c,d] * abck[:,:,:,j][d,b,a]
+          Kijk[a,b,c] += T2[:,:,j,k][b,d] * abck[:,:,:,i][d,a,c]
+          Kijk[a,b,c] += T2[:,:,k,j][c,d] * abck[:,:,:,i][d,a,b]
+
+          Kijk[a,b,c] -= T2[:,:,:,i][b,a,l] * iajk[:,:,j,k][l,c]
+          Kijk[a,b,c] -= T2[:,:,:,j][a,b,l] * iajk[:,:,i,k][l,c]
+          Kijk[a,b,c] -= T2[:,:,:,i][c,a,l] * iajk[:,:,k,j][l,b]
+          Kijk[a,b,c] -= T2[:,:,:,k][a,c,l] * iajk[:,:,i,j][l,b]
+          Kijk[a,b,c] -= T2[:,:,:,j][c,b,l] * iajk[:,:,k,i][l,a]
+          Kijk[a,b,c] -= T2[:,:,:,k][b,c,l] * iajk[:,:,j,i][l,a]
+          
+          X[a,b,c] := 4.0*Kijk[a,b,c] - 2.0*Kijk[a,c,b] - 2.0*Kijk[c,b,a] - 2.0*Kijk[b,a,c] + Kijk[c,a,b] + Kijk[b,c,a]
+        end
+        for abc ∈ CartesianIndices(X)
+          a,b,c = Tuple(abc)
+          X[abc] /= ϵo[i] + ϵo[j] + ϵo[k] - ϵv[a] - ϵv[b] - ϵv[c]
+        end
+
+        @tensoropt Enb3 += fac * scalar(Kijk[a,b,c] * X[a,b,c])
+      
+        # julia 1.9 r1: cannot use @tensoropt begin/end here, since 
+        # IntX[:,j] overwrites IntX[:,i] if j == i
+        @tensoropt IntX[:,i][a] += fac * X[a,b,c] * ijab[j,k,:,:][b,c]
+        @tensoropt IntX[:,j][b] += fac * X[a,b,c] * ijab[i,k,:,:][a,c]
+        @tensoropt IntX[:,k][c] += fac * X[a,b,c] * ijab[i,j,:,:][a,b]
+      end 
+    end
+  end
+  # singles contribution
+  @tensoropt En3 = scalar(T1[a,i] * IntX[a,i])
+  En3 += Enb3
+  return En3, Enb3
+end
 
 """
 Calculate coupled cluster amplitudes.
 
-If T1 is `nothing` on input, no singles will be calculated.
+If length(T1) is 0 on input, no singles will be calculated.
 If dc: calculate distinguishable cluster.
 """
-function calc_cc!(EC::ECInfo, T1, T2, dc = false)
+function calc_cc(EC::ECInfo, T1, T2, dc = false)
   println(method_name(T1,dc))
   diis = Diis(EC.scr)
 
@@ -613,7 +677,7 @@ function calc_cc!(EC::ECInfo, T1, T2, dc = false)
   NormR1 = 0.0
   NormT1 = 0.0
   NormT2 = 0.0
-  R1 = nothing
+  R1 = Float64[]
   Eh = 0.0
   t0 = time_ns()
   for it in 1:EC.maxit
@@ -624,7 +688,7 @@ function calc_cc!(EC::ECInfo, T1, T2, dc = false)
     NormR2 = calc_doubles_norm(R2)
     Eh = calc_hylleraas(EC,T1,T2,R1,R2)
     T2 += update_doubles(EC,R2)
-    if isnothing(T1)
+    if length(T1) == 0
       T2, = perform(diis,[T2],[R2])
       En = 0.0
     else
@@ -647,7 +711,8 @@ function calc_cc!(EC::ECInfo, T1, T2, dc = false)
   println()
   @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
   println()
-  return Eh
+
+  return Eh,T1,T2
 end
 
 end #module
diff --git a/src/e-co.jl b/src/e-co.jl
index 8310f65..a597e93 100644
--- a/src/e-co.jl
+++ b/src/e-co.jl
@@ -166,16 +166,25 @@ function main()
     end
     closed_shell || error("Open-shell methods not implemented yet")
     dc = (ecmethod.theory == "DC")
-    T1 = nothing
     if ecmethod.exclevel[1] == FullExc
       T1 = zeros(size(SP['v'],1),size(SP['o'],1))
+    else
+      T1 = zeros(0)
+    end
+    if ecmethod.exclevel[3] == FullExc
+      error("no iterative triples implemented yet...")
     end
-    if ecmethod.exclevel[3] != NoExc
-      error("no triples implemented yet...")
+    ECC, T1, T2 = calc_cc(EC, T1, T2, dc)
+    main_name = method_name(T1,dc)
+    println("$main_name correlation energy: ",ECC)
+    println("$main_name total energy: ",ECC+EHF)
+    if ecmethod.exclevel[3] == PertExc
+      ET3, ET3b = calc_pertT(EC, T1, T2)
+      println()
+      println("$main_name[T] total energy: ",ECC+ET3b+EHF)
+      println("$main_name(T) correlation energy: ",ECC+ET3)
+      println("$main_name(T) total energy: ",ECC+ET3+EHF)
     end
-    ECC = calc_cc!(EC, T1, T2, dc)
-    println("$mname correlation energy: ",ECC)
-    println("$mname total energy: ",ECC+EHF)
     t1 = print_time(EC, t1,"CC",1)
   end
 end
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index 564763c..a2bb0e8 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -49,6 +49,7 @@ struct ECMethod
     end
     # loop over remaining letters to get excitation levels
     # currently case-insensitive, can change later...
+    next_level = FullExc
     for char in uppercase(mname[ipos:end])
       if char == '2'
         if exclevel[1] == NoExc
@@ -56,12 +57,17 @@ struct ECMethod
         end
         exclevel[2] = PertExc
       else 
-        #TODO:add parenthesis etc...
-        iexc = findfirst(char,ExcLevels)
-        if isnothing(iexc)
-          error("Excitation level not recognized")
+        if char == '('
+          next_level = PertExc
+        elseif char == ')'
+          next_level = FullExc
+        else
+          iexc = findfirst(char,ExcLevels)
+          if isnothing(iexc)
+            error("Excitation level $char not recognized")
+          end
+          exclevel[iexc] = next_level
         end
-        exclevel[iexc] = FullExc
       end
     end
     new(unrestricted,theory,exclevel)
diff --git a/test/h2o.jl b/test/h2o.jl
index e96cb5d..bbb113c 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -5,7 +5,7 @@
 epsilon    =   1.e-6
 EHF_test   = -75.6457645933
 EMP2_test  =  -0.287815830908
-ECCSD_test =  -0.311496831457
+ECCSD_T_test =  -0.329259440500
 EDCSD_test =  -0.328754956597
 
 EC = ECInfo()
@@ -53,24 +53,25 @@ EMp2, T2 = calc_MP2(EC)
 @test abs(EMp2-EMP2_test) < epsilon
 
 #calculate CCSD
-ecmethod = ECMethod("ccsd")
+ecmethod = ECMethod("ccsd(t)")
 dc = (ecmethod.theory == "DC")
-T1 = nothing
+T1 = zeros(0)
 if ecmethod.exclevel[1] == FullExc
     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
 end
-ECCSD = calc_cc!(EC, T1, T2, dc)
-@test abs(ECCSD-ECCSD_test) < epsilon
+ECCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
+ET3, ET3b = calc_pertT(EC, T1, T2)
+@test abs(ECCSD+ET3-ECCSD_T_test) < epsilon
 
 #calculate DCSD
 ecmethod = ECMethod("dcsd")
 dc = (ecmethod.theory == "DC")
-T1 = nothing
+T1 = zeros(0)
 if ecmethod.exclevel[1] == FullExc
     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
 end
 EMp2, T2 = calc_MP2(EC)
-EDCSD = calc_cc!(EC, T1, T2, dc)
+EDCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
 end
diff --git a/test/h2o_cation.jl b/test/h2o_cation.jl
index 23af63b..948c053 100644
--- a/test/h2o_cation.jl
+++ b/test/h2o_cation.jl
@@ -59,7 +59,7 @@ EMp2, T2a, T2b, T2ab = calc_UMP2(EC)
 # if ecmethod.exclevel[1] == FullExc
 #     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
 # end
-# ECCSD = calc_cc!(EC, T1, T2, dc)
+# ECCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
 # @test abs(ECCSD-ECCSD_test) < epsilon
 
 # #calculate DCSD
@@ -70,7 +70,7 @@ EMp2, T2a, T2b, T2ab = calc_UMP2(EC)
 #     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
 # end
 # EMp2, T2 = calc_MP2(EC)
-# EDCSD = calc_cc!(EC, T1, T2, dc)
+# EDCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
 # @test abs(EDCSD-EDCSD_test) < epsilon
 
 end
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index cd0f245..e5f6e96 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -59,22 +59,22 @@ EMp2,T2 = calc_MP2(EC)
 #calculate CCSD
 ecmethod = ECMethod("ccsd")
 dc = (ecmethod.theory == "DC")
-T1 = nothing
+T1 = zeros(0)
 if ecmethod.exclevel[1] == FullExc
     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
 end
-ECCSD = calc_cc!(EC, T1, T2, dc)
+ECCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
 @test abs(ECCSD-ECCSD_test) < epsilon
 
 #calculate DCSD
 ecmethod = ECMethod("dcsd")
 dc = (ecmethod.theory == "DC")
-T1 = nothing
+T1 = zeros(0)
 if ecmethod.exclevel[1] == FullExc
     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
 end
 EMp2, T2 = calc_MP2(EC)
-EDCSD = calc_cc!(EC, T1, T2, dc)
+EDCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
 end

From 75c173224873a4a832f85b2eb6f4a0498f6089d0 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 4 May 2023 10:55:50 +0200
Subject: [PATCH 003/213] Save (T) amplitudes to a file for full T calculation

---
 src/cc.jl          | 28 ++++++++++++++++++++++++++--
 src/dump.jl        |  4 ++++
 src/e-co.jl        | 12 ++++++++----
 src/myio.jl        | 24 ++++++++++++++++++++++--
 src/tensortools.jl | 16 ++++++++++++++--
 5 files changed, 74 insertions(+), 10 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 726dd2f..a446ca9 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -614,6 +614,9 @@ function calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
   ϵv = EC.ϵv
   Enb3 = 0.0
   IntX = zeros(nvir,nocc)
+  if save_t3
+    t3file, T3 = newmmap(EC,"amps3",Float64,(nvir,nvir,nvir,uppertriangular(nocc,nocc,nocc)))
+  end
   for k = 1:nocc 
     for j = 1:k
       prefac = (j == k) ? 1.0 : 2.0
@@ -639,9 +642,16 @@ function calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
           Kijk[a,b,c] -= T2[:,:,:,k][a,c,l] * iajk[:,:,i,j][l,b]
           Kijk[a,b,c] -= T2[:,:,:,j][c,b,l] * iajk[:,:,k,i][l,a]
           Kijk[a,b,c] -= T2[:,:,:,k][b,c,l] * iajk[:,:,j,i][l,a]
-          
-          X[a,b,c] := 4.0*Kijk[a,b,c] - 2.0*Kijk[a,c,b] - 2.0*Kijk[c,b,a] - 2.0*Kijk[b,a,c] + Kijk[c,a,b] + Kijk[b,c,a]
         end
+        if save_t3
+          ijk = uppertriangular(i,j,k)
+          T3[:,:,:,ijk] = Kijk
+          for abc ∈ CartesianIndices(Kijk)
+            a,b,c = Tuple(abc)
+            T3[abc,ijk] /= ϵo[i] + ϵo[j] + ϵo[k] - ϵv[a] - ϵv[b] - ϵv[c]
+          end
+        end
+        @tensoropt  X[a,b,c] := 4.0*Kijk[a,b,c] - 2.0*Kijk[a,c,b] - 2.0*Kijk[c,b,a] - 2.0*Kijk[b,a,c] + Kijk[c,a,b] + Kijk[b,c,a]
         for abc ∈ CartesianIndices(X)
           a,b,c = Tuple(abc)
           X[abc] /= ϵo[i] + ϵo[j] + ϵo[k] - ϵv[a] - ϵv[b] - ϵv[c]
@@ -657,6 +667,9 @@ function calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
       end 
     end
   end
+  if save_t3
+    closemmap(EC,t3file,T3)
+  end
   # singles contribution
   @tensoropt En3 = scalar(T1[a,i] * IntX[a,i])
   En3 += Enb3
@@ -715,4 +728,15 @@ function calc_cc(EC::ECInfo, T1, T2, dc = false)
   return Eh,T1,T2
 end
 
+""" calculate CCSDT and DC-CCSDT amplitudes (TODO: combine with calc_cc) """
+function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
+  nocc = length(EC.space['o'])
+  t3file, T3 = mmap(EC, "amps3")
+  trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
+  for ijk in axes(T3,4)
+    println(trippp[ijk],sum(T3[:,:,:,ijk]))
+  end
+  close(t3file)
+end
+
 end #module
diff --git a/src/dump.jl b/src/dump.jl
index 325c288..6092528 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -181,6 +181,10 @@ end
 function uppertriangular(i1,i2)
   return i1+i2*(i2-1)÷2
 end
+# return upper triangular index from three indices i1 <= i2 <= i3
+function uppertriangular(i1,i2,i3)
+  return i1+i2*(i2-1)÷2+(i3+1)*i3*(i3-1)÷6
+end
 
 """for not ab: particle symmetry is assumed.
    Integrals are stored in physcal notation.
diff --git a/src/e-co.jl b/src/e-co.jl
index a597e93..48d800c 100644
--- a/src/e-co.jl
+++ b/src/e-co.jl
@@ -171,19 +171,23 @@ function main()
     else
       T1 = zeros(0)
     end
-    if ecmethod.exclevel[3] == FullExc
-      error("no iterative triples implemented yet...")
+    if ecmethod.exclevel[4] != NoExc
+      error("no quadruples implemented yet...")
     end
     ECC, T1, T2 = calc_cc(EC, T1, T2, dc)
     main_name = method_name(T1,dc)
     println("$main_name correlation energy: ",ECC)
     println("$main_name total energy: ",ECC+EHF)
-    if ecmethod.exclevel[3] == PertExc
-      ET3, ET3b = calc_pertT(EC, T1, T2)
+    if ecmethod.exclevel[3] != NoExc
+      do_full_t3 = (ecmethod.exclevel[3] == FullExc)
+      ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = do_full_t3)
       println()
       println("$main_name[T] total energy: ",ECC+ET3b+EHF)
       println("$main_name(T) correlation energy: ",ECC+ET3)
       println("$main_name(T) total energy: ",ECC+ET3+EHF)
+      if do_full_t3
+        CoupledCluster.calc_ccsdt(EC, T1, T2, dc)
+      end 
     end
     t1 = print_time(EC, t1,"CC",1)
   end
diff --git a/src/myio.jl b/src/myio.jl
index 7ee8497..6796a3d 100644
--- a/src/myio.jl
+++ b/src/myio.jl
@@ -6,7 +6,7 @@
 module MyIO
 using Mmap
 
-export miosave, mioload, miommap
+export miosave, mioload, miommap, mionewmmap, mioclosemmap
 
 const Types = [
   Bool,
@@ -89,6 +89,26 @@ function mioload(fname::String; array_of_arrays = false)
   return (narray == 1 && !array_of_arrays) ? arrs[1] : arrs
 end
 
+# create a memory map, return file and mmap
+function mionewmmap(fname::String, Type, dims::Tuple{Vararg{Int}})
+  io = open(fname, "w+")
+  # store type of numbers
+  write(io, JuliaT2Int[Type])
+  # number of arrays in the file (1 for mmaps)
+  write(io, 1)
+  # store dimensions of the arrays
+  write(io, length(dims))
+  for dim in dims
+    write(io, dim)
+  end
+  return io, mmap(io, Array{Type,length(dims)}, dims)
+end
+
+function mioclosemmap(io::IO, array::AbstractArray)
+  Mmap.sync!(array)
+  close(io)
+end
+
 function miommap(fname::String)
   io = open(fname)
   # type of numbers
@@ -107,7 +127,7 @@ function miommap(fname::String)
   for idim in 1:ndim
     append!(dims, read(io, Int))
   end
-  return mmap(io, Array{T}, Tuple(dims))
+  return io, mmap(io, Array{T,ndim}, Tuple(dims))
 end
 
 end #module
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 66c701f..196bc82 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -7,9 +7,9 @@ using ..ECInfos
 using ..FciDump
 using ..MyIO
 
-export save, load, mmap, ints1, ints2, invchol
+export save, load, mmap, newmmap, closemmap, ints1, ints2, invchol
 
-function save(EC::ECInfo, fname::String,a::Array)
+function save(EC::ECInfo, fname::String, a::AbstractArray)
   miosave(joinpath(EC.scr, fname*".bin"), a)
 end
 
@@ -17,6 +17,18 @@ function load(EC::ECInfo, fname::String)
   return mioload(joinpath(EC.scr, fname*".bin"))
 end
 
+# create a new mmap file for writing (overwrites existing file)
+# returns a pointer to the file and the mmaped array
+function newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}})
+  return mionewmmap(joinpath(EC.scr, fname*".bin"), Type, dims)
+end
+
+function closemmap(EC::ECInfo, file, array)
+  mioclosemmap(file, array)
+end
+
+# mmap an existing file for reading
+# returns a pointer to the file and the mmaped array
 function mmap(EC::ECInfo, fname::String)
   return miommap(joinpath(EC.scr, fname*".bin"))
 end

From f0ceff64d12888805bcabd7044ebe57b797695ca Mon Sep 17 00:00:00 2001
From: Charlotte Rickert
 <charlotterickert@b0-de-28-35-08-87.dhcp.mpi-stuttgart.mpg.de>
Date: Tue, 9 May 2023 08:35:27 +0200
Subject: [PATCH 004/213] Decompose integrals

---
 src/cc.jl | 94 +++++++++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 94 insertions(+)

diff --git a/src/cc.jl b/src/cc.jl
index a446ca9..4d7ed58 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -737,6 +737,100 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
     println(trippp[ijk],sum(T3[:,:,:,ijk]))
   end
   close(t3file)
+
+
+
+  #Charlotte start
+
+  pqrs = permutedims(ints2(EC,"::::",SCα),(1,3,2,4))
+  n = size(pqrs,1)
+  B, S, Bt = svd(reshape(pqrs, (n^2,n^2)))
+  display(S)
+
+  naux1 = 0
+  for s in S
+    if s > EC.choltol
+      naux1 += 1
+    else
+      break
+    end
+  end
+  #println(naux)
+  #display(S[1:naux])
+  
+  #get integral decomposition
+  pqP = B[:,1:naux1].*sqrt.(S[1:naux1]')
+  #display(pqP)
+  
+  #B_comparison = pqP * pqP'
+  #bool = B_comparison ≈ reshape(pqrs, (n^2,n^2))
+  #println(bool)
+
+  #println(typeof(T3))
+  #display(T3)
+
+  nvirt = length(EC.space['v'])
+  
+  #println(nvirt)
+
+  Triples_Amplitudes = Base.zeros(nvirt,nocc,nvirt,nocc,nvirt,nocc)
+  #Triples_Amplitudes[a,i,b,j,c,k] = zeros(TriplesAmplitudes{nvirt,nocc,nvirt,nocc,nvirt,nocc})
+  #typeof(trippp)
+
+  for ijk in axes(T3,4)
+    i,j,k = Tuple(trippp[ijk])                                            #trippp is giving the indices according to the joint index ijk as a tuple
+    Triples_Amplitudes[:,i,:,j,:,k] = T3[:,:,:,ijk]
+    Triples_Amplitudes[:,j,:,i,:,k] = permutedims(T3[:,:,:,ijk],(2,1,3))
+    Triples_Amplitudes[:,i,:,k,:,j] = permutedims(T3[:,:,:,ijk],(1,3,2))
+    Triples_Amplitudes[:,k,:,j,:,i] = permutedims(T3[:,:,:,ijk],(3,2,1))
+    Triples_Amplitudes[:,j,:,k,:,i] = permutedims(T3[:,:,:,ijk],(2,3,1))
+    Triples_Amplitudes[:,k,:,i,:,j] = permutedims(T3[:,:,:,ijk],(3,1,2))
+  end
+  
+  #display(Triples_Amplitudes_matrix)
+
+  
+  #for i in 1 : nocc
+  # for j in 1 : nocc
+  #  for k in 1 : nocc
+  #  Triples_Amplitudes[:,i,:,j,:,k] += T3[:,:,:,i]
+  #  Triples_Amplitudes[:,j,:,i,:,k] += T3[:,:,:,i]
+  #  Triples_Amplitudes[:,j,:,k,:,i] += T3[:,:,:,i]
+    #Triples_Amplitudes[:,k,:,j,:,i] += T3[:,:,:,i]
+    #Triples_Amplitudes[:,k,:,i,:,j] += T3[:,:,:,i]
+    #Triples_Amplitudes[:,j,:,k,:,i] += T3[:,:,:,i]
+    #Triples_Amplitudes[:,j,:,i,:,k] = permutedims(T3[:,:,:,ijk],(2,1,3,4))
+    #Triples_Amplitudes[:,i,:,k,:,j] = permutedims(T3[:,:,:,ijk],(1,3,2,4))
+    #Triples_Amplitudes[:,k,:,j,:,i] = permutedims(T3[:,:,:,ijk],(3,2,1,4))
+    #Triples_Amplitudes[:,j,:,k,:,i] = permutedims(T3[:,:,:,ijk],(2,3,1,4))
+    #Triples_Amplitudes[:,k,:,i,:,j] = permutedims(T3[:,:,:,ijk],(3,1,2,4))
+  #  end
+  # end
+  #end
+
+  U, S2, Ut = svd(reshape(Triples_Amplitudes, (nocc * nvirt, nocc*nocc*nvirt*nvirt)))
+
+  naux2 = 0
+  for s in S2
+    if s > 2*10^-3
+      naux2 += 1
+    else
+      break
+    end
+  end
+
+  println(naux2)
+  display(S2[1:naux2])
+
+  UaiX = U[:,1:naux2]
+  display(UaiX)
+
+  #B_comparison = pqP * pqP'
+  #bool = B_comparison ≈ reshape(pqrs, (n^2,n^2))
+  #println(bool)
+
+  #Charlotte end
+
 end
 
 end #module

From 0d633bdcff775c0a38b90075460069c8b1f76b7e Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Tue, 9 May 2023 16:24:23 +0200
Subject: [PATCH 005/213] Dress 3-idx integrals

---
 src/cc.jl          | 107 ++++++++++++++++++++++++++++++++++++++++-----
 src/tensortools.jl |   5 ++-
 2 files changed, 98 insertions(+), 14 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 4d7ed58..077216a 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -728,24 +728,98 @@ function calc_cc(EC::ECInfo, T1, T2, dc = false)
   return Eh,T1,T2
 end
 
-""" calculate CCSDT and DC-CCSDT amplitudes (TODO: combine with calc_cc) """
-function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
-  nocc = length(EC.space['o'])
-  t3file, T3 = mmap(EC, "amps3")
-  trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
-  for ijk in axes(T3,4)
-    println(trippp[ijk],sum(T3[:,:,:,ijk]))
+"""
+generate end-of-block indices for auxiliary basis
+"""
+function get_endauxblks(naux, blocksize = 100)
+  nauxblks = naux ÷ blocksize
+  if nauxblks == 0 || naux - nauxblks*blocksize > 0.5*blocksize
+    nauxblks += 1
   end
-  close(t3file)
+  endauxblks = [ (i == nauxblks) ? naux : i*blocksize for i in 1:nauxblks ]
+  return endauxblks
+end
+
+"""
+calculate dressed integrals for 3-index integrals
+"""
+function calc_dressed_3idx(EC,T1)
+  pqPfile, pqP = mmap(EC, "pqP")
+  println(size(pqP))
+  SP = EC.space
+  nP = size(pqP,3)
+  nocc = length(SP['o'])
+  nvirt = length(SP['v'])
+  # create mmaps for dressed integrals
+  ovPfile, ovP = newmmap(EC,"d_ovP",Float64,(nocc,nvirt,nP))
+  voPfile, voP = newmmap(EC,"d_voP",Float64,(nvirt,nocc,nP))
+  ooPfile, ooP = newmmap(EC,"d_ooP",Float64,(nocc,nocc,nP))
+  vvPfile, vvP = newmmap(EC,"d_vvP",Float64,(nvirt,nvirt,nP))
+
+  PBlks = get_endauxblks(nP)
+  sP = 1 # start index of each block
+  for eP in PBlks # end index of each block
+    P = sP:eP
+    ovP[:,:,P] = pqP[SP['o'],SP['v'],P]
+    vvP[:,:,P] = pqP[SP['v'],SP['v'],P]
+    @tensoropt vvP[:,:,P][a,b,P] -= T1[a,i] * ovP[:,:,P][i,b,P]
+    voP[:,:,P] = pqP[SP['v'],SP['o'],P]
+    @tensoropt voP[:,:,P][a,i,P] += T1[b,i] * vvP[:,:,P][a,b,P]
+    ooP[:,:,P] = pqP[SP['o'],SP['o'],P]
+    @tensoropt voP[:,:,P][a,i,P] -= T1[a,j] * ooP[:,:,P][j,i,P]
+    @tensoropt ooP[:,:,P][i,j,P] += T1[b,j] * ovP[:,:,P][i,b,P]
+    sP = eP + 1
+  end
+  closemmap(EC,ovPfile,ovP)
+  closemmap(EC,voPfile,voP)
+  closemmap(EC,ooPfile,ooP)
+  closemmap(EC,vvPfile,vvP)
+  close(pqPfile)
+end
 
+"""
+  compare to 4-idx dressed integrals
+"""
+function test_dressed_ints(EC,T1)
+  calc_dressed_ints(EC,T1)
+  ooPfile, ooP = mmap(EC,"d_ooP")
+  vvPfile, vvP = mmap(EC,"d_vvP")
+  @tensoropt abij[a,b,i,j] := vvP[a,b,P] * ooP[i,j,P]
+  close(vvPfile)
+  if isapprox(permutedims(abij,(1,3,2,4)), load(EC,"d_vovo"), atol = 1e-6)
+    println("dressed integrals (ab|ij) ok")
+  else
+    println("dressed integrals (ab|ij) not ok")
+  end
+  voPfile, voP = mmap(EC,"d_voP")
+  @tensoropt aijk[a,i,j,k] := voP[a,i,P] * ooP[j,k,P]
+  if isapprox(permutedims(aijk,(1,3,2,4)), load(EC,"d_vooo"), atol = 1e-4)
+    println("dressed integrals (ai|jk) ok")
+  else
+    println("dressed integrals (ai|jk) not ok")
+  end
+  ovPfile, ovP = mmap(EC,"d_ovP")
+  @tensoropt aijb[a,i,j,b] := voP[a,i,P] * ovP[j,b,P]
+  if isapprox(permutedims(aijb,(1,3,2,4)), load(EC,"d_voov"), atol = 1e-6)
+    println("dressed integrals (ai|jb) ok")
+  else
+    println("dressed integrals (ai|jb) not ok")
+  end
+  close(ovPfile)
+  close(voPfile)
+  close(ooPfile)
+end
 
+""" calculate CCSDT and DC-CCSDT amplitudes (TODO: combine with calc_cc) """
+function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
+  nocc = length(EC.space['o'])
 
   #Charlotte start
 
   pqrs = permutedims(ints2(EC,"::::",SCα),(1,3,2,4))
   n = size(pqrs,1)
   B, S, Bt = svd(reshape(pqrs, (n^2,n^2)))
-  display(S)
+  # display(S)
 
   naux1 = 0
   for s in S
@@ -755,16 +829,22 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
       break
     end
   end
-  #println(naux)
+  println(naux1)
   #display(S[1:naux])
   
   #get integral decomposition
   pqP = B[:,1:naux1].*sqrt.(S[1:naux1]')
   #display(pqP)
-  
   #B_comparison = pqP * pqP'
   #bool = B_comparison ≈ reshape(pqrs, (n^2,n^2))
   #println(bool)
+  save(EC, "pqP", reshape(pqP, (n,n,naux1)))
+  pqP = nothing
+
+  #get dressed integrals
+  calc_dressed_3idx(EC,T1)
+  # test_dressed_ints(EC,T1) #DEBUG
+
 
   #println(typeof(T3))
   #display(T3)
@@ -777,6 +857,8 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
   #Triples_Amplitudes[a,i,b,j,c,k] = zeros(TriplesAmplitudes{nvirt,nocc,nvirt,nocc,nvirt,nocc})
   #typeof(trippp)
 
+  t3file, T3 = mmap(EC, "amps3")
+  trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
   for ijk in axes(T3,4)
     i,j,k = Tuple(trippp[ijk])                                            #trippp is giving the indices according to the joint index ijk as a tuple
     Triples_Amplitudes[:,i,:,j,:,k] = T3[:,:,:,ijk]
@@ -786,6 +868,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
     Triples_Amplitudes[:,j,:,k,:,i] = permutedims(T3[:,:,:,ijk],(2,3,1))
     Triples_Amplitudes[:,k,:,i,:,j] = permutedims(T3[:,:,:,ijk],(3,1,2))
   end
+  close(t3file)
   
   #display(Triples_Amplitudes_matrix)
 
@@ -823,7 +906,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
   display(S2[1:naux2])
 
   UaiX = U[:,1:naux2]
-  display(UaiX)
+  # display(UaiX)
 
   #B_comparison = pqP * pqP'
   #bool = B_comparison ≈ reshape(pqrs, (n^2,n^2))
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 196bc82..3acd3fc 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -87,8 +87,7 @@ end
     otherwise return as a triangular cut.
 """
 function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
-  sc = spincase
-  if isnothing(sc)
+  if isnothing(spincase)
     second_el_alpha = isalphaspin(spaces[2],spaces[4])
     if isalphaspin(spaces[1],spaces[3])
       if second_el_alpha
@@ -100,6 +99,8 @@ function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
       !second_el_alpha || error("Use αβ integrals to get the βα block "*spaces)
       sc = SCβ
     end
+  else 
+    sc = spincase
   end
   allint = integ2(EC.fd, sc)
   if ndims(allint) == 4

From b947a5cdb61169149cf73cce786e3a686c34707e Mon Sep 17 00:00:00 2001
From: Charlotte Rickert
 <charlotterickert@b0-de-28-35-08-87.dhcp.mpi-stuttgart.mpg.de>
Date: Tue, 9 May 2023 16:26:33 +0200
Subject: [PATCH 006/213] integrals and amplitudes decomposed

---
 src/cc.jl | 53 ++++++++++++++++++++++++++++++++++-------------------
 1 file changed, 34 insertions(+), 19 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 4d7ed58..b3084f4 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -728,9 +728,20 @@ function calc_cc(EC::ECInfo, T1, T2, dc = false)
   return Eh,T1,T2
 end
 
-""" calculate CCSDT and DC-CCSDT amplitudes (TODO: combine with calc_cc) """
-function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
+
+#Charlotte start
+""" calculate DCSDT"""
+function calc_ccsdt(EC::ECInfo, T1, T2, dc = true)
+  
+  naux2 = calc_triples_decomposition(EC)
+  calc_triples_residuals(EC, T1, T2, naux2)
+  
+end
+
+
+function calc_triples_decomposition(EC::ECInfo, dc = true)
   nocc = length(EC.space['o'])
+  nvirt = length(EC.space['v'])
   t3file, T3 = mmap(EC, "amps3")
   trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
   for ijk in axes(T3,4)
@@ -739,13 +750,9 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
   close(t3file)
 
 
-
-  #Charlotte start
-
   pqrs = permutedims(ints2(EC,"::::",SCα),(1,3,2,4))
   n = size(pqrs,1)
   B, S, Bt = svd(reshape(pqrs, (n^2,n^2)))
-  display(S)
 
   naux1 = 0
   for s in S
@@ -755,12 +762,9 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
       break
     end
   end
-  #println(naux)
-  #display(S[1:naux])
   
   #get integral decomposition
   pqP = B[:,1:naux1].*sqrt.(S[1:naux1]')
-  #display(pqP)
   
   #B_comparison = pqP * pqP'
   #bool = B_comparison ≈ reshape(pqrs, (n^2,n^2))
@@ -769,12 +773,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
   #println(typeof(T3))
   #display(T3)
 
-  nvirt = length(EC.space['v'])
-  
-  #println(nvirt)
-
   Triples_Amplitudes = Base.zeros(nvirt,nocc,nvirt,nocc,nvirt,nocc)
-  #Triples_Amplitudes[a,i,b,j,c,k] = zeros(TriplesAmplitudes{nvirt,nocc,nvirt,nocc,nvirt,nocc})
   #typeof(trippp)
 
   for ijk in axes(T3,4)
@@ -810,27 +809,43 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
 
   U, S2, Ut = svd(reshape(Triples_Amplitudes, (nocc * nvirt, nocc*nocc*nvirt*nvirt)))
 
+  naux2_threshold = 2*10^-3
   naux2 = 0
   for s in S2
-    if s > 2*10^-3
+    if s > naux2_threshold
       naux2 += 1
     else
       break
     end
   end
 
-  println(naux2)
-  display(S2[1:naux2])
+  #println(naux2)
+  #display(S2[1:naux2])
 
   UaiX = U[:,1:naux2]
-  display(UaiX)
+  #display(UaiX)
 
   #B_comparison = pqP * pqP'
   #bool = B_comparison ≈ reshape(pqrs, (n^2,n^2))
   #println(bool)
 
-  #Charlotte end
+  return naux2
 
+  
 end
 
+
+
+function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
+
+  R3decomp = zeros(length(naux2),length(naux2),length(naux2))
+
+  @tensor T2t[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
+
+  return R3decomp
+  
+end
+
+#Charlotte end
+
 end #module

From 59780c0f425d45f434aa446b28c1a1bc7bdd4689 Mon Sep 17 00:00:00 2001
From: Charlotte Rickert <rickertc@hu-berlin.de>
Date: Wed, 10 May 2023 15:22:40 +0200
Subject: [PATCH 007/213] triples residuals thetas

---
 src/cc.jl | 131 +++++++++++++++++++++++++++++++++++++++++++-----------
 1 file changed, 104 insertions(+), 27 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 48ef1fc..ec1ccba 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -931,34 +931,72 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
 
   UaiX = reshape(U[:,1:naux2], (nvirt,nocc,naux2))
   
-  #display(UaiX)
+  rescaledU = deepcopy(UaiX)
+  
+  for a in 1:nvirt
+    for i in 1:nocc
+      rescaledU[a,i,:] *= EC.ϵv[a] - EC.ϵo[i]
+    end
+  end
+
+  @tensoropt begin
+    Intermediate1[X,Y] := UaiX[a,i,X] * rescaledU[a,i,Y]
+  end
 
-  save(EC,"U_aiX",UaiX)
+  Intermediate2 = eigen(Intermediate1)
+  save(EC, "epsilonX", Intermediate2.values)
 
   @tensoropt begin
-     T3_decomp_starting_guess[X,Y,Z] := (((Triples_Amplitudes[a,i,b,j,c,k] * UaiX[a,i,X]) * UaiX[b,j,Y]) * UaiX[c,k,Z])
+    UaiX2[a,i,Y] := Intermediate2.vectors[X,Y] * UaiX[a,i,X]
+  end
+
+  #display(UaiX2)
+  #UaiX2 Test:
 
+  rescaledU2 = deepcopy(UaiX2)
+  for a in 1:nvirt
+    for i in 1:nocc
+      rescaledU2[a,i,:] *= (EC.ϵv[a] - EC.ϵo[i])
+    end
   end
 
-  #display(T3_decomp_starting_guess)
+  @tensoropt begin
+    TestIntermediate1[X,Y] := UaiX2[a,i,X] * rescaledU2[a,i,Y]
+  end
+
+  #display(TestIntermediate1)
+  
+  testvector1 = diag(TestIntermediate1)
+  testbool = Intermediate2.values ≈ testvector1
+  print(testbool)
+
+  save(EC,"U_aiX2",UaiX2)
 
   @tensoropt begin
-    T3_decomp_check[a,i,b,j,c,k] := T3_decomp_starting_guess[X,Y,Z] * UaiX[a,i,X] * UaiX[b,j,Y] * UaiX[c,k,Z]
+    T3_decomp_starting_guess[X,Y,Z] := (((Triples_Amplitudes[a,i,b,j,c,k] * UaiX2[a,i,X]) * UaiX2[b,j,Y]) * UaiX2[c,k,Z])
   end
 
-  display(Triples_Amplitudes[:,:,:,:,:,1])
-  println("AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA")
-  display(T3_decomp_check[:,:,:,:,:,1])
+  save(EC,"T3_XYZ",T3_decomp_starting_guess)
+
+  #display(T3_decomp_starting_guess)
+
+  #@tensoropt begin
+  #  T3_decomp_check[a,i,b,j,c,k] := T3_decomp_starting_guess[X,Y,Z] * UaiX[a,i,X] * UaiX[b,j,Y] * UaiX[c,k,Z]
+  #end
 
-  println(size(T3_decomp_check))
-  println(typeof(T3_decomp_check))
-  println(size(Triples_Amplitudes))
-  println(typeof(Triples_Amplitudes))
+  #display(Triples_Amplitudes[:,:,:,:,:,1])
+  #println("AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA")
+  #display(T3_decomp_check[:,:,:,:,:,1])
 
+  #println(size(T3_decomp_check))
+  #println(typeof(T3_decomp_check))
+  #println(size(Triples_Amplitudes))
+  #println(typeof(Triples_Amplitudes))
 
-  bool = T3_decomp_check ≈ Triples_Amplitudes
-  println("True or False?")
-  println(bool)
+
+  #bool = T3_decomp_check ≈ Triples_Amplitudes
+  #println("True or False?")
+  #println(bool)
 
   return naux2
 
@@ -969,37 +1007,76 @@ end
 
 function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
 
-  println(naux2)
-  R3decomp = Base.zeros(naux2,naux2,naux2) #nicht nötig, oder?
-
+  #println(naux2)
+  #R3decomp = Base.zeros(naux2,naux2,naux2) #nicht nötig, oder?
   #display(R3decomp)
 
-  UaiX = load(EC,"U_aiX")
-
-  #display(UaiX)
+  #load UaiX2
+  UaiX2 = load(EC,"U_aiX2")
+  #display(UaiX2)
 
+  #load decomposed amplitudes
   T3_XYZ = load(EC, "T3_XYZ")
-
   #display(T3_XYZ)
-  
+
+  #load df coeff
   ovPfile, ovP = mmap(EC,"d_ovP")
   voPfile, voP = mmap(EC,"d_voP")
   ooPfile, ooP = mmap(EC,"d_ooP")
   vvPfile, vvP = mmap(EC,"d_vvP")
 
-  @tensoropt begin
-     #R3decomp[X,Y,Z] := 
+  #load dressed fock matrices
+  SP = EC.space
+  dfock = load(EC,"dfock"*'o')    
+  foo = dfock[SP['o'],SP['o']]
+  fov = dfock[SP['o'],SP['v']]
+  fvo = dfock[SP['v'],SP['o']]
+  fvv = dfock[SP['v'],SP['v']]
+  
 
-  end
+  
+  @tensoropt TaiX[a,i,X] := UaiX2[b,j,X] * T2[a,b,i,j]
+  @tensoropt S[a,i,X] := UaiX2[b,j,X] * T2[b,a,i,j]
+  @tensoropt TStrich[a,i,X] := 2* TaiX[a,i,X] - S[a,i,X]
+  @tensoropt BovQX[i,a,Q,X] := ooP[j,i,Q] * UaiX2[a,j,X]
+  @tensoropt BvoQX[a,i,Q,X] := vvP[a,b,Q] * UaiX2[b,i,X]
+  @tensoropt BooQX[i,j,Q,X] := ovP[i,a,Q] * UaiX2[a,j,X]
+  @tensoropt A[Q,X] := ovP[i,a,Q] * UaiX2[a,i,X]
+  
+  @tensoropt IntermediateTheta[Q,Z',Z] := ovP[m,e,Q] * (UaiX2[e,k,Y'] * (T3_XYZ[X',Y',Z'] * (UaiX2[c,m,X'] * UaiX2[c,k,Z])))
+  
+  @tensoropt Thetavirt[b,d,Z] := vvP[b,d,Q] * (voP[c,k,Q] * UaiX2[c,k,Z])
+  @tensoropt Thetavirt[b,d,Z] -= fov[l,d] * TaiX[b,l,Z]
+  @tensoropt Thetavirt[b,d,Z] += UaiX2[c,k,Z] * (T2[c,b,l,m] * (ooP[l,k,Q] * ovP[m,d,Q]))
+  @tensoropt Thetavirt[b,d,Z] += vvP[b,d,Q] * (ovP[l,e,Q] * TStrich[e,l,Z])
+  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (vvP[b,e,Q] * TaiX[e,l,Z])
+  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (T2[b,e,l,k] * (UaiX2[c,k,Z] * vvP[c,e,Q]))
+  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (UaiX2[b,l,Z'] * (T3_XYZ[X',Z,Z'] * A[Q,X']))
+  @tensoropt Thetavirt[b,d,Z] += 0.5* ovP[l,d,Q] * (UaiX2[b,l,Z'] * IntermediateTheta[Q,Z',Z])
+  @tensoropt Thetavirt[b,d,Z] += 0.5* T3_XYZ[X',Y',Z] * (UaiX2[b,m,Y'] * (ovP[l,d,Q] * BooQX[m,l,Q,X']))
+  
+  @tensoropt Thetaocc[l,j,Z] := ooP[l,j,Q] * (voP[c,k,Q] * UaiX2[c,k,Z])
+  @tensoropt Thetaocc[l,j,Z] += ooP[l,j,Q] * (ovP[m,d,Q] * TStrich[d,m,Z])
+  @tensoropt Thetaocc[l,j,Z] -= ooP[m,j,Q] * (ovP[l,d,Q] * TaiX[d,m,Z])
+  @tensoropt Thetaocc[l,j,Z] -= UaiX2[c,k,Z] * (T2[c,d,m,j] * (ovP[l,d,Q] * ooP[m,k,Q]))
+  @tensoropt Thetaocc[l,j,Z] += UaiX2[c,k,Z] * (T2[d,e,k,j]* (ovP[l,e,Q] * vvP[c,d,Q]))
+  @tensoropt Thetaocc[l,j,Z] += ovP[l,d,Q] * (UaiX2[d,j,Z']* (T3_XYZ[X',Z,Z'] * A[Q,X']))
+  @tensoropt Thetaocc[l,j,Z] -= 0.5 * ovP[l,d,Q] * (UaiX2[d,j,Z'] * IntermediateTheta[Q,Z',Z])
+  @tensoropt Thetaocc[l,j,Z] -= 0.5 * T3_XYZ[X',Z,Z'] * (BooQX[l,m,Q,X'] * BooQX[m,j,Q,Z'])
+
+
+  @tensoropt Term1[X,Y,Z] := (TaiX[b,l,X] * Thetaocc[l,j,Z] - Thetavirt[b,d,Z] * TaiX[d,j,X]) * UaiX2[b,j,Y]
+  #@tensoropt R3decomp[X,Y,Z] := Term1[X,Y,Z]
+  
   #display(R3decomp)
 
   #@tensor T2t[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
 
-  return R3decomp
 
   close(ovPfile)
   close(voPfile)
   close(ooPfile)
+  close(vvPfile)
   
 end
 

From e5ef88ad82f750806ad6951bda7d34bb323a343d Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 10 May 2023 15:23:37 +0200
Subject: [PATCH 008/213] Singles and Doubles residual triples contributions

---
 src/cc.jl | 187 +++++++++++++++++++++---------------------------------
 1 file changed, 72 insertions(+), 115 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 48ef1fc..eb49767 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -728,33 +728,6 @@ function calc_cc(EC::ECInfo, T1, T2, dc = false)
   return Eh,T1,T2
 end
 
-
-
-
-
-
-
-
-
-
-
-#Charlotte start
-""" calculate DCSDT"""
-function calc_ccsdt(EC::ECInfo, T1, T2, dc = true)
-  
-  naux2 = calc_triples_decomposition(EC)
-  #get dressed integrals
-  calc_dressed_3idx(EC,T1)
-  # test_dressed_ints(EC,T1) #DEBUG
-
-  T3_XYZ = Base.zeros(naux2,naux2,naux2)
-  save(EC,"T3_XYZ",T3_XYZ)
-
-  calc_triples_residuals(EC, T1, T2, naux2)
-  
-end
-
-
 """
 generate end-of-block indices for auxiliary basis
 """
@@ -837,15 +810,60 @@ function test_dressed_ints(EC,T1)
   close(ooPfile)
 end
 
-function calc_triples_decomposition(EC::ECInfo, dc = true)
+"""
+  Update decomposed triples amplitudes.
+"""
+function update_triples(R3, shift)
+  ΔT3 = deepcopy(R3)
+  ϵX = load(EC,"epsilonX")
+  for I ∈ CartesianIndices(ΔT3)
+    X,Y,Z = Tuple(I)
+    ΔT3[I] /= -(ϵX[X] + ϵX[Y] + ϵX[Z] + shift)
+  end
+  return ΔT3
+end
+
+function add_to_singles_and_doubles_residuals(EC, R1, R2)
+  SP = EC.space
+  ooPfile, ooP = mmap(EC,"d_ooP")
+  ovPfile, ovP = mmap(EC,"d_ovP")
+  Txyz = load(EC,"T3_XYZ")
+  
+  U = load(EC,"U_aiX2")
+
+  @tensoropt Boo[i,j,P,X] := ovP[i,a,P] * U[a,j,X]
+  @tensoropt A[P,X] := Boo[i,i,X,P] 
+  @tensoropt BBU[Z,d,j] := (ovP[j,c,P] * ovP[k,d,P]) * U[c,k,Z]
+
+  @tensoropt R1[a,i] += U[a,i,X] *(Txyz[X,Y,Z] *( 2.0*A[P,Y] * A[P,Z] - Boo[j,k,P,Z] * Boo[k,j,P,Y] ))
+  @tensoropt R1[a,i] -= U[a,j,Y] *( 2.0*Boo[j,i,P,X]*(Txyz[X,Y,Z] * A[P,Z]) - Txyz[X,Y,Z] *(U[d,i,X]*BBU[Z,i,j] ))
+
+  BBU = nothing
+
+  @tensoropt Bov[i,a,P,X] := ooP[j,i,P] * U[a,j,X]
+  vvPfile, vvP = mmap(EC,"d_vvP")
+  @tensoropt Bvo[i,a,P,X] := vvP[a,b,P] * U[b,i,X]
+  close(vvPfile)
+  vvP = nothing
+  dfock = load(EC,"dfock"*'o')
+  fov = dfock[SP['o'],SP['v']]
+  # R2[abij] = RR2[abij] + RR2[baji]  
+  @tensoropt RR2[a,b,i,j] += U[a,i,X] * (U[b,j,Y] * (Txyz[X,Y,Z] * (fov[k,c]*U[c,k,Z])) - (Txyz[X,Y,Z] * U[b,k,Z])* (fov[k,c]*U[c,j,Y]))
+  @tensoropt RR2[a,b,i,j] += 2.0*U[b,j,Y] * ((Bov[i,a,P,Z]  - Bvo[a,i,P,Z])*(Txyz[X,Y,Z] * A[P,X]))
+  @tensoropt RR2[a,b,i,j] -= (Bov[i,a,P,Z]  - Bvo[a,i,P,Z])*(Boo[k,j,P,Y] * (Txyz[X,Y,Z] * U[b,k,X]))
+  @tensoropt RR2[a,b,i,j] -= U[b,j,Z] * (Txyz[X,Y,Z] * (Bvo[a,k,P,X] * Boo[k,i,P,Y] - U[a,k,Y] * (Bov[i,c,P,X] * ovP[k,c,P])))
+  @tensoropt R2[a,b,i,j] += RR2[a,b,i,j] + RR2[b,a,j,i]
+  close(ovPfile)
+  close(ooPfile)
+
+  return R1,R2
+end
+
+""" calculate CCSDT and DC-CCSDT amplitudes (TODO: combine with calc_cc) """
+function calc_ccsdt(EC::ECInfo, T1, T2, dc = false)
   nocc = length(EC.space['o'])
-  nvirt = length(EC.space['v'])
-  t3file, T3 = mmap(EC, "amps3")
-  trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
-  for ijk in axes(T3,4)
-    println(trippp[ijk],sum(T3[:,:,:,ijk]))
-  end
-  close(t3file)
+
+  #Charlotte start
 
   pqrs = permutedims(ints2(EC,"::::",SCα),(1,3,2,4))
   n = size(pqrs,1)
@@ -860,8 +878,7 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
       break
     end
   end
-  
-  #println(naux1)
+  println(naux1)
   #display(S[1:naux])
   
   #get integral decomposition
@@ -871,13 +888,22 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
   #bool = B_comparison ≈ reshape(pqrs, (n^2,n^2))
   #println(bool)
   save(EC, "pqP", reshape(pqP, (n,n,naux1)))
-  pqP = nothing                                            #Warum pqP = nothing???
+  pqP = nothing
+
+  #get dressed integrals
+  calc_dressed_3idx(EC,T1)
+  # test_dressed_ints(EC,T1) #DEBUG
 
 
   #println(typeof(T3))
   #display(T3)
 
+  nvirt = length(EC.space['v'])
+  
+  #println(nvirt)
+
   Triples_Amplitudes = Base.zeros(nvirt,nocc,nvirt,nocc,nvirt,nocc)
+  #Triples_Amplitudes[a,i,b,j,c,k] = zeros(TriplesAmplitudes{nvirt,nocc,nvirt,nocc,nvirt,nocc})
   #typeof(trippp)
 
   t3file, T3 = mmap(EC, "amps3")
@@ -916,96 +942,27 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
 
   U, S2, Ut = svd(reshape(Triples_Amplitudes, (nocc * nvirt, nocc*nocc*nvirt*nvirt)))
 
-  naux2_threshold = 1*10^-3
   naux2 = 0
   for s in S2
-    if s > naux2_threshold
+    if s > 2*10^-3
       naux2 += 1
     else
       break
     end
   end
 
-  #println(naux2)
-  #display(S2[1:naux2])
-
-  UaiX = reshape(U[:,1:naux2], (nvirt,nocc,naux2))
-  
-  #display(UaiX)
-
-  save(EC,"U_aiX",UaiX)
-
-  @tensoropt begin
-     T3_decomp_starting_guess[X,Y,Z] := (((Triples_Amplitudes[a,i,b,j,c,k] * UaiX[a,i,X]) * UaiX[b,j,Y]) * UaiX[c,k,Z])
-
-  end
-
-  #display(T3_decomp_starting_guess)
-
-  @tensoropt begin
-    T3_decomp_check[a,i,b,j,c,k] := T3_decomp_starting_guess[X,Y,Z] * UaiX[a,i,X] * UaiX[b,j,Y] * UaiX[c,k,Z]
-  end
-
-  display(Triples_Amplitudes[:,:,:,:,:,1])
-  println("AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA")
-  display(T3_decomp_check[:,:,:,:,:,1])
-
-  println(size(T3_decomp_check))
-  println(typeof(T3_decomp_check))
-  println(size(Triples_Amplitudes))
-  println(typeof(Triples_Amplitudes))
-
-
-  bool = T3_decomp_check ≈ Triples_Amplitudes
-  println("True or False?")
-  println(bool)
-
-  return naux2
-
-  
-end
-
-
-
-function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
-
   println(naux2)
-  R3decomp = Base.zeros(naux2,naux2,naux2) #nicht nötig, oder?
-
-  #display(R3decomp)
-
-  UaiX = load(EC,"U_aiX")
+  display(S2[1:naux2])
 
-  #display(UaiX)
-
-  T3_XYZ = load(EC, "T3_XYZ")
-
-  #display(T3_XYZ)
-  
-  ovPfile, ovP = mmap(EC,"d_ovP")
-  voPfile, voP = mmap(EC,"d_voP")
-  ooPfile, ooP = mmap(EC,"d_ooP")
-  vvPfile, vvP = mmap(EC,"d_vvP")
-
-  @tensoropt begin
-     #R3decomp[X,Y,Z] := 
+  UaiX = U[:,1:naux2]
+  # display(UaiX)
 
-  end
-  #display(R3decomp)
-
-  #@tensor T2t[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
+  #B_comparison = pqP * pqP'
+  #bool = B_comparison ≈ reshape(pqrs, (n^2,n^2))
+  #println(bool)
 
-  return R3decomp
+  #Charlotte end
 
-  close(ovPfile)
-  close(voPfile)
-  close(ooPfile)
-  
 end
 
-
-#Erklärung für save Funktion: save(EC, NamedesFiles,dasgespeichertwerdensoll, zuspeichernder Tensor)
-
-#Charlotte end
-
 end #module

From 7e3250657839e4d608d5f5b4deb7fb3d0175ba95 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 11 May 2023 10:43:24 +0200
Subject: [PATCH 009/213] Fix R2(T3) and R1(T3)

---
 src/cc.jl | 69 ++++++++++++++++++++++++++++++++++++-------------------
 1 file changed, 46 insertions(+), 23 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 2df6155..b290ff2 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -747,11 +747,14 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = true)
   calc_dressed_3idx(EC,T1)
   # test_dressed_ints(EC,T1) #DEBUG
 
-  T3_XYZ = Base.zeros(naux2,naux2,naux2)
-  save(EC,"T3_XYZ",T3_XYZ)
-
   calc_triples_residuals(EC, T1, T2, naux2)
   
+  R1,R2 = add_to_singles_and_doubles_residuals(EC)
+  #test 
+  # @tensoropt ETb3 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j]) * R2[a,b,i,j])
+  # println("ETb3: ",ETb3)
+  # @tensoropt ETT1 = 2.0*scalar(T1[a,i] * R1[a,i])
+  # println("ETT1: ",ETT1)
 end
 
 
@@ -847,36 +850,37 @@ function update_triples(R3, shift)
   return ΔT3
 end
 
-function add_to_singles_and_doubles_residuals(EC, R1, R2)
+function add_to_singles_and_doubles_residuals(EC)
   SP = EC.space
   ooPfile, ooP = mmap(EC,"d_ooP")
   ovPfile, ovP = mmap(EC,"d_ovP")
   Txyz = load(EC,"T3_XYZ")
   
   U = load(EC,"U_aiX2")
+  println(size(U))
 
   @tensoropt Boo[i,j,P,X] := ovP[i,a,P] * U[a,j,X]
-  @tensoropt A[P,X] := Boo[i,i,X,P] 
+  @tensoropt A[P,X] := Boo[i,i,P,X] 
   @tensoropt BBU[Z,d,j] := (ovP[j,c,P] * ovP[k,d,P]) * U[c,k,Z]
 
-  @tensoropt R1[a,i] += U[a,i,X] *(Txyz[X,Y,Z] *( 2.0*A[P,Y] * A[P,Z] - Boo[j,k,P,Z] * Boo[k,j,P,Y] ))
-  @tensoropt R1[a,i] -= U[a,j,Y] *( 2.0*Boo[j,i,P,X]*(Txyz[X,Y,Z] * A[P,Z]) - Txyz[X,Y,Z] *(U[d,i,X]*BBU[Z,i,j] ))
+  @tensoropt R1[a,i] := U[a,i,X] *(Txyz[X,Y,Z] *( 2.0*A[P,Y] * A[P,Z] - Boo[j,k,P,Z] * Boo[k,j,P,Y] ))
+  @tensoropt R1[a,i] -= U[a,j,Y] *( 2.0*Boo[j,i,P,X]*(Txyz[X,Y,Z] * A[P,Z]) - Txyz[X,Y,Z] *(U[d,i,X]*BBU[Z,d,j] ))
 
   BBU = nothing
 
   @tensoropt Bov[i,a,P,X] := ooP[j,i,P] * U[a,j,X]
   vvPfile, vvP = mmap(EC,"d_vvP")
-  @tensoropt Bvo[i,a,P,X] := vvP[a,b,P] * U[b,i,X]
+  @tensoropt Bvo[a,i,P,X] := vvP[a,b,P] * U[b,i,X]
   close(vvPfile)
   vvP = nothing
   dfock = load(EC,"dfock"*'o')
   fov = dfock[SP['o'],SP['v']]
   # R2[abij] = RR2[abij] + RR2[baji]  
-  @tensoropt RR2[a,b,i,j] += U[a,i,X] * (U[b,j,Y] * (Txyz[X,Y,Z] * (fov[k,c]*U[c,k,Z])) - (Txyz[X,Y,Z] * U[b,k,Z])* (fov[k,c]*U[c,j,Y]))
-  @tensoropt RR2[a,b,i,j] += 2.0*U[b,j,Y] * ((Bov[i,a,P,Z]  - Bvo[a,i,P,Z])*(Txyz[X,Y,Z] * A[P,X]))
-  @tensoropt RR2[a,b,i,j] -= (Bov[i,a,P,Z]  - Bvo[a,i,P,Z])*(Boo[k,j,P,Y] * (Txyz[X,Y,Z] * U[b,k,X]))
+  @tensoropt RR2[a,b,i,j] := U[a,i,X] * (U[b,j,Y] * (Txyz[X,Y,Z] * (fov[k,c]*U[c,k,Z])) - (Txyz[X,Y,Z] * U[b,k,Z])* (fov[k,c]*U[c,j,Y]))
+  @tensoropt RR2[a,b,i,j] := 2.0*U[b,j,Y] * ((Bvo[a,i,P,Z] - Bov[i,a,P,Z])*(Txyz[X,Y,Z] * A[P,X]))
+  @tensoropt RR2[a,b,i,j] += (Bov[i,a,P,Z]  - Bvo[a,i,P,Z])*(Boo[k,j,P,Y] * (Txyz[X,Y,Z] * U[b,k,X]))
   @tensoropt RR2[a,b,i,j] -= U[b,j,Z] * (Txyz[X,Y,Z] * (Bvo[a,k,P,X] * Boo[k,i,P,Y] - U[a,k,Y] * (Bov[i,c,P,X] * ovP[k,c,P])))
-  @tensoropt R2[a,b,i,j] += RR2[a,b,i,j] + RR2[b,a,j,i]
+  @tensoropt R2[a,b,i,j] := RR2[a,b,i,j] + RR2[b,a,j,i]
   close(ovPfile)
   close(ooPfile)
 
@@ -887,12 +891,12 @@ end
 function calc_triples_decomposition(EC::ECInfo, dc = true)
   nocc = length(EC.space['o'])
   nvirt = length(EC.space['v'])
-  t3file, T3 = mmap(EC, "amps3")
-  trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
-  for ijk in axes(T3,4)
-    println(trippp[ijk],sum(T3[:,:,:,ijk]))
-  end
-  close(t3file)
+  # t3file, T3 = mmap(EC, "amps3")
+  # trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
+  # for ijk in axes(T3,4)
+  #   println(trippp[ijk],sum(T3[:,:,:,ijk]))
+  # end
+  # close(t3file)
 
   pqrs = permutedims(ints2(EC,"::::",SCα),(1,3,2,4))
   n = size(pqrs,1)
@@ -939,7 +943,8 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
     Triples_Amplitudes[:,k,:,i,:,j] = permutedims(T3[:,:,:,ijk],(3,1,2))
   end
   close(t3file)
-  
+ 
+
   #display(Triples_Amplitudes_matrix)
 
   
@@ -963,7 +968,7 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
 
   U, S2, Ut = svd(reshape(Triples_Amplitudes, (nocc * nvirt, nocc*nocc*nvirt*nvirt)))
 
-  naux2_threshold = 1*10^-3
+  naux2_threshold = 1*10^-5
   naux2 = 0
   for s in S2
     if s > naux2_threshold
@@ -1027,9 +1032,27 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
 
   #display(T3_decomp_starting_guess)
 
-  #@tensoropt begin
-  #  T3_decomp_check[a,i,b,j,c,k] := T3_decomp_starting_guess[X,Y,Z] * UaiX[a,i,X] * UaiX[b,j,Y] * UaiX[c,k,Z]
-  #end
+  # @tensoropt begin
+  #  T3_decomp_check[a,i,b,j,c,k] := T3_decomp_starting_guess[X,Y,Z] * UaiX2[a,i,X] * UaiX2[b,j,Y] * UaiX2[c,k,Z]
+  # end
+
+  # # test [T]
+  # Enb3 = 0.0
+  # for i = 1:nocc
+  #   for j = 1:nocc
+  #     for k = 1:nocc
+  #       for a = 1:nvirt
+  #         for b = 1:nvirt
+  #           for c = 1:nvirt
+  #             W = (T3_decomp_check[a,i,b,j,c,k] * (EC.ϵv[a] + EC.ϵv[b] + EC.ϵv[c] - EC.ϵo[i] - EC.ϵo[j] - EC.ϵo[k]))
+  #             Enb3 += W*(4/3*T3_decomp_check[a,i,b,j,c,k]-2.0* T3_decomp_check[a,i,b,k,c,j]+2/3*T3_decomp_check[c,i,a,j,b,k])
+  #           end
+  #         end
+  #       end
+  #     end
+  #   end
+  # end
+  # println("Enb3: ",Enb3)
 
   #display(Triples_Amplitudes[:,:,:,:,:,1])
   #println("AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA")

From 8445e0e3875de9a991d85361d9a26cf59fbce017 Mon Sep 17 00:00:00 2001
From: Charlotte Rickert <rickertc@hu-berlin.de>
Date: Thu, 11 May 2023 10:46:32 +0200
Subject: [PATCH 010/213] Triples Resiudals

---
 src/cc.jl | 109 +++++++++++++++++++++++++++++++++++-------------------
 1 file changed, 71 insertions(+), 38 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index ec1ccba..8aa33b1 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -966,9 +966,9 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
 
   #display(TestIntermediate1)
   
-  testvector1 = diag(TestIntermediate1)
-  testbool = Intermediate2.values ≈ testvector1
-  print(testbool)
+  #testvector1 = diag(TestIntermediate1)
+  #testbool = Intermediate2.values ≈ testvector1
+  #print(testbool)
 
   save(EC,"U_aiX2",UaiX2)
 
@@ -1028,55 +1028,88 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
   #load dressed fock matrices
   SP = EC.space
   dfock = load(EC,"dfock"*'o')    
-  foo = dfock[SP['o'],SP['o']]
-  fov = dfock[SP['o'],SP['v']]
-  fvo = dfock[SP['v'],SP['o']]
-  fvv = dfock[SP['v'],SP['v']]
+  dfoo = dfock[SP['o'],SP['o']]
+  dfov = dfock[SP['o'],SP['v']]
+  dfvo = dfock[SP['v'],SP['o']]
+  dfvv = dfock[SP['v'],SP['v']]
   
 
+  #@tensoropt BovQX[i,a,Q,X] := ooP[j,i,Q] * UaiX2[a,j,X]
+  #@tensoropt BvoQX[a,i,Q,X] := vvP[a,b,Q] * UaiX2[b,i,X]
+
+  @tensoropt Thetavirt[b,d,Z] := vvP[b,d,Q] * (voP[c,k,Q] * UaiX2[c,k,Z]) #virt1
+  @tensoropt Thetavirt[b,d,Z] += UaiX2[c,k,Z] * (T2[c,b,l,m] * (ooP[l,k,Q] * ovP[m,d,Q])) #virt3
+  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (T2[b,e,l,k] * (UaiX2[c,k,Z] * vvP[c,e,Q])) #virt6
   
-  @tensoropt TaiX[a,i,X] := UaiX2[b,j,X] * T2[a,b,i,j]
-  @tensoropt S[a,i,X] := UaiX2[b,j,X] * T2[b,a,i,j]
-  @tensoropt TStrich[a,i,X] := 2* TaiX[a,i,X] - S[a,i,X]
-  @tensoropt BovQX[i,a,Q,X] := ooP[j,i,Q] * UaiX2[a,j,X]
-  @tensoropt BvoQX[a,i,Q,X] := vvP[a,b,Q] * UaiX2[b,i,X]
+  @tensoropt Thetaocc[l,j,Z] := ooP[l,j,Q] * (voP[c,k,Q] * UaiX2[c,k,Z]) #occ1
+  @tensoropt Thetaocc[l,j,Z] -= UaiX2[c,k,Z] * (T2[c,d,m,j] * (ovP[l,d,Q] * ooP[m,k,Q])) #occ4
+  @tensoropt Thetaocc[l,j,Z] += UaiX2[c,k,Z] * (T2[d,e,k,j]* (ovP[l,e,Q] * vvP[c,d,Q])) #occ5
+
   @tensoropt BooQX[i,j,Q,X] := ovP[i,a,Q] * UaiX2[a,j,X]
+  @tensoropt Thetavirt[b,d,Z] += 0.5* T3_XYZ[X',Y',Z] * (UaiX2[b,m,Y'] * (ovP[l,d,Q] * BooQX[m,l,Q,X'])) #virt9
+  @tensoropt Thetaocc[l,j,Z] -= 0.5 * T3_XYZ[X',Z,Z'] * (BooQX[l,m,Q,X'] * BooQX[m,j,Q,Z']) #occ8
+  BooQX = nothing
+
   @tensoropt A[Q,X] := ovP[i,a,Q] * UaiX2[a,i,X]
-  
-  @tensoropt IntermediateTheta[Q,Z',Z] := ovP[m,e,Q] * (UaiX2[e,k,Y'] * (T3_XYZ[X',Y',Z'] * (UaiX2[c,m,X'] * UaiX2[c,k,Z])))
-  
-  @tensoropt Thetavirt[b,d,Z] := vvP[b,d,Q] * (voP[c,k,Q] * UaiX2[c,k,Z])
-  @tensoropt Thetavirt[b,d,Z] -= fov[l,d] * TaiX[b,l,Z]
-  @tensoropt Thetavirt[b,d,Z] += UaiX2[c,k,Z] * (T2[c,b,l,m] * (ooP[l,k,Q] * ovP[m,d,Q]))
-  @tensoropt Thetavirt[b,d,Z] += vvP[b,d,Q] * (ovP[l,e,Q] * TStrich[e,l,Z])
-  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (vvP[b,e,Q] * TaiX[e,l,Z])
-  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (T2[b,e,l,k] * (UaiX2[c,k,Z] * vvP[c,e,Q]))
-  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (UaiX2[b,l,Z'] * (T3_XYZ[X',Z,Z'] * A[Q,X']))
-  @tensoropt Thetavirt[b,d,Z] += 0.5* ovP[l,d,Q] * (UaiX2[b,l,Z'] * IntermediateTheta[Q,Z',Z])
-  @tensoropt Thetavirt[b,d,Z] += 0.5* T3_XYZ[X',Y',Z] * (UaiX2[b,m,Y'] * (ovP[l,d,Q] * BooQX[m,l,Q,X']))
-  
-  @tensoropt Thetaocc[l,j,Z] := ooP[l,j,Q] * (voP[c,k,Q] * UaiX2[c,k,Z])
-  @tensoropt Thetaocc[l,j,Z] += ooP[l,j,Q] * (ovP[m,d,Q] * TStrich[d,m,Z])
-  @tensoropt Thetaocc[l,j,Z] -= ooP[m,j,Q] * (ovP[l,d,Q] * TaiX[d,m,Z])
-  @tensoropt Thetaocc[l,j,Z] -= UaiX2[c,k,Z] * (T2[c,d,m,j] * (ovP[l,d,Q] * ooP[m,k,Q]))
-  @tensoropt Thetaocc[l,j,Z] += UaiX2[c,k,Z] * (T2[d,e,k,j]* (ovP[l,e,Q] * vvP[c,d,Q]))
-  @tensoropt Thetaocc[l,j,Z] += ovP[l,d,Q] * (UaiX2[d,j,Z']* (T3_XYZ[X',Z,Z'] * A[Q,X']))
-  @tensoropt Thetaocc[l,j,Z] -= 0.5 * ovP[l,d,Q] * (UaiX2[d,j,Z'] * IntermediateTheta[Q,Z',Z])
-  @tensoropt Thetaocc[l,j,Z] -= 0.5 * T3_XYZ[X',Z,Z'] * (BooQX[l,m,Q,X'] * BooQX[m,j,Q,Z'])
+  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (UaiX2[b,l,Z'] * (T3_XYZ[X',Z,Z'] * A[Q,X'])) #virt7
+  @tensoropt Thetaocc[l,j,Z] += ovP[l,d,Q] * (UaiX2[d,j,Z']* (T3_XYZ[X',Z,Z'] * A[Q,X']))   #occ6
+  A = nothing
 
+  @tensoropt IntermediateTheta[Q,Z',Z] := ovP[m,e,Q] * (UaiX2[e,k,Y'] * (T3_XYZ[X',Y',Z'] * (UaiX2[c,m,X'] * UaiX2[c,k,Z])))
+  @tensoropt Thetavirt[b,d,Z] += 0.5* ovP[l,d,Q] * (UaiX2[b,l,Z'] * IntermediateTheta[Q,Z',Z]) #virt8
+  @tensoropt Thetaocc[l,j,Z] -= 0.5 * ovP[l,d,Q] * (UaiX2[d,j,Z'] * IntermediateTheta[Q,Z',Z]) #occ7
+  IntermediateTheta = nothing
 
-  @tensoropt Term1[X,Y,Z] := (TaiX[b,l,X] * Thetaocc[l,j,Z] - Thetavirt[b,d,Z] * TaiX[d,j,X]) * UaiX2[b,j,Y]
-  #@tensoropt R3decomp[X,Y,Z] := Term1[X,Y,Z]
+  @tensoropt TaiX[a,i,X] := UaiX2[b,j,X] * T2[a,b,i,j]
+  @tensoropt TStrich[a,i,X] := 2* TaiX[a,i,X] - UaiX2[b,j,X] * T2[b,a,i,j] 
+  @tensoropt Thetavirt[b,d,Z] += vvP[b,d,Q] * (ovP[l,e,Q] * TStrich[e,l,Z]) #virt4
+  @tensoropt Thetaocc[l,j,Z] += ooP[l,j,Q] * (ovP[m,d,Q] * TStrich[d,m,Z]) #occ2
+  TStrich = nothing
+  @tensoropt Thetavirt[b,d,Z] -= dfov[l,d] * TaiX[b,l,Z] #virt2
+  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (vvP[b,e,Q] * TaiX[e,l,Z]) #virt5
+  @tensoropt Thetaocc[l,j,Z] -= ooP[m,j,Q] * (ovP[l,d,Q] * TaiX[d,m,Z]) #occ3
   
-  #display(R3decomp)
-
-  #@tensor T2t[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
+  @tensoropt Term1[X,Y,Z] := (TaiX[b,l,X] * Thetaocc[l,j,Z] - Thetavirt[b,d,Z] * TaiX[d,j,X]) * UaiX2[b,j,Y]
+  Thetaocc = nothing
+  Thetavirt = nothing
+  TaiX = nothing
+
+  @tensoropt R3decomp[X,Y,Z] := Term1[X,Y,Z] + Term1[Y,X,Z] + Term1[X,Z,Y] + Term1[Z,Y,X] + Term1[Z,X,Y] + Term1[Y,Z,X]
+  Term1 = nothing
+
+
+  @tensor TTilde[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
+
+  @tensoropt Intermediate1Term2[l,d,m,e] := ovP[l,d,P] * ovP[m,e,P]
+  @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UaiX2[a,l,X] * ( (dfoo[l,i] + 0.5 * (Intermediate1Term2[l,d,m,e]) * TTilde[d,e,i,m]) * UaiX2[a,i,X'])) #1
+  @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UaiX2[a,i,X] *( (dfvv[a,d] - 0.5 * (Intermediate1Term2[l,d,m,e]) * TTilde[a,e,l,m]) * UaiX2[d,i,X'])) #2
+  Intermediate1Term2 = nothing
+  @tensoropt Term2[X,Y,Z] += (UaiX2[a,i,X] * ((ooP[l,i,P] * vvP[a,d,P]) * UaiX2[d,l,X'])) * (T3_XYZ[X',Y',Z] * (UaiX2[b,j,Y] * UaiX2[b,j,Y'])) #3
+  @tensoropt Term2[X,Y,Z] -= 2* (T3_XYZ[X',Y,Z] *((voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m]) * UaiX2[a,i,X]) * (ovP[l,d,P] * UaiX2[d,l,X'])) #4
+  @tensoropt Term2[X,Y,Z] -= T3_XYZ[X,Y',Z'] * (((UaiX2[c,k,Z] * UaiX2[c,m,Z']) * ooP[m,k,P]) * (UaiX2[b,j,Y] * (ooP[l,j,P] * UaiX2[b,l,Y']))) #5
+  @tensoropt Intermediate2Term2[Y,Y',P] :=  UaiX2[b,j,Y] * (vvP[b,d,P] * UaiX2[d,j,Y'])
+  @tensoropt Intermediate3Term2[X',Y,Z,P] :=  T3_XYZ[X',Y',Z] * (Intermediate2Term2[Y,Y',P])
+  @tensoropt Term2[X,Y,Z] -= (T3_XYZ[X,Y',Z'] * Intermediate2Term2[Y,Y',P]) * (UaiX2[e,k,Z'] * (UaiX2[c,k,Z] * vvP[c,e,P])) #6
+  Intermediate2Term2 = nothing
+  @tensoropt Term2[X,Y,Z] += (ooP[l,i,P] * (UaiX2[a,i,X'] * UaiX2[a,l,X])) * (Intermediate3Term2[X',Y,Z,P] + Intermediate3Term2[X',Z,Y,P]) #7
+  #(T3_XYZ[X',Y',Z] * (UaiX2[b,j,Y] * (vvP[b,d,P] * UaiX2[d,j,Y'])) + T3_XYZ[X',Y,Z'] * (UaiX2[b,j,Z] * (vvP[b,d,P] * UaiX2[d,j,Z'])
+  Intermediate3Term2 = nothing
+  @tensoropt Intermediate4Term2[l,d,a,i] := ovP[l,d,P] * (voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m])
+  @tensoropt Term2[X,Y,Z] += UaiX2[c,k,Z] * ((T3_XYZ[X',Y',Y] * UaiX2[c,l,X']) * (UaiX2[d,k,Y'] * (UaiX2[a,i,X] * Intermediate4Term2[l,d,a,i]))) #8
+  @tensoropt Term2[X,Y,Z] += UaiX2[b,j,Y] * ((T3_XYZ[X',Y',Z] * UaiX2[b,l,X']) * (UaiX2[d,j,Y'] * (UaiX2[a,i,X] * Intermediate4Term2[l,d,a,i]))) #9
+  Intermediate4Term2 = nothing
+
+  @tensoropt R3decomp[X,Y,Z] += Term2[X,Y,Z] + Term2[Y,X,Z] + Term2[Z,Y,X]
+  Term2 = nothing
 
+  #display(R3decomp)
 
   close(ovPfile)
   close(voPfile)
   close(ooPfile)
   close(vvPfile)
+
+  save(EC,"R3_decomp",R3decomp)
   
 end
 

From 227e4110e7208d2b65707f066fd5b1200add5a57 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 11 May 2023 14:56:25 +0200
Subject: [PATCH 011/213] DC-CCSDT

---
 src/cc.jl | 116 ++++++++++++++++++++++++++++++++++++++++++------------
 1 file changed, 90 insertions(+), 26 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index cabb1a4..373f53f 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -731,30 +731,64 @@ end
 
 
 
-
-
-
-
-
-
-
 #Charlotte start
-""" calculate DCSDT"""
+""" calculate DC-CCSDT"""
 function calc_ccsdt(EC::ECInfo, T1, T2, dc = true)
-  
   naux2 = calc_triples_decomposition(EC)
-  #get dressed integrals
-  calc_dressed_3idx(EC,T1)
-  # test_dressed_ints(EC,T1) #DEBUG
 
-  calc_triples_residuals(EC, T1, T2, naux2)
+  println("DC-CCSDT")
+  diis = Diis(EC.scr)
+
+  println("Iter     SqNorm      Energy      DE          Res         Time")
+  NormR1 = 0.0
+  NormT1 = 0.0
+  NormT2 = 0.0
+  NormT3 = 0.0
+  R1 = Float64[]
+  En = 0.0
+  t0 = time_ns()
+  for it in 1:EC.maxit
+    t1 = time_ns()
+    #get dressed integrals
+    calc_dressed_3idx(EC,T1)
+    # test_dressed_ints(EC,T1) #DEBUG
+    t1 = print_time(EC,t1,"dressed 3-idx integrals",2)
+    R1, R2 = calc_ccsd_resid(EC,T1,T2,false)
+    t1 = print_time(EC,t1,"ccsd residual",2)
+    R1, R2 = add_to_singles_and_doubles_residuals(EC,R1,R2)
+    t1 = print_time(EC,t1,"R1(T3) and R2(T3)",2)
+    calc_triples_residuals(EC, T1, T2, naux2)
+    t1 = print_time(EC,t1,"R3",2)
+    NormT1 = calc_singles_norm(T1)
+    NormT2 = calc_doubles_norm(T2)
+    T3 = load(EC,"T3_XYZ")
+    NormT3 = calc_triples_norm(T3)
+    NormR1 = calc_singles_norm(R1)
+    NormR2 = calc_doubles_norm(R2)
+    R3 = load(EC,"R3_decomp")
+    NormR3 = calc_triples_norm(R3)
+    Eh = calc_hylleraas(EC,T1,T2,R1,R2)
+    T1 += update_singles(EC,R1)
+    T2 += update_doubles(EC,R2)
+    T3 += update_triples(EC,R3)
+    T1,T2,T3 = perform(diis,[T1,T2,T3],[R1,R2,R3])
+    save(EC,"T3_XYZ",T3)
+    En = calc_singles_energy(EC, T1)
+    En += calc_doubles_energy(EC,T2)
+    ΔE = En - Eh
+    NormR = NormR1 + NormR2 + NormR3
+    NormT = 1.0 + NormT1 + NormT2 + NormT3
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
+    if NormR < EC.thr
+      break
+    end
+  end
+  println()
+  @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f Sq.Norm of T3: %12.8f \n" NormT1 NormT2 NormT3
+  println()
   
-  R1,R2 = add_to_singles_and_doubles_residuals(EC)
-  #test 
-  # @tensoropt ETb3 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j]) * R2[a,b,i,j])
-  # println("ETb3: ",ETb3)
-  # @tensoropt ETT1 = 2.0*scalar(T1[a,i] * R1[a,i])
-  # println("ETT1: ",ETT1)
+  return En,T1,T2
 end
 
 
@@ -840,17 +874,23 @@ function test_dressed_ints(EC,T1)
   close(ooPfile)
 end
 
-function update_triples(R3, shift)
+function update_triples(EC,R3, use_shift = true)
+  shift = use_shift ? EC.shiftp : 0.0
   ΔT3 = deepcopy(R3)
   ϵX = load(EC,"epsilonX")
   for I ∈ CartesianIndices(ΔT3)
     X,Y,Z = Tuple(I)
-    ΔT3[I] /= -(ϵX[X] + ϵX[Y] + ϵX[Z] + shift)
+    ΔT3[I] /= (ϵX[X] + ϵX[Y] + ϵX[Z] + shift)
   end
   return ΔT3
 end
 
-function add_to_singles_and_doubles_residuals(EC)
+function calc_triples_norm(T3)
+  @tensoropt NormT3 = scalar(T3[X,Y,Z] * T3[X,Y,Z])
+  return NormT3
+end
+
+function add_to_singles_and_doubles_residuals(EC,R1,R2)
   SP = EC.space
   ooPfile, ooP = mmap(EC,"d_ooP")
   ovPfile, ovP = mmap(EC,"d_ovP")
@@ -863,7 +903,7 @@ function add_to_singles_and_doubles_residuals(EC)
   @tensoropt A[P,X] := Boo[i,i,P,X] 
   @tensoropt BBU[Z,d,j] := (ovP[j,c,P] * ovP[k,d,P]) * U[c,k,Z]
 
-  @tensoropt R1[a,i] := U[a,i,X] *(Txyz[X,Y,Z] *( 2.0*A[P,Y] * A[P,Z] - Boo[j,k,P,Z] * Boo[k,j,P,Y] ))
+  @tensoropt R1[a,i] += U[a,i,X] *(Txyz[X,Y,Z] *( 2.0*A[P,Y] * A[P,Z] - Boo[j,k,P,Z] * Boo[k,j,P,Y] ))
   @tensoropt R1[a,i] -= U[a,j,Y] *( 2.0*Boo[j,i,P,X]*(Txyz[X,Y,Z] * A[P,Z]) - Txyz[X,Y,Z] *(U[d,i,X]*BBU[Z,d,j] ))
 
   BBU = nothing
@@ -880,13 +920,20 @@ function add_to_singles_and_doubles_residuals(EC)
   @tensoropt RR2[a,b,i,j] := 2.0*U[b,j,Y] * ((Bvo[a,i,P,Z] - Bov[i,a,P,Z])*(Txyz[X,Y,Z] * A[P,X]))
   @tensoropt RR2[a,b,i,j] += (Bov[i,a,P,Z]  - Bvo[a,i,P,Z])*(Boo[k,j,P,Y] * (Txyz[X,Y,Z] * U[b,k,X]))
   @tensoropt RR2[a,b,i,j] -= U[b,j,Z] * (Txyz[X,Y,Z] * (Bvo[a,k,P,X] * Boo[k,i,P,Y] - U[a,k,Y] * (Bov[i,c,P,X] * ovP[k,c,P])))
-  @tensoropt R2[a,b,i,j] := RR2[a,b,i,j] + RR2[b,a,j,i]
+  @tensoropt R2[a,b,i,j] += RR2[a,b,i,j] + RR2[b,a,j,i]
   close(ovPfile)
   close(ooPfile)
 
   return R1,R2
 end
 
+# test R1(T3) and R2(T3)
+function test_add_to_singles_and_doubles_residuals(R1,R2,T1,T2) 
+  @tensoropt ETb3 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j]) * R2[a,b,i,j])
+  println("ETb3: ",ETb3)
+  @tensoropt ETT1 = 2.0*scalar(T1[a,i] * R1[a,i])
+  println("ETT1: ",ETT1)
+ end
 
 function calc_triples_decomposition(EC::ECInfo, dc = true)
   nocc = length(EC.space['o'])
@@ -968,7 +1015,7 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
 
   U, S2, Ut = svd(reshape(Triples_Amplitudes, (nocc * nvirt, nocc*nocc*nvirt*nvirt)))
 
-  naux2_threshold = 1*10^-5
+  naux2_threshold = 1*10^-3
   naux2 = 0
   for s in S2
     if s > naux2_threshold
@@ -1077,6 +1124,8 @@ end
 
 function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
 
+
+  t1 = time_ns()
   #println(naux2)
   #R3decomp = Base.zeros(naux2,naux2,naux2) #nicht nötig, oder?
   #display(R3decomp)
@@ -1100,7 +1149,6 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
   dfock = load(EC,"dfock"*'o')    
   dfoo = dfock[SP['o'],SP['o']]
   dfov = dfock[SP['o'],SP['v']]
-  dfvo = dfock[SP['v'],SP['o']]
   dfvv = dfock[SP['v'],SP['v']]
   
 
@@ -1110,42 +1158,52 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
   @tensoropt Thetavirt[b,d,Z] := vvP[b,d,Q] * (voP[c,k,Q] * UaiX2[c,k,Z]) #virt1
   @tensoropt Thetavirt[b,d,Z] += UaiX2[c,k,Z] * (T2[c,b,l,m] * (ooP[l,k,Q] * ovP[m,d,Q])) #virt3
   @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (T2[b,e,l,k] * (UaiX2[c,k,Z] * vvP[c,e,Q])) #virt6
+  t1 = print_time(EC,t1,"1 Theta terms in R3(T3)",2)
   
   @tensoropt Thetaocc[l,j,Z] := ooP[l,j,Q] * (voP[c,k,Q] * UaiX2[c,k,Z]) #occ1
   @tensoropt Thetaocc[l,j,Z] -= UaiX2[c,k,Z] * (T2[c,d,m,j] * (ovP[l,d,Q] * ooP[m,k,Q])) #occ4
   @tensoropt Thetaocc[l,j,Z] += UaiX2[c,k,Z] * (T2[d,e,k,j]* (ovP[l,e,Q] * vvP[c,d,Q])) #occ5
+  t1 = print_time(EC,t1,"2 Theta terms in R3(T3)",2)
 
   @tensoropt BooQX[i,j,Q,X] := ovP[i,a,Q] * UaiX2[a,j,X]
   @tensoropt Thetavirt[b,d,Z] += 0.5* T3_XYZ[X',Y',Z] * (UaiX2[b,m,Y'] * (ovP[l,d,Q] * BooQX[m,l,Q,X'])) #virt9
   @tensoropt Thetaocc[l,j,Z] -= 0.5 * T3_XYZ[X',Z,Z'] * (BooQX[l,m,Q,X'] * BooQX[m,j,Q,Z']) #occ8
   BooQX = nothing
+  t1 = print_time(EC,t1,"3 Theta terms in R3(T3)",2)
 
   @tensoropt A[Q,X] := ovP[i,a,Q] * UaiX2[a,i,X]
   @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (UaiX2[b,l,Z'] * (T3_XYZ[X',Z,Z'] * A[Q,X'])) #virt7
   @tensoropt Thetaocc[l,j,Z] += ovP[l,d,Q] * (UaiX2[d,j,Z']* (T3_XYZ[X',Z,Z'] * A[Q,X']))   #occ6
   A = nothing
+  t1 = print_time(EC,t1,"4 Theta terms in R3(T3)",2)
 
   @tensoropt IntermediateTheta[Q,Z',Z] := ovP[m,e,Q] * (UaiX2[e,k,Y'] * (T3_XYZ[X',Y',Z'] * (UaiX2[c,m,X'] * UaiX2[c,k,Z])))
   @tensoropt Thetavirt[b,d,Z] += 0.5* ovP[l,d,Q] * (UaiX2[b,l,Z'] * IntermediateTheta[Q,Z',Z]) #virt8
   @tensoropt Thetaocc[l,j,Z] -= 0.5 * ovP[l,d,Q] * (UaiX2[d,j,Z'] * IntermediateTheta[Q,Z',Z]) #occ7
   IntermediateTheta = nothing
+  t1 = print_time(EC,t1,"5 Theta terms in R3(T3)",2)
 
   @tensoropt TaiX[a,i,X] := UaiX2[b,j,X] * T2[a,b,i,j]
   @tensoropt TStrich[a,i,X] := 2* TaiX[a,i,X] - UaiX2[b,j,X] * T2[b,a,i,j] 
   @tensoropt Thetavirt[b,d,Z] += vvP[b,d,Q] * (ovP[l,e,Q] * TStrich[e,l,Z]) #virt4
   @tensoropt Thetaocc[l,j,Z] += ooP[l,j,Q] * (ovP[m,d,Q] * TStrich[d,m,Z]) #occ2
   TStrich = nothing
+  t1 = print_time(EC,t1,"6 Theta terms in R3(T3)",2)
+
   @tensoropt Thetavirt[b,d,Z] -= dfov[l,d] * TaiX[b,l,Z] #virt2
   @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (vvP[b,e,Q] * TaiX[e,l,Z]) #virt5
   @tensoropt Thetaocc[l,j,Z] -= ooP[m,j,Q] * (ovP[l,d,Q] * TaiX[d,m,Z]) #occ3
+  t1 = print_time(EC,t1,"7 Theta terms in R3(T3)",2)
   
   @tensoropt Term1[X,Y,Z] := (TaiX[b,l,X] * Thetaocc[l,j,Z] - Thetavirt[b,d,Z] * TaiX[d,j,X]) * UaiX2[b,j,Y]
   Thetaocc = nothing
   Thetavirt = nothing
   TaiX = nothing
+  t1 = print_time(EC,t1,"Theta terms in R3(T3)",2)
 
   @tensoropt R3decomp[X,Y,Z] := Term1[X,Y,Z] + Term1[Y,X,Z] + Term1[X,Z,Y] + Term1[Z,Y,X] + Term1[Z,X,Y] + Term1[Y,Z,X]
   Term1 = nothing
+  t1 = print_time(EC,t1,"Symmetrization of Theta terms in R3(T3)",2)
 
 
   @tensor TTilde[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
@@ -1154,6 +1212,7 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
   @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UaiX2[a,l,X] * ( (dfoo[l,i] + 0.5 * (Intermediate1Term2[l,d,m,e]) * TTilde[d,e,i,m]) * UaiX2[a,i,X'])) #1
   @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UaiX2[a,i,X] *( (dfvv[a,d] - 0.5 * (Intermediate1Term2[l,d,m,e]) * TTilde[a,e,l,m]) * UaiX2[d,i,X'])) #2
   Intermediate1Term2 = nothing
+  t1 = print_time(EC,t1,"1 Chi terms in R3(T3)",2)
   @tensoropt Term2[X,Y,Z] += (UaiX2[a,i,X] * ((ooP[l,i,P] * vvP[a,d,P]) * UaiX2[d,l,X'])) * (T3_XYZ[X',Y',Z] * (UaiX2[b,j,Y] * UaiX2[b,j,Y'])) #3
   @tensoropt Term2[X,Y,Z] -= 2* (T3_XYZ[X',Y,Z] *((voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m]) * UaiX2[a,i,X]) * (ovP[l,d,P] * UaiX2[d,l,X'])) #4
   @tensoropt Term2[X,Y,Z] -= T3_XYZ[X,Y',Z'] * (((UaiX2[c,k,Z] * UaiX2[c,m,Z']) * ooP[m,k,P]) * (UaiX2[b,j,Y] * (ooP[l,j,P] * UaiX2[b,l,Y']))) #5
@@ -1161,16 +1220,21 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
   @tensoropt Intermediate3Term2[X',Y,Z,P] :=  T3_XYZ[X',Y',Z] * (Intermediate2Term2[Y,Y',P])
   @tensoropt Term2[X,Y,Z] -= (T3_XYZ[X,Y',Z'] * Intermediate2Term2[Y,Y',P]) * (UaiX2[e,k,Z'] * (UaiX2[c,k,Z] * vvP[c,e,P])) #6
   Intermediate2Term2 = nothing
+  t1 = print_time(EC,t1,"2 Chi terms in R3(T3)",2)
   @tensoropt Term2[X,Y,Z] += (ooP[l,i,P] * (UaiX2[a,i,X'] * UaiX2[a,l,X])) * (Intermediate3Term2[X',Y,Z,P] + Intermediate3Term2[X',Z,Y,P]) #7
   #(T3_XYZ[X',Y',Z] * (UaiX2[b,j,Y] * (vvP[b,d,P] * UaiX2[d,j,Y'])) + T3_XYZ[X',Y,Z'] * (UaiX2[b,j,Z] * (vvP[b,d,P] * UaiX2[d,j,Z'])
   Intermediate3Term2 = nothing
+  t1 = print_time(EC,t1,"3 Chi terms in R3(T3)",2)
   @tensoropt Intermediate4Term2[l,d,a,i] := ovP[l,d,P] * (voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m])
   @tensoropt Term2[X,Y,Z] += UaiX2[c,k,Z] * ((T3_XYZ[X',Y',Y] * UaiX2[c,l,X']) * (UaiX2[d,k,Y'] * (UaiX2[a,i,X] * Intermediate4Term2[l,d,a,i]))) #8
   @tensoropt Term2[X,Y,Z] += UaiX2[b,j,Y] * ((T3_XYZ[X',Y',Z] * UaiX2[b,l,X']) * (UaiX2[d,j,Y'] * (UaiX2[a,i,X] * Intermediate4Term2[l,d,a,i]))) #9
   Intermediate4Term2 = nothing
 
+  t1 = print_time(EC,t1,"4 Chi terms in R3(T3)",2)
+
   @tensoropt R3decomp[X,Y,Z] += Term2[X,Y,Z] + Term2[Y,X,Z] + Term2[Z,Y,X]
   Term2 = nothing
+  t1 = print_time(EC,t1,"Symmetrization of Chi terms in R3(T3)",2)
 
   #display(R3decomp)
 

From 87d278ff2b10e74d0ded43b67c6017923edf9b7b Mon Sep 17 00:00:00 2001
From: Charlotte Rickert <rickertc@hu-berlin.de>
Date: Fri, 12 May 2023 08:53:27 +0200
Subject: [PATCH 012/213] Triples amplitudes corrected, 2 errors found

---
 src/cc.jl | 15 ++++++++-------
 1 file changed, 8 insertions(+), 7 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 373f53f..ba4d30a 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -780,7 +780,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = true)
     NormT = 1.0 + NormT1 + NormT2 + NormT3
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
-    if NormR < EC.thr
+    if NormR < 1*10^-15 #EC.thr
       break
     end
   end
@@ -1015,7 +1015,7 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
 
   U, S2, Ut = svd(reshape(Triples_Amplitudes, (nocc * nvirt, nocc*nocc*nvirt*nvirt)))
 
-  naux2_threshold = 1*10^-3
+  naux2_threshold = 1*10^-5
   naux2 = 0
   for s in S2
     if s > naux2_threshold
@@ -1025,8 +1025,9 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
     end
   end
 
-  #println(naux2)
-  #display(S2[1:naux2])
+  display(S2[1:naux2])
+  println(naux2)
+  display(S2[1:naux2])
 
   UaiX = reshape(U[:,1:naux2], (nvirt,nocc,naux2))
   
@@ -1209,8 +1210,8 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
   @tensor TTilde[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
 
   @tensoropt Intermediate1Term2[l,d,m,e] := ovP[l,d,P] * ovP[m,e,P]
-  @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UaiX2[a,l,X] * ( (dfoo[l,i] + 0.5 * (Intermediate1Term2[l,d,m,e]) * TTilde[d,e,i,m]) * UaiX2[a,i,X'])) #1
-  @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UaiX2[a,i,X] *( (dfvv[a,d] - 0.5 * (Intermediate1Term2[l,d,m,e]) * TTilde[a,e,l,m]) * UaiX2[d,i,X'])) #2
+  @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UaiX2[a,l,X'] * ( (dfoo[l,i] + 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[d,e,i,m]) * UaiX2[a,i,X])) #1
+  @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UaiX2[a,i,X] *( (dfvv[a,d] - 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[a,e,l,m]) * UaiX2[d,i,X'])) #2
   Intermediate1Term2 = nothing
   t1 = print_time(EC,t1,"1 Chi terms in R3(T3)",2)
   @tensoropt Term2[X,Y,Z] += (UaiX2[a,i,X] * ((ooP[l,i,P] * vvP[a,d,P]) * UaiX2[d,l,X'])) * (T3_XYZ[X',Y',Z] * (UaiX2[b,j,Y] * UaiX2[b,j,Y'])) #3
@@ -1221,7 +1222,7 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
   @tensoropt Term2[X,Y,Z] -= (T3_XYZ[X,Y',Z'] * Intermediate2Term2[Y,Y',P]) * (UaiX2[e,k,Z'] * (UaiX2[c,k,Z] * vvP[c,e,P])) #6
   Intermediate2Term2 = nothing
   t1 = print_time(EC,t1,"2 Chi terms in R3(T3)",2)
-  @tensoropt Term2[X,Y,Z] += (ooP[l,i,P] * (UaiX2[a,i,X'] * UaiX2[a,l,X])) * (Intermediate3Term2[X',Y,Z,P] + Intermediate3Term2[X',Z,Y,P]) #7
+  @tensoropt Term2[X,Y,Z] += (ooP[l,i,P] * (UaiX2[a,i,X] * UaiX2[a,l,X'])) * (Intermediate3Term2[X',Y,Z,P] + Intermediate3Term2[X',Z,Y,P]) #7
   #(T3_XYZ[X',Y',Z] * (UaiX2[b,j,Y] * (vvP[b,d,P] * UaiX2[d,j,Y'])) + T3_XYZ[X',Y,Z'] * (UaiX2[b,j,Z] * (vvP[b,d,P] * UaiX2[d,j,Z'])
   Intermediate3Term2 = nothing
   t1 = print_time(EC,t1,"3 Chi terms in R3(T3)",2)

From b25ebbbd9188facee64c8f15888ec47f5623ec46 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 12 May 2023 10:36:37 +0200
Subject: [PATCH 013/213] Fix DC-CCSDT

---
 src/cc.jl | 101 +++++++++++++++++++++++++++++-------------------------
 1 file changed, 55 insertions(+), 46 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index ba4d30a..809e394 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -736,7 +736,12 @@ end
 function calc_ccsdt(EC::ECInfo, T1, T2, dc = true)
   naux2 = calc_triples_decomposition(EC)
 
-  println("DC-CCSDT")
+  cc3 = false
+  if cc3
+    println("CC3")
+  else
+    println("DC-CCSDT")
+  end
   diis = Diis(EC.scr)
 
   println("Iter     SqNorm      Energy      DE          Res         Time")
@@ -757,7 +762,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = true)
     t1 = print_time(EC,t1,"ccsd residual",2)
     R1, R2 = add_to_singles_and_doubles_residuals(EC,R1,R2)
     t1 = print_time(EC,t1,"R1(T3) and R2(T3)",2)
-    calc_triples_residuals(EC, T1, T2, naux2)
+    calc_triples_residuals(EC, T1, T2, cc3)
     t1 = print_time(EC,t1,"R3",2)
     NormT1 = calc_singles_norm(T1)
     NormT2 = calc_doubles_norm(T2)
@@ -917,7 +922,7 @@ function add_to_singles_and_doubles_residuals(EC,R1,R2)
   fov = dfock[SP['o'],SP['v']]
   # R2[abij] = RR2[abij] + RR2[baji]  
   @tensoropt RR2[a,b,i,j] := U[a,i,X] * (U[b,j,Y] * (Txyz[X,Y,Z] * (fov[k,c]*U[c,k,Z])) - (Txyz[X,Y,Z] * U[b,k,Z])* (fov[k,c]*U[c,j,Y]))
-  @tensoropt RR2[a,b,i,j] := 2.0*U[b,j,Y] * ((Bvo[a,i,P,Z] - Bov[i,a,P,Z])*(Txyz[X,Y,Z] * A[P,X]))
+  @tensoropt RR2[a,b,i,j] += 2.0*U[b,j,Y] * ((Bvo[a,i,P,Z] - Bov[i,a,P,Z])*(Txyz[X,Y,Z] * A[P,X]))
   @tensoropt RR2[a,b,i,j] += (Bov[i,a,P,Z]  - Bvo[a,i,P,Z])*(Boo[k,j,P,Y] * (Txyz[X,Y,Z] * U[b,k,X]))
   @tensoropt RR2[a,b,i,j] -= U[b,j,Z] * (Txyz[X,Y,Z] * (Bvo[a,k,P,X] * Boo[k,i,P,Y] - U[a,k,Y] * (Bov[i,c,P,X] * ovP[k,c,P])))
   @tensoropt R2[a,b,i,j] += RR2[a,b,i,j] + RR2[b,a,j,i]
@@ -1123,7 +1128,7 @@ end
 
 
 
-function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
+function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
 
 
   t1 = time_ns()
@@ -1165,24 +1170,25 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
   @tensoropt Thetaocc[l,j,Z] -= UaiX2[c,k,Z] * (T2[c,d,m,j] * (ovP[l,d,Q] * ooP[m,k,Q])) #occ4
   @tensoropt Thetaocc[l,j,Z] += UaiX2[c,k,Z] * (T2[d,e,k,j]* (ovP[l,e,Q] * vvP[c,d,Q])) #occ5
   t1 = print_time(EC,t1,"2 Theta terms in R3(T3)",2)
-
-  @tensoropt BooQX[i,j,Q,X] := ovP[i,a,Q] * UaiX2[a,j,X]
-  @tensoropt Thetavirt[b,d,Z] += 0.5* T3_XYZ[X',Y',Z] * (UaiX2[b,m,Y'] * (ovP[l,d,Q] * BooQX[m,l,Q,X'])) #virt9
-  @tensoropt Thetaocc[l,j,Z] -= 0.5 * T3_XYZ[X',Z,Z'] * (BooQX[l,m,Q,X'] * BooQX[m,j,Q,Z']) #occ8
-  BooQX = nothing
-  t1 = print_time(EC,t1,"3 Theta terms in R3(T3)",2)
-
-  @tensoropt A[Q,X] := ovP[i,a,Q] * UaiX2[a,i,X]
-  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (UaiX2[b,l,Z'] * (T3_XYZ[X',Z,Z'] * A[Q,X'])) #virt7
-  @tensoropt Thetaocc[l,j,Z] += ovP[l,d,Q] * (UaiX2[d,j,Z']* (T3_XYZ[X',Z,Z'] * A[Q,X']))   #occ6
-  A = nothing
-  t1 = print_time(EC,t1,"4 Theta terms in R3(T3)",2)
-
-  @tensoropt IntermediateTheta[Q,Z',Z] := ovP[m,e,Q] * (UaiX2[e,k,Y'] * (T3_XYZ[X',Y',Z'] * (UaiX2[c,m,X'] * UaiX2[c,k,Z])))
-  @tensoropt Thetavirt[b,d,Z] += 0.5* ovP[l,d,Q] * (UaiX2[b,l,Z'] * IntermediateTheta[Q,Z',Z]) #virt8
-  @tensoropt Thetaocc[l,j,Z] -= 0.5 * ovP[l,d,Q] * (UaiX2[d,j,Z'] * IntermediateTheta[Q,Z',Z]) #occ7
-  IntermediateTheta = nothing
-  t1 = print_time(EC,t1,"5 Theta terms in R3(T3)",2)
+  if !cc3
+    @tensoropt BooQX[i,j,Q,X] := ovP[i,a,Q] * UaiX2[a,j,X]
+    @tensoropt Thetavirt[b,d,Z] += 0.5* T3_XYZ[X',Y',Z] * (UaiX2[b,m,Y'] * (ovP[l,d,Q] * BooQX[m,l,Q,X'])) #virt9
+    @tensoropt Thetaocc[l,j,Z] -= 0.5 * T3_XYZ[X',Z,Z'] * (BooQX[l,m,Q,X'] * BooQX[m,j,Q,Z']) #occ8
+    BooQX = nothing
+    t1 = print_time(EC,t1,"3 Theta terms in R3(T3)",2)
+
+    @tensoropt A[Q,X] := ovP[i,a,Q] * UaiX2[a,i,X]
+    @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (UaiX2[b,l,Z'] * (T3_XYZ[X',Z,Z'] * A[Q,X'])) #virt7
+    @tensoropt Thetaocc[l,j,Z] += ovP[l,d,Q] * (UaiX2[d,j,Z']* (T3_XYZ[X',Z,Z'] * A[Q,X']))   #occ6
+    A = nothing
+    t1 = print_time(EC,t1,"4 Theta terms in R3(T3)",2)
+
+    @tensoropt IntermediateTheta[Q,Z',Z] := ovP[m,e,Q] * (UaiX2[e,k,Y'] * (T3_XYZ[X',Y',Z'] * (UaiX2[c,m,X'] * UaiX2[c,k,Z])))
+    @tensoropt Thetavirt[b,d,Z] += 0.5* ovP[l,d,Q] * (UaiX2[b,l,Z'] * IntermediateTheta[Q,Z',Z]) #virt8
+    @tensoropt Thetaocc[l,j,Z] -= 0.5 * ovP[l,d,Q] * (UaiX2[d,j,Z'] * IntermediateTheta[Q,Z',Z]) #occ7
+    IntermediateTheta = nothing
+    t1 = print_time(EC,t1,"5 Theta terms in R3(T3)",2)
+  end
 
   @tensoropt TaiX[a,i,X] := UaiX2[b,j,X] * T2[a,b,i,j]
   @tensoropt TStrich[a,i,X] := 2* TaiX[a,i,X] - UaiX2[b,j,X] * T2[b,a,i,j] 
@@ -1208,30 +1214,33 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, naux2, dc = true)
 
 
   @tensor TTilde[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
-
-  @tensoropt Intermediate1Term2[l,d,m,e] := ovP[l,d,P] * ovP[m,e,P]
-  @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UaiX2[a,l,X'] * ( (dfoo[l,i] + 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[d,e,i,m]) * UaiX2[a,i,X])) #1
-  @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UaiX2[a,i,X] *( (dfvv[a,d] - 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[a,e,l,m]) * UaiX2[d,i,X'])) #2
-  Intermediate1Term2 = nothing
-  t1 = print_time(EC,t1,"1 Chi terms in R3(T3)",2)
-  @tensoropt Term2[X,Y,Z] += (UaiX2[a,i,X] * ((ooP[l,i,P] * vvP[a,d,P]) * UaiX2[d,l,X'])) * (T3_XYZ[X',Y',Z] * (UaiX2[b,j,Y] * UaiX2[b,j,Y'])) #3
-  @tensoropt Term2[X,Y,Z] -= 2* (T3_XYZ[X',Y,Z] *((voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m]) * UaiX2[a,i,X]) * (ovP[l,d,P] * UaiX2[d,l,X'])) #4
-  @tensoropt Term2[X,Y,Z] -= T3_XYZ[X,Y',Z'] * (((UaiX2[c,k,Z] * UaiX2[c,m,Z']) * ooP[m,k,P]) * (UaiX2[b,j,Y] * (ooP[l,j,P] * UaiX2[b,l,Y']))) #5
-  @tensoropt Intermediate2Term2[Y,Y',P] :=  UaiX2[b,j,Y] * (vvP[b,d,P] * UaiX2[d,j,Y'])
-  @tensoropt Intermediate3Term2[X',Y,Z,P] :=  T3_XYZ[X',Y',Z] * (Intermediate2Term2[Y,Y',P])
-  @tensoropt Term2[X,Y,Z] -= (T3_XYZ[X,Y',Z'] * Intermediate2Term2[Y,Y',P]) * (UaiX2[e,k,Z'] * (UaiX2[c,k,Z] * vvP[c,e,P])) #6
-  Intermediate2Term2 = nothing
-  t1 = print_time(EC,t1,"2 Chi terms in R3(T3)",2)
-  @tensoropt Term2[X,Y,Z] += (ooP[l,i,P] * (UaiX2[a,i,X] * UaiX2[a,l,X'])) * (Intermediate3Term2[X',Y,Z,P] + Intermediate3Term2[X',Z,Y,P]) #7
-  #(T3_XYZ[X',Y',Z] * (UaiX2[b,j,Y] * (vvP[b,d,P] * UaiX2[d,j,Y'])) + T3_XYZ[X',Y,Z'] * (UaiX2[b,j,Z] * (vvP[b,d,P] * UaiX2[d,j,Z'])
-  Intermediate3Term2 = nothing
-  t1 = print_time(EC,t1,"3 Chi terms in R3(T3)",2)
-  @tensoropt Intermediate4Term2[l,d,a,i] := ovP[l,d,P] * (voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m])
-  @tensoropt Term2[X,Y,Z] += UaiX2[c,k,Z] * ((T3_XYZ[X',Y',Y] * UaiX2[c,l,X']) * (UaiX2[d,k,Y'] * (UaiX2[a,i,X] * Intermediate4Term2[l,d,a,i]))) #8
-  @tensoropt Term2[X,Y,Z] += UaiX2[b,j,Y] * ((T3_XYZ[X',Y',Z] * UaiX2[b,l,X']) * (UaiX2[d,j,Y'] * (UaiX2[a,i,X] * Intermediate4Term2[l,d,a,i]))) #9
-  Intermediate4Term2 = nothing
-
-  t1 = print_time(EC,t1,"4 Chi terms in R3(T3)",2)
+  if cc3
+    @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UaiX2[a,l,X'] * (dfoo[l,i]  * UaiX2[a,i,X])) #1
+    @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UaiX2[a,i,X] *( dfvv[a,d] * UaiX2[d,i,X'])) #2
+  else
+    @tensoropt Intermediate1Term2[l,d,m,e] := ovP[l,d,P] * ovP[m,e,P]
+    @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UaiX2[a,l,X'] * ( (dfoo[l,i] + 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[d,e,i,m]) * UaiX2[a,i,X])) #1
+    @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UaiX2[a,i,X] *( (dfvv[a,d] - 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[a,e,l,m]) * UaiX2[d,i,X'])) #2
+    Intermediate1Term2 = nothing
+    t1 = print_time(EC,t1,"1 Chi terms in R3(T3)",2)
+    @tensoropt Term2[X,Y,Z] += (UaiX2[a,i,X] * ((ooP[l,i,P] * vvP[a,d,P]) * UaiX2[d,l,X'])) * (T3_XYZ[X',Y',Z] * (UaiX2[b,j,Y] * UaiX2[b,j,Y'])) #3
+    @tensoropt Term2[X,Y,Z] -= 2* (T3_XYZ[X',Y,Z] *((voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m]) * UaiX2[a,i,X]) * (ovP[l,d,P] * UaiX2[d,l,X'])) #4
+    @tensoropt Term2[X,Y,Z] -= T3_XYZ[X,Y',Z'] * (((UaiX2[c,k,Z] * UaiX2[c,m,Z']) * ooP[m,k,P]) * (UaiX2[b,j,Y] * (ooP[l,j,P] * UaiX2[b,l,Y']))) #5
+    @tensoropt Intermediate2Term2[Y,Y',P] :=  UaiX2[b,j,Y] * (vvP[b,d,P] * UaiX2[d,j,Y'])
+    @tensoropt Intermediate3Term2[X',Y,Z,P] :=  T3_XYZ[X',Y',Z] * (Intermediate2Term2[Y,Y',P])
+    @tensoropt Term2[X,Y,Z] -= (T3_XYZ[X,Y',Z'] * Intermediate2Term2[Y,Y',P]) * (UaiX2[e,k,Z'] * (UaiX2[c,k,Z] * vvP[c,e,P])) #6
+    Intermediate2Term2 = nothing
+    t1 = print_time(EC,t1,"2 Chi terms in R3(T3)",2)
+    @tensoropt Term2[X,Y,Z] += (ooP[l,i,P] * (UaiX2[a,i,X] * UaiX2[a,l,X'])) * (Intermediate3Term2[X',Y,Z,P] + Intermediate3Term2[X',Z,Y,P]) #7
+    #(T3_XYZ[X',Y',Z] * (UaiX2[b,j,Y] * (vvP[b,d,P] * UaiX2[d,j,Y'])) + T3_XYZ[X',Y,Z'] * (UaiX2[b,j,Z] * (vvP[b,d,P] * UaiX2[d,j,Z'])
+    Intermediate3Term2 = nothing
+    t1 = print_time(EC,t1,"3 Chi terms in R3(T3)",2)
+    @tensoropt Intermediate4Term2[l,d,a,i] := ovP[l,d,P] * (voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m])
+    @tensoropt Term2[X,Y,Z] += UaiX2[c,k,Z] * ((T3_XYZ[X',Y',Y] * UaiX2[c,l,X']) * (UaiX2[d,k,Y'] * (UaiX2[a,i,X] * Intermediate4Term2[l,d,a,i]))) #8
+    @tensoropt Term2[X,Y,Z] += UaiX2[b,j,Y] * ((T3_XYZ[X',Y',Z] * UaiX2[b,l,X']) * (UaiX2[d,j,Y'] * (UaiX2[a,i,X] * Intermediate4Term2[l,d,a,i]))) #9
+    Intermediate4Term2 = nothing
+    t1 = print_time(EC,t1,"4 Chi terms in R3(T3)",2)
+  end
 
   @tensoropt R3decomp[X,Y,Z] += Term2[X,Y,Z] + Term2[Y,X,Z] + Term2[Z,Y,X]
   Term2 = nothing

From f45d8d99e10c350964555334fdc366fd253e4d67 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 12 May 2023 15:40:16 +0200
Subject: [PATCH 014/213] Clean up the triples

add new options -a and -c to set the amplitudes and integrals
decomposition thresholds
---
 src/cc.jl        | 276 +++++++++++++++++++----------------------------
 src/e-co.jl      |  22 +++-
 src/ecinfos.jl   |   3 +
 src/ecmethods.jl |  36 +++++--
 4 files changed, 161 insertions(+), 176 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 809e394..a28573e 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -615,7 +615,7 @@ function calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
   Enb3 = 0.0
   IntX = zeros(nvir,nocc)
   if save_t3
-    t3file, T3 = newmmap(EC,"amps3",Float64,(nvir,nvir,nvir,uppertriangular(nocc,nocc,nocc)))
+    t3file, T3 = newmmap(EC,"T3abcijk",Float64,(nvir,nvir,nvir,uppertriangular(nocc,nocc,nocc)))
   end
   for k = 1:nocc 
     for j = 1:k
@@ -733,10 +733,10 @@ end
 
 #Charlotte start
 """ calculate DC-CCSDT"""
-function calc_ccsdt(EC::ECInfo, T1, T2, dc = true)
-  naux2 = calc_triples_decomposition(EC)
+function calc_ccsdt(EC::ECInfo, T1, T2, cc3 = false)
+  calc_integrals_decomposition(EC)
+  calc_triples_decomposition(EC)
 
-  cc3 = false
   if cc3
     println("CC3")
   else
@@ -750,7 +750,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = true)
   NormT2 = 0.0
   NormT3 = 0.0
   R1 = Float64[]
-  En = 0.0
+  Eh = 0.0
   t0 = time_ns()
   for it in 1:EC.maxit
     t1 = time_ns()
@@ -785,7 +785,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = true)
     NormT = 1.0 + NormT1 + NormT2 + NormT3
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
-    if NormR < 1*10^-15 #EC.thr
+    if NormR < EC.thr
       break
     end
   end
@@ -793,7 +793,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, dc = true)
   @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f Sq.Norm of T3: %12.8f \n" NormT1 NormT2 NormT3
   println()
   
-  return En,T1,T2
+  return Eh,T1,T2
 end
 
 
@@ -814,7 +814,7 @@ calculate dressed integrals for 3-index integrals
 """
 function calc_dressed_3idx(EC,T1)
   pqPfile, pqP = mmap(EC, "pqP")
-  println(size(pqP))
+  # println(size(pqP))
   SP = EC.space
   nP = size(pqP,3)
   nocc = length(SP['o'])
@@ -880,7 +880,7 @@ function test_dressed_ints(EC,T1)
 end
 
 function update_triples(EC,R3, use_shift = true)
-  shift = use_shift ? EC.shiftp : 0.0
+  shift = use_shift ? EC.shiftt : 0.0
   ΔT3 = deepcopy(R3)
   ϵX = load(EC,"epsilonX")
   for I ∈ CartesianIndices(ΔT3)
@@ -901,8 +901,8 @@ function add_to_singles_and_doubles_residuals(EC,R1,R2)
   ovPfile, ovP = mmap(EC,"d_ovP")
   Txyz = load(EC,"T3_XYZ")
   
-  U = load(EC,"U_aiX2")
-  println(size(U))
+  U = load(EC,"UvoX")
+  # println(size(U))
 
   @tensoropt Boo[i,j,P,X] := ovP[i,a,P] * U[a,j,X]
   @tensoropt A[P,X] := Boo[i,i,P,X] 
@@ -938,22 +938,17 @@ function test_add_to_singles_and_doubles_residuals(R1,R2,T1,T2)
   println("ETb3: ",ETb3)
   @tensoropt ETT1 = 2.0*scalar(T1[a,i] * R1[a,i])
   println("ETT1: ",ETT1)
- end
-
-function calc_triples_decomposition(EC::ECInfo, dc = true)
-  nocc = length(EC.space['o'])
-  nvirt = length(EC.space['v'])
-  # t3file, T3 = mmap(EC, "amps3")
-  # trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
-  # for ijk in axes(T3,4)
-  #   println(trippp[ijk],sum(T3[:,:,:,ijk]))
-  # end
-  # close(t3file)
+end
 
+"""
+  decompose (pq|rs) as (pq|P)(P|rs)
+"""
+function calc_integrals_decomposition(EC::ECInfo)
   pqrs = permutedims(ints2(EC,"::::",SCα),(1,3,2,4))
   n = size(pqrs,1)
   B, S, Bt = svd(reshape(pqrs, (n^2,n^2)))
   # display(S)
+  pqrs = nothing
 
   naux1 = 0
   for s in S
@@ -963,27 +958,67 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
       break
     end
   end
-  
   #println(naux1)
-  #display(S[1:naux])
   
   #get integral decomposition
   pqP = B[:,1:naux1].*sqrt.(S[1:naux1]')
-  #display(pqP)
-  #B_comparison = pqP * pqP'
-  #bool = B_comparison ≈ reshape(pqrs, (n^2,n^2))
-  #println(bool)
   save(EC, "pqP", reshape(pqP, (n,n,naux1)))
-  pqP = nothing                                            #Warum pqP = nothing???
+  #B_comparison = pqP * pqP'
+  #println( B_comparison ≈ reshape(pqrs, (n^2,n^2)) )
+end
+
+function test_calc_pertT_from_T3(EC::ECInfo, T3)
+  nocc = length(EC.space['o'])
+  nvirt = length(EC.space['v'])
+  # test [T]
+  Enb3 = 0.0
+  for i = 1:nocc
+    for j = 1:nocc
+      for k = 1:nocc
+        for a = 1:nvirt
+          for b = 1:nvirt
+            for c = 1:nvirt
+              W = (T3[a,i,b,j,c,k] * (EC.ϵv[a] + EC.ϵv[b] + EC.ϵv[c] - EC.ϵo[i] - EC.ϵo[j] - EC.ϵo[k]))
+              Enb3 += W*(4/3*T3[a,i,b,j,c,k]-2.0* T3[a,i,b,k,c,j]+2/3*T3[c,i,a,j,b,k])
+            end
+          end
+        end
+      end
+    end
+  end
+  println("Enb3: ",Enb3)
+end
 
+#UaiX Test
+function test_UaiX(EC::ECInfo, UaiX)
+  nocc = length(EC.space['o'])
+  nvirt = length(EC.space['v'])
+  rescaledU = deepcopy(UaiX)
+  for a in 1:nvirt
+    for i in 1:nocc
+      rescaledU[a,i,:] *= (EC.ϵv[a] - EC.ϵo[i])
+    end
+  end
 
-  #println(typeof(T3))
-  #display(T3)
+  @tensoropt begin
+    TestIntermediate1[X,Y] := UaiX[a,i,X] * rescaledU[a,i,Y]
+  end
+  if TestIntermediate1 ≈ diagm(load(EC,"epsilonX"))
+    println("UaiX ok")
+  else
+    println("UaiX not ok")
+  end
+end
 
-  Triples_Amplitudes = Base.zeros(nvirt,nocc,nvirt,nocc,nvirt,nocc)
-  #typeof(trippp)
+"""
+  decompose T^ijk_abs as U^iX_a * U^jY_b * U^kZ_c * T_XYZ
+"""
+function calc_triples_decomposition(EC::ECInfo)
+  nocc = length(EC.space['o'])
+  nvirt = length(EC.space['v'])
 
-  t3file, T3 = mmap(EC, "amps3")
+  Triples_Amplitudes = zeros(nvirt,nocc,nvirt,nocc,nvirt,nocc)
+  t3file, T3 = mmap(EC, "T3abcijk")
   trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
   for ijk in axes(T3,4)
     i,j,k = Tuple(trippp[ijk])                                            #trippp is giving the indices according to the joint index ijk as a tuple
@@ -995,32 +1030,10 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
     Triples_Amplitudes[:,k,:,i,:,j] = permutedims(T3[:,:,:,ijk],(3,1,2))
   end
   close(t3file)
- 
-
-  #display(Triples_Amplitudes_matrix)
-
   
-  #for i in 1 : nocc
-  # for j in 1 : nocc
-  #  for k in 1 : nocc
-  #  Triples_Amplitudes[:,i,:,j,:,k] += T3[:,:,:,i]
-  #  Triples_Amplitudes[:,j,:,i,:,k] += T3[:,:,:,i]
-  #  Triples_Amplitudes[:,j,:,k,:,i] += T3[:,:,:,i]
-    #Triples_Amplitudes[:,k,:,j,:,i] += T3[:,:,:,i]
-    #Triples_Amplitudes[:,k,:,i,:,j] += T3[:,:,:,i]
-    #Triples_Amplitudes[:,j,:,k,:,i] += T3[:,:,:,i]
-    #Triples_Amplitudes[:,j,:,i,:,k] = permutedims(T3[:,:,:,ijk],(2,1,3,4))
-    #Triples_Amplitudes[:,i,:,k,:,j] = permutedims(T3[:,:,:,ijk],(1,3,2,4))
-    #Triples_Amplitudes[:,k,:,j,:,i] = permutedims(T3[:,:,:,ijk],(3,2,1,4))
-    #Triples_Amplitudes[:,j,:,k,:,i] = permutedims(T3[:,:,:,ijk],(2,3,1,4))
-    #Triples_Amplitudes[:,k,:,i,:,j] = permutedims(T3[:,:,:,ijk],(3,1,2,4))
-  #  end
-  # end
-  #end
-
   U, S2, Ut = svd(reshape(Triples_Amplitudes, (nocc * nvirt, nocc*nocc*nvirt*nvirt)))
 
-  naux2_threshold = 1*10^-5
+  naux2_threshold = EC.ampsvdtol
   naux2 = 0
   for s in S2
     if s > naux2_threshold
@@ -1029,15 +1042,16 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
       break
     end
   end
-
-  display(S2[1:naux2])
-  println(naux2)
-  display(S2[1:naux2])
+  # println(naux2)
+  # display(S2[1:naux2])
 
   UaiX = reshape(U[:,1:naux2], (nvirt,nocc,naux2))
-  
+  U = nothing
+  S2 = nothing
+  Ut = nothing
+ 
+  # diagonalize ϵv - ϵo transformed with UaiX (for update)
   rescaledU = deepcopy(UaiX)
-  
   for a in 1:nvirt
     for i in 1:nocc
       rescaledU[a,i,:] *= EC.ϵv[a] - EC.ϵo[i]
@@ -1054,91 +1068,28 @@ function calc_triples_decomposition(EC::ECInfo, dc = true)
   @tensoropt begin
     UaiX2[a,i,Y] := Intermediate2.vectors[X,Y] * UaiX[a,i,X]
   end
-
+  UaiX = nothing
   #display(UaiX2)
-  #UaiX2 Test:
-
-  rescaledU2 = deepcopy(UaiX2)
-  for a in 1:nvirt
-    for i in 1:nocc
-      rescaledU2[a,i,:] *= (EC.ϵv[a] - EC.ϵo[i])
-    end
-  end
-
-  @tensoropt begin
-    TestIntermediate1[X,Y] := UaiX2[a,i,X] * rescaledU2[a,i,Y]
-  end
-
-  #display(TestIntermediate1)
-  
-  #testvector1 = diag(TestIntermediate1)
-  #testbool = Intermediate2.values ≈ testvector1
-  #print(testbool)
-
-  save(EC,"U_aiX2",UaiX2)
+  save(EC,"UvoX",UaiX2)
 
   @tensoropt begin
     T3_decomp_starting_guess[X,Y,Z] := (((Triples_Amplitudes[a,i,b,j,c,k] * UaiX2[a,i,X]) * UaiX2[b,j,Y]) * UaiX2[c,k,Z])
   end
-
   save(EC,"T3_XYZ",T3_decomp_starting_guess)
-
   #display(T3_decomp_starting_guess)
 
   # @tensoropt begin
   #  T3_decomp_check[a,i,b,j,c,k] := T3_decomp_starting_guess[X,Y,Z] * UaiX2[a,i,X] * UaiX2[b,j,Y] * UaiX2[c,k,Z]
   # end
-
-  # # test [T]
-  # Enb3 = 0.0
-  # for i = 1:nocc
-  #   for j = 1:nocc
-  #     for k = 1:nocc
-  #       for a = 1:nvirt
-  #         for b = 1:nvirt
-  #           for c = 1:nvirt
-  #             W = (T3_decomp_check[a,i,b,j,c,k] * (EC.ϵv[a] + EC.ϵv[b] + EC.ϵv[c] - EC.ϵo[i] - EC.ϵo[j] - EC.ϵo[k]))
-  #             Enb3 += W*(4/3*T3_decomp_check[a,i,b,j,c,k]-2.0* T3_decomp_check[a,i,b,k,c,j]+2/3*T3_decomp_check[c,i,a,j,b,k])
-  #           end
-  #         end
-  #       end
-  #     end
-  #   end
-  # end
-  # println("Enb3: ",Enb3)
-
-  #display(Triples_Amplitudes[:,:,:,:,:,1])
-  #println("AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA")
-  #display(T3_decomp_check[:,:,:,:,:,1])
-
-  #println(size(T3_decomp_check))
-  #println(typeof(T3_decomp_check))
-  #println(size(Triples_Amplitudes))
-  #println(typeof(Triples_Amplitudes))
-
-
-  #bool = T3_decomp_check ≈ Triples_Amplitudes
-  #println("True or False?")
-  #println(bool)
-
-  return naux2
-
-  
+  # test_calc_pertT_from_T3(EC,T3_decomp_check)
 end
 
 
 
 function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
-
-
   t1 = time_ns()
-  #println(naux2)
-  #R3decomp = Base.zeros(naux2,naux2,naux2) #nicht nötig, oder?
-  #display(R3decomp)
-
-  #load UaiX2
-  UaiX2 = load(EC,"U_aiX2")
-  #display(UaiX2)
+  UvoX = load(EC,"UvoX")
+  #display(UvoX)
 
   #load decomposed amplitudes
   T3_XYZ = load(EC, "T3_XYZ")
@@ -1157,41 +1108,37 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   dfov = dfock[SP['o'],SP['v']]
   dfvv = dfock[SP['v'],SP['v']]
   
-
-  #@tensoropt BovQX[i,a,Q,X] := ooP[j,i,Q] * UaiX2[a,j,X]
-  #@tensoropt BvoQX[a,i,Q,X] := vvP[a,b,Q] * UaiX2[b,i,X]
-
-  @tensoropt Thetavirt[b,d,Z] := vvP[b,d,Q] * (voP[c,k,Q] * UaiX2[c,k,Z]) #virt1
-  @tensoropt Thetavirt[b,d,Z] += UaiX2[c,k,Z] * (T2[c,b,l,m] * (ooP[l,k,Q] * ovP[m,d,Q])) #virt3
-  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (T2[b,e,l,k] * (UaiX2[c,k,Z] * vvP[c,e,Q])) #virt6
+  @tensoropt Thetavirt[b,d,Z] := vvP[b,d,Q] * (voP[c,k,Q] * UvoX[c,k,Z]) #virt1
+  @tensoropt Thetavirt[b,d,Z] += UvoX[c,k,Z] * (T2[c,b,l,m] * (ooP[l,k,Q] * ovP[m,d,Q])) #virt3
+  @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (T2[b,e,l,k] * (UvoX[c,k,Z] * vvP[c,e,Q])) #virt6
   t1 = print_time(EC,t1,"1 Theta terms in R3(T3)",2)
   
-  @tensoropt Thetaocc[l,j,Z] := ooP[l,j,Q] * (voP[c,k,Q] * UaiX2[c,k,Z]) #occ1
-  @tensoropt Thetaocc[l,j,Z] -= UaiX2[c,k,Z] * (T2[c,d,m,j] * (ovP[l,d,Q] * ooP[m,k,Q])) #occ4
-  @tensoropt Thetaocc[l,j,Z] += UaiX2[c,k,Z] * (T2[d,e,k,j]* (ovP[l,e,Q] * vvP[c,d,Q])) #occ5
+  @tensoropt Thetaocc[l,j,Z] := ooP[l,j,Q] * (voP[c,k,Q] * UvoX[c,k,Z]) #occ1
+  @tensoropt Thetaocc[l,j,Z] -= UvoX[c,k,Z] * (T2[c,d,m,j] * (ovP[l,d,Q] * ooP[m,k,Q])) #occ4
+  @tensoropt Thetaocc[l,j,Z] += UvoX[c,k,Z] * (T2[d,e,k,j]* (ovP[l,e,Q] * vvP[c,d,Q])) #occ5
   t1 = print_time(EC,t1,"2 Theta terms in R3(T3)",2)
   if !cc3
-    @tensoropt BooQX[i,j,Q,X] := ovP[i,a,Q] * UaiX2[a,j,X]
-    @tensoropt Thetavirt[b,d,Z] += 0.5* T3_XYZ[X',Y',Z] * (UaiX2[b,m,Y'] * (ovP[l,d,Q] * BooQX[m,l,Q,X'])) #virt9
+    @tensoropt BooQX[i,j,Q,X] := ovP[i,a,Q] * UvoX[a,j,X]
+    @tensoropt Thetavirt[b,d,Z] += 0.5* T3_XYZ[X',Y',Z] * (UvoX[b,m,Y'] * (ovP[l,d,Q] * BooQX[m,l,Q,X'])) #virt9
     @tensoropt Thetaocc[l,j,Z] -= 0.5 * T3_XYZ[X',Z,Z'] * (BooQX[l,m,Q,X'] * BooQX[m,j,Q,Z']) #occ8
     BooQX = nothing
     t1 = print_time(EC,t1,"3 Theta terms in R3(T3)",2)
 
-    @tensoropt A[Q,X] := ovP[i,a,Q] * UaiX2[a,i,X]
-    @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (UaiX2[b,l,Z'] * (T3_XYZ[X',Z,Z'] * A[Q,X'])) #virt7
-    @tensoropt Thetaocc[l,j,Z] += ovP[l,d,Q] * (UaiX2[d,j,Z']* (T3_XYZ[X',Z,Z'] * A[Q,X']))   #occ6
+    @tensoropt A[Q,X] := ovP[i,a,Q] * UvoX[a,i,X]
+    @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (UvoX[b,l,Z'] * (T3_XYZ[X',Z,Z'] * A[Q,X'])) #virt7
+    @tensoropt Thetaocc[l,j,Z] += ovP[l,d,Q] * (UvoX[d,j,Z']* (T3_XYZ[X',Z,Z'] * A[Q,X']))   #occ6
     A = nothing
     t1 = print_time(EC,t1,"4 Theta terms in R3(T3)",2)
 
-    @tensoropt IntermediateTheta[Q,Z',Z] := ovP[m,e,Q] * (UaiX2[e,k,Y'] * (T3_XYZ[X',Y',Z'] * (UaiX2[c,m,X'] * UaiX2[c,k,Z])))
-    @tensoropt Thetavirt[b,d,Z] += 0.5* ovP[l,d,Q] * (UaiX2[b,l,Z'] * IntermediateTheta[Q,Z',Z]) #virt8
-    @tensoropt Thetaocc[l,j,Z] -= 0.5 * ovP[l,d,Q] * (UaiX2[d,j,Z'] * IntermediateTheta[Q,Z',Z]) #occ7
+    @tensoropt IntermediateTheta[Q,Z',Z] := ovP[m,e,Q] * (UvoX[e,k,Y'] * (T3_XYZ[X',Y',Z'] * (UvoX[c,m,X'] * UvoX[c,k,Z])))
+    @tensoropt Thetavirt[b,d,Z] += 0.5* ovP[l,d,Q] * (UvoX[b,l,Z'] * IntermediateTheta[Q,Z',Z]) #virt8
+    @tensoropt Thetaocc[l,j,Z] -= 0.5 * ovP[l,d,Q] * (UvoX[d,j,Z'] * IntermediateTheta[Q,Z',Z]) #occ7
     IntermediateTheta = nothing
     t1 = print_time(EC,t1,"5 Theta terms in R3(T3)",2)
   end
 
-  @tensoropt TaiX[a,i,X] := UaiX2[b,j,X] * T2[a,b,i,j]
-  @tensoropt TStrich[a,i,X] := 2* TaiX[a,i,X] - UaiX2[b,j,X] * T2[b,a,i,j] 
+  @tensoropt TaiX[a,i,X] := UvoX[b,j,X] * T2[a,b,i,j]
+  @tensoropt TStrich[a,i,X] := 2* TaiX[a,i,X] - UvoX[b,j,X] * T2[b,a,i,j] 
   @tensoropt Thetavirt[b,d,Z] += vvP[b,d,Q] * (ovP[l,e,Q] * TStrich[e,l,Z]) #virt4
   @tensoropt Thetaocc[l,j,Z] += ooP[l,j,Q] * (ovP[m,d,Q] * TStrich[d,m,Z]) #occ2
   TStrich = nothing
@@ -1202,7 +1149,7 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   @tensoropt Thetaocc[l,j,Z] -= ooP[m,j,Q] * (ovP[l,d,Q] * TaiX[d,m,Z]) #occ3
   t1 = print_time(EC,t1,"7 Theta terms in R3(T3)",2)
   
-  @tensoropt Term1[X,Y,Z] := (TaiX[b,l,X] * Thetaocc[l,j,Z] - Thetavirt[b,d,Z] * TaiX[d,j,X]) * UaiX2[b,j,Y]
+  @tensoropt Term1[X,Y,Z] := (TaiX[b,l,X] * Thetaocc[l,j,Z] - Thetavirt[b,d,Z] * TaiX[d,j,X]) * UvoX[b,j,Y]
   Thetaocc = nothing
   Thetavirt = nothing
   TaiX = nothing
@@ -1215,29 +1162,28 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
 
   @tensor TTilde[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
   if cc3
-    @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UaiX2[a,l,X'] * (dfoo[l,i]  * UaiX2[a,i,X])) #1
-    @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UaiX2[a,i,X] *( dfvv[a,d] * UaiX2[d,i,X'])) #2
+    @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UvoX[a,l,X'] * (dfoo[l,i]  * UvoX[a,i,X])) #1
+    @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UvoX[a,i,X] *( dfvv[a,d] * UvoX[d,i,X'])) #2
   else
     @tensoropt Intermediate1Term2[l,d,m,e] := ovP[l,d,P] * ovP[m,e,P]
-    @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UaiX2[a,l,X'] * ( (dfoo[l,i] + 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[d,e,i,m]) * UaiX2[a,i,X])) #1
-    @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UaiX2[a,i,X] *( (dfvv[a,d] - 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[a,e,l,m]) * UaiX2[d,i,X'])) #2
+    @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UvoX[a,l,X'] * ( (dfoo[l,i] + 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[d,e,i,m]) * UvoX[a,i,X])) #1
+    @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UvoX[a,i,X] *( (dfvv[a,d] - 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[a,e,l,m]) * UvoX[d,i,X'])) #2
     Intermediate1Term2 = nothing
     t1 = print_time(EC,t1,"1 Chi terms in R3(T3)",2)
-    @tensoropt Term2[X,Y,Z] += (UaiX2[a,i,X] * ((ooP[l,i,P] * vvP[a,d,P]) * UaiX2[d,l,X'])) * (T3_XYZ[X',Y',Z] * (UaiX2[b,j,Y] * UaiX2[b,j,Y'])) #3
-    @tensoropt Term2[X,Y,Z] -= 2* (T3_XYZ[X',Y,Z] *((voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m]) * UaiX2[a,i,X]) * (ovP[l,d,P] * UaiX2[d,l,X'])) #4
-    @tensoropt Term2[X,Y,Z] -= T3_XYZ[X,Y',Z'] * (((UaiX2[c,k,Z] * UaiX2[c,m,Z']) * ooP[m,k,P]) * (UaiX2[b,j,Y] * (ooP[l,j,P] * UaiX2[b,l,Y']))) #5
-    @tensoropt Intermediate2Term2[Y,Y',P] :=  UaiX2[b,j,Y] * (vvP[b,d,P] * UaiX2[d,j,Y'])
+    @tensoropt Term2[X,Y,Z] += (UvoX[a,i,X] * ((ooP[l,i,P] * vvP[a,d,P]) * UvoX[d,l,X'])) * (T3_XYZ[X',Y',Z] * (UvoX[b,j,Y] * UvoX[b,j,Y'])) #3
+    @tensoropt Term2[X,Y,Z] -= 2* (T3_XYZ[X',Y,Z] *((voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m]) * UvoX[a,i,X]) * (ovP[l,d,P] * UvoX[d,l,X'])) #4
+    @tensoropt Term2[X,Y,Z] -= T3_XYZ[X,Y',Z'] * (((UvoX[c,k,Z] * UvoX[c,m,Z']) * ooP[m,k,P]) * (UvoX[b,j,Y] * (ooP[l,j,P] * UvoX[b,l,Y']))) #5
+    @tensoropt Intermediate2Term2[Y,Y',P] :=  UvoX[b,j,Y] * (vvP[b,d,P] * UvoX[d,j,Y'])
     @tensoropt Intermediate3Term2[X',Y,Z,P] :=  T3_XYZ[X',Y',Z] * (Intermediate2Term2[Y,Y',P])
-    @tensoropt Term2[X,Y,Z] -= (T3_XYZ[X,Y',Z'] * Intermediate2Term2[Y,Y',P]) * (UaiX2[e,k,Z'] * (UaiX2[c,k,Z] * vvP[c,e,P])) #6
+    @tensoropt Term2[X,Y,Z] -= (T3_XYZ[X,Y',Z'] * Intermediate2Term2[Y,Y',P]) * (UvoX[e,k,Z'] * (UvoX[c,k,Z] * vvP[c,e,P])) #6
     Intermediate2Term2 = nothing
     t1 = print_time(EC,t1,"2 Chi terms in R3(T3)",2)
-    @tensoropt Term2[X,Y,Z] += (ooP[l,i,P] * (UaiX2[a,i,X] * UaiX2[a,l,X'])) * (Intermediate3Term2[X',Y,Z,P] + Intermediate3Term2[X',Z,Y,P]) #7
-    #(T3_XYZ[X',Y',Z] * (UaiX2[b,j,Y] * (vvP[b,d,P] * UaiX2[d,j,Y'])) + T3_XYZ[X',Y,Z'] * (UaiX2[b,j,Z] * (vvP[b,d,P] * UaiX2[d,j,Z'])
+    @tensoropt Term2[X,Y,Z] += (ooP[l,i,P] * (UvoX[a,i,X] * UvoX[a,l,X'])) * (Intermediate3Term2[X',Y,Z,P] + Intermediate3Term2[X',Z,Y,P]) #7
     Intermediate3Term2 = nothing
     t1 = print_time(EC,t1,"3 Chi terms in R3(T3)",2)
     @tensoropt Intermediate4Term2[l,d,a,i] := ovP[l,d,P] * (voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m])
-    @tensoropt Term2[X,Y,Z] += UaiX2[c,k,Z] * ((T3_XYZ[X',Y',Y] * UaiX2[c,l,X']) * (UaiX2[d,k,Y'] * (UaiX2[a,i,X] * Intermediate4Term2[l,d,a,i]))) #8
-    @tensoropt Term2[X,Y,Z] += UaiX2[b,j,Y] * ((T3_XYZ[X',Y',Z] * UaiX2[b,l,X']) * (UaiX2[d,j,Y'] * (UaiX2[a,i,X] * Intermediate4Term2[l,d,a,i]))) #9
+    @tensoropt Term2[X,Y,Z] += UvoX[c,k,Z] * ((T3_XYZ[X',Y',Y] * UvoX[c,l,X']) * (UvoX[d,k,Y'] * (UvoX[a,i,X] * Intermediate4Term2[l,d,a,i]))) #8
+    @tensoropt Term2[X,Y,Z] += UvoX[b,j,Y] * ((T3_XYZ[X',Y',Z] * UvoX[b,l,X']) * (UvoX[d,j,Y'] * (UvoX[a,i,X] * Intermediate4Term2[l,d,a,i]))) #9
     Intermediate4Term2 = nothing
     t1 = print_time(EC,t1,"4 Chi terms in R3(T3)",2)
   end
diff --git a/src/e-co.jl b/src/e-co.jl
index 48d800c..83fd022 100644
--- a/src/e-co.jl
+++ b/src/e-co.jl
@@ -63,6 +63,14 @@ function parse_commandline(EC::ECInfo)
     "--force", "-f"
       help = "supress some of the error messages (ignore_error)"
       action = :store_true
+    "--choltol", "-c"
+      help = "cholesky threshold"
+      arg_type = Float64
+      default = 1.e-6
+    "--amptol", "-a"
+      help = "amplitude threshold"
+      arg_type = Float64
+      default = 1.e-3
     "arg1"
       help = "input file (currently fcidump file)"
       default = "FCIDUMP"
@@ -74,6 +82,8 @@ function parse_commandline(EC::ECInfo)
   EC.scr = args["scratch"]
   EC.verbosity = args["verbosity"]
   EC.ignore_error = args["force"]
+  EC.choltol = args["choltol"]
+  EC.ampsvdtol = args["amptol"]
   fcidump_file = args["arg1"]
   method = args["method"]
   occa = args["occa"]
@@ -179,14 +189,22 @@ function main()
     println("$main_name correlation energy: ",ECC)
     println("$main_name total energy: ",ECC+EHF)
     if ecmethod.exclevel[3] != NoExc
-      do_full_t3 = (ecmethod.exclevel[3] == FullExc)
+      do_full_t3 = (ecmethod.exclevel[3] == FullExc || ecmethod.exclevel[3] == PertExcIter)
       ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = do_full_t3)
       println()
       println("$main_name[T] total energy: ",ECC+ET3b+EHF)
       println("$main_name(T) correlation energy: ",ECC+ET3)
       println("$main_name(T) total energy: ",ECC+ET3+EHF)
       if do_full_t3
-        CoupledCluster.calc_ccsdt(EC, T1, T2, dc)
+        cc3 = (ecmethod.exclevel[3] == PertExcIter)
+        ECC, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2, cc3)
+        if cc3
+          main_name = "CC3"
+        else
+          main_name = "DC-CCSDT"
+        end
+        println("$main_name correlation energy: ",ECC)
+        println("$main_name total energy: ",ECC+EHF)
       end 
     end
     t1 = print_time(EC, t1,"CC",1)
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 31e395c..2703de0 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -12,9 +12,12 @@ export ECInfo, parse_orbstring, get_occvirt
   maxit::Int = 50
   shifts::Float64 = 0.15
   shiftp::Float64 = 0.2
+  shiftt::Float64 = 0.2
   verbosity::Int = 2
   # cholesky threshold
   choltol::Float64 = 1.e-8
+  # amplitude decomposition threshold
+  ampsvdtol::Float64 = 1.e-3
   fd::FDump = FDump()
   ignore_error::Bool = false
   # subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index a2bb0e8..7fd78ea 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -1,11 +1,11 @@
 """ Specify ecmethods """
 module ECMethods
 
-export ECMethod, ExcType, NoExc, FullExc, PertExc
+export ECMethod, ExcType, NoExc, FullExc, PertExc, PertExcIter
 
 const ExcLevels = "SDTQP"
 
-@enum ExcType NoExc FullExc PertExc
+@enum ExcType NoExc FullExc PertExc PertExcIter
 """
 Description of the electron-correlation method
 """
@@ -35,15 +35,23 @@ struct ECMethod
       unrestricted = true
       ipos += 1
     end
+    # if pure PT: all excitation levels are perturbative, otherwise only the highest
+    pure_PT = false
     if uppercase(mname[ipos:ipos+1]) == "CC"
       theory = "CC"
       ipos += 2
     elseif uppercase(mname[ipos:ipos+1]) == "DC"
-      theory = "DC"
-      ipos += 2
+      if length(mname)-ipos >= 4 && uppercase(mname[ipos:ipos+4]) == "DC-CC"
+        theory = "DC-CC"
+        ipos += 5
+      else
+        theory = "DC"
+        ipos += 2
+      end
     elseif uppercase(mname[ipos:ipos+1]) == "MP"
       theory = "MP"
       ipos += 2
+      pure_PT = true
     else
       error("Theory not recognized in "*mname*": "*uppercase(mname[ipos:ipos+1]))
     end
@@ -51,12 +59,22 @@ struct ECMethod
     # currently case-insensitive, can change later...
     next_level = FullExc
     for char in uppercase(mname[ipos:end])
-      if char == '2'
-        if exclevel[1] == NoExc
-          exclevel[1] = PertExc
+      if isnumeric(char)
+        # perturbation theory
+        level = parse(Int,char)
+        if pure_PT
+          lower_level = PertExc
+          exclevel[level] = PertExc
+        else
+          lower_level = FullExc
+          exclevel[level] = PertExcIter
+        end
+        for i in 1:level-1
+          if exclevel[i] == NoExc
+            exclevel[i] = lower_level
+          end
         end
-        exclevel[2] = PertExc
-      else 
+      else  
         if char == '('
           next_level = PertExc
         elseif char == ')'

From 5ab1ab15b4156d9d50895b0c431de669eaec7679 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Sat, 13 May 2023 20:40:39 +0200
Subject: [PATCH 015/213] Add iterative svd for triples (T3 still in memory)

---
 README.md |  2 +-
 src/cc.jl | 64 ++++++++++++++++++++++++++++++++++++++-----------------
 2 files changed, 46 insertions(+), 20 deletions(-)

diff --git a/README.md b/README.md
index b2729bc..28f866a 100644
--- a/README.md
+++ b/README.md
@@ -7,7 +7,7 @@ using fcidump/npy interface.
 
 Requirements: julia (>1.8)
 
-Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, ArgParse, Parameters, MKL(optional)
+Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, ArgParse, Parameters, IterativeSolvers, MKL(optional)
 
 ## Usage
 
diff --git a/src/cc.jl b/src/cc.jl
index a28573e..b1bb778 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -9,6 +9,8 @@ end
 using LinearAlgebra
 #BLAS.set_num_threads(1)
 using TensorOperations
+# using TSVD
+using IterativeSolvers
 using Printf
 using ..Utils
 using ..ECInfos
@@ -907,7 +909,6 @@ function add_to_singles_and_doubles_residuals(EC,R1,R2)
   @tensoropt Boo[i,j,P,X] := ovP[i,a,P] * U[a,j,X]
   @tensoropt A[P,X] := Boo[i,i,P,X] 
   @tensoropt BBU[Z,d,j] := (ovP[j,c,P] * ovP[k,d,P]) * U[c,k,Z]
-
   @tensoropt R1[a,i] += U[a,i,X] *(Txyz[X,Y,Z] *( 2.0*A[P,Y] * A[P,Z] - Boo[j,k,P,Z] * Boo[k,j,P,Y] ))
   @tensoropt R1[a,i] -= U[a,j,Y] *( 2.0*Boo[j,i,P,X]*(Txyz[X,Y,Z] * A[P,Z]) - Txyz[X,Y,Z] *(U[d,i,X]*BBU[Z,d,j] ))
 
@@ -1010,10 +1011,46 @@ function test_UaiX(EC::ECInfo, UaiX)
   end
 end
 
+"""
+  decompose A as U^iX_a * S * Vt
+  return U^iX_a for S > tol
+"""
+function svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
+  U, S, Vt = svd(Amat)
+  naux = 0
+  for s in S
+    if s > tol
+      naux += 1
+    else
+      break
+    end
+  end
+  # display(S[1:naux])
+  # println(naux)
+  return reshape(U[:,1:naux], (nvirt,nocc,naux))
+end
+
+"""
+  iteratively decompose A as U^iX_a * S * Vt
+  return U^iX_a for first naux S
+"""
+function iter_svd_decompose(Amat, nvirt, nocc, naux)
+  # U, S2, Vt = tsvd(Amat, naux )
+  # UaiX = reshape(U[:,1:naux], (nvirt,nocc,naux))
+  # U = nothing
+  # S2 = nothing
+  # Vt = nothing
+  S2, L = svdl(Amat, nsv = naux )
+  # display(S2[1:naux])
+  return reshape(L.P[:,1:naux], (nvirt,nocc,naux))
+  # display(UaiX)
+end
+
 """
   decompose T^ijk_abs as U^iX_a * U^jY_b * U^kZ_c * T_XYZ
 """
 function calc_triples_decomposition(EC::ECInfo)
+  use_svd = true 
   nocc = length(EC.space['o'])
   nvirt = length(EC.space['v'])
 
@@ -1030,25 +1067,14 @@ function calc_triples_decomposition(EC::ECInfo)
     Triples_Amplitudes[:,k,:,i,:,j] = permutedims(T3[:,:,:,ijk],(3,1,2))
   end
   close(t3file)
-  
-  U, S2, Ut = svd(reshape(Triples_Amplitudes, (nocc * nvirt, nocc*nocc*nvirt*nvirt)))
-
-  naux2_threshold = EC.ampsvdtol
-  naux2 = 0
-  for s in S2
-    if s > naux2_threshold
-      naux2 += 1
-    else
-      break
-    end
+  if use_svd
+    UaiX = svd_decompose(reshape(Triples_Amplitudes, (nocc*nvirt, nocc*nocc*nvirt*nvirt)), nvirt, nocc, EC.ampsvdtol)
+  else
+    naux = nvirt * 2 
+    UaiX = iter_svd_decompose(reshape(Triples_Amplitudes, (nocc*nvirt, nocc*nocc*nvirt*nvirt)), nvirt, nocc, naux)
   end
-  # println(naux2)
-  # display(S2[1:naux2])
 
-  UaiX = reshape(U[:,1:naux2], (nvirt,nocc,naux2))
-  U = nothing
-  S2 = nothing
-  Ut = nothing
+
  
   # diagonalize ϵv - ϵo transformed with UaiX (for update)
   rescaledU = deepcopy(UaiX)
@@ -1062,7 +1088,7 @@ function calc_triples_decomposition(EC::ECInfo)
     Intermediate1[X,Y] := UaiX[a,i,X] * rescaledU[a,i,Y]
   end
 
-  Intermediate2 = eigen(Intermediate1)
+  Intermediate2 = eigen(Symmetric(Intermediate1))
   save(EC, "epsilonX", Intermediate2.values)
 
   @tensoropt begin

From f92498547fcd97be07a4d64021246e522114938d Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Sun, 14 May 2023 12:46:04 +0200
Subject: [PATCH 016/213] Split main() into several functions

add dc-ccsdt testjob
---
 src/cc.jl       | 92 ++++---------------------------------------------
 src/cc_tests.jl | 84 ++++++++++++++++++++++++++++++++++++++++++++
 src/e-co.jl     | 51 ++++++++++++++++++++-------
 src/ecinfos.jl  |  2 +-
 test/h2o.jl     | 28 +++++++++------
 5 files changed, 148 insertions(+), 109 deletions(-)
 create mode 100644 src/cc_tests.jl

diff --git a/src/cc.jl b/src/cc.jl
index b1bb778..6b08c63 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -20,6 +20,10 @@ using ..DIIS
 
 export calc_MP2, calc_UMP2, method_name, calc_cc, calc_pertT
 
+include("cc_tests.jl")
+
+""" calculate MP2 energy """
+
 function update_singles(R1, ϵo, ϵv, shift)
   ΔT1 = deepcopy(R1)
   for I ∈ CartesianIndices(ΔT1)
@@ -848,39 +852,6 @@ function calc_dressed_3idx(EC,T1)
   close(pqPfile)
 end
 
-"""
-  compare to 4-idx dressed integrals
-"""
-function test_dressed_ints(EC,T1)
-  calc_dressed_ints(EC,T1)
-  ooPfile, ooP = mmap(EC,"d_ooP")
-  vvPfile, vvP = mmap(EC,"d_vvP")
-  @tensoropt abij[a,b,i,j] := vvP[a,b,P] * ooP[i,j,P]
-  close(vvPfile)
-  if isapprox(permutedims(abij,(1,3,2,4)), load(EC,"d_vovo"), atol = 1e-6)
-    println("dressed integrals (ab|ij) ok")
-  else
-    println("dressed integrals (ab|ij) not ok")
-  end
-  voPfile, voP = mmap(EC,"d_voP")
-  @tensoropt aijk[a,i,j,k] := voP[a,i,P] * ooP[j,k,P]
-  if isapprox(permutedims(aijk,(1,3,2,4)), load(EC,"d_vooo"), atol = 1e-4)
-    println("dressed integrals (ai|jk) ok")
-  else
-    println("dressed integrals (ai|jk) not ok")
-  end
-  ovPfile, ovP = mmap(EC,"d_ovP")
-  @tensoropt aijb[a,i,j,b] := voP[a,i,P] * ovP[j,b,P]
-  if isapprox(permutedims(aijb,(1,3,2,4)), load(EC,"d_voov"), atol = 1e-6)
-    println("dressed integrals (ai|jb) ok")
-  else
-    println("dressed integrals (ai|jb) not ok")
-  end
-  close(ovPfile)
-  close(voPfile)
-  close(ooPfile)
-end
-
 function update_triples(EC,R3, use_shift = true)
   shift = use_shift ? EC.shiftt : 0.0
   ΔT3 = deepcopy(R3)
@@ -892,6 +863,9 @@ function update_triples(EC,R3, use_shift = true)
   return ΔT3
 end
 
+"""
+  calculate `simple` norm of triples (without contravariant!)
+"""
 function calc_triples_norm(T3)
   @tensoropt NormT3 = scalar(T3[X,Y,Z] * T3[X,Y,Z])
   return NormT3
@@ -933,14 +907,6 @@ function add_to_singles_and_doubles_residuals(EC,R1,R2)
   return R1,R2
 end
 
-# test R1(T3) and R2(T3)
-function test_add_to_singles_and_doubles_residuals(R1,R2,T1,T2) 
-  @tensoropt ETb3 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j]) * R2[a,b,i,j])
-  println("ETb3: ",ETb3)
-  @tensoropt ETT1 = 2.0*scalar(T1[a,i] * R1[a,i])
-  println("ETT1: ",ETT1)
-end
-
 """
   decompose (pq|rs) as (pq|P)(P|rs)
 """
@@ -968,49 +934,6 @@ function calc_integrals_decomposition(EC::ECInfo)
   #println( B_comparison ≈ reshape(pqrs, (n^2,n^2)) )
 end
 
-function test_calc_pertT_from_T3(EC::ECInfo, T3)
-  nocc = length(EC.space['o'])
-  nvirt = length(EC.space['v'])
-  # test [T]
-  Enb3 = 0.0
-  for i = 1:nocc
-    for j = 1:nocc
-      for k = 1:nocc
-        for a = 1:nvirt
-          for b = 1:nvirt
-            for c = 1:nvirt
-              W = (T3[a,i,b,j,c,k] * (EC.ϵv[a] + EC.ϵv[b] + EC.ϵv[c] - EC.ϵo[i] - EC.ϵo[j] - EC.ϵo[k]))
-              Enb3 += W*(4/3*T3[a,i,b,j,c,k]-2.0* T3[a,i,b,k,c,j]+2/3*T3[c,i,a,j,b,k])
-            end
-          end
-        end
-      end
-    end
-  end
-  println("Enb3: ",Enb3)
-end
-
-#UaiX Test
-function test_UaiX(EC::ECInfo, UaiX)
-  nocc = length(EC.space['o'])
-  nvirt = length(EC.space['v'])
-  rescaledU = deepcopy(UaiX)
-  for a in 1:nvirt
-    for i in 1:nocc
-      rescaledU[a,i,:] *= (EC.ϵv[a] - EC.ϵo[i])
-    end
-  end
-
-  @tensoropt begin
-    TestIntermediate1[X,Y] := UaiX[a,i,X] * rescaledU[a,i,Y]
-  end
-  if TestIntermediate1 ≈ diagm(load(EC,"epsilonX"))
-    println("UaiX ok")
-  else
-    println("UaiX not ok")
-  end
-end
-
 """
   decompose A as U^iX_a * S * Vt
   return U^iX_a for S > tol
@@ -1111,7 +1034,6 @@ function calc_triples_decomposition(EC::ECInfo)
 end
 
 
-
 function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   t1 = time_ns()
   UvoX = load(EC,"UvoX")
diff --git a/src/cc_tests.jl b/src/cc_tests.jl
new file mode 100644
index 0000000..0bb2ea9
--- /dev/null
+++ b/src/cc_tests.jl
@@ -0,0 +1,84 @@
+
+"""
+  compare to 4-idx dressed integrals
+"""
+function test_dressed_ints(EC,T1)
+  calc_dressed_ints(EC,T1)
+  ooPfile, ooP = mmap(EC,"d_ooP")
+  vvPfile, vvP = mmap(EC,"d_vvP")
+  @tensoropt abij[a,b,i,j] := vvP[a,b,P] * ooP[i,j,P]
+  close(vvPfile)
+  if isapprox(permutedims(abij,(1,3,2,4)), load(EC,"d_vovo"), atol = 1e-6)
+    println("dressed integrals (ab|ij) ok")
+  else
+    println("dressed integrals (ab|ij) not ok")
+  end
+  voPfile, voP = mmap(EC,"d_voP")
+  @tensoropt aijk[a,i,j,k] := voP[a,i,P] * ooP[j,k,P]
+  if isapprox(permutedims(aijk,(1,3,2,4)), load(EC,"d_vooo"), atol = 1e-4)
+    println("dressed integrals (ai|jk) ok")
+  else
+    println("dressed integrals (ai|jk) not ok")
+  end
+  ovPfile, ovP = mmap(EC,"d_ovP")
+  @tensoropt aijb[a,i,j,b] := voP[a,i,P] * ovP[j,b,P]
+  if isapprox(permutedims(aijb,(1,3,2,4)), load(EC,"d_voov"), atol = 1e-6)
+    println("dressed integrals (ai|jb) ok")
+  else
+    println("dressed integrals (ai|jb) not ok")
+  end
+  close(ovPfile)
+  close(voPfile)
+  close(ooPfile)
+end
+
+# test R1(T3) and R2(T3)
+function test_add_to_singles_and_doubles_residuals(R1,R2,T1,T2) 
+  @tensoropt ETb3 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j]) * R2[a,b,i,j])
+  println("ETb3: ",ETb3)
+  @tensoropt ETT1 = 2.0*scalar(T1[a,i] * R1[a,i])
+  println("ETT1: ",ETT1)
+end
+
+function test_calc_pertT_from_T3(EC::ECInfo, T3)
+  nocc = length(EC.space['o'])
+  nvirt = length(EC.space['v'])
+  # test [T]
+  Enb3 = 0.0
+  for i = 1:nocc
+    for j = 1:nocc
+      for k = 1:nocc
+        for a = 1:nvirt
+          for b = 1:nvirt
+            for c = 1:nvirt
+              W = (T3[a,i,b,j,c,k] * (EC.ϵv[a] + EC.ϵv[b] + EC.ϵv[c] - EC.ϵo[i] - EC.ϵo[j] - EC.ϵo[k]))
+              Enb3 += W*(4/3*T3[a,i,b,j,c,k]-2.0* T3[a,i,b,k,c,j]+2/3*T3[c,i,a,j,b,k])
+            end
+          end
+        end
+      end
+    end
+  end
+  println("Enb3: ",Enb3)
+end
+
+#UaiX Test
+function test_UaiX(EC::ECInfo, UaiX)
+  nocc = length(EC.space['o'])
+  nvirt = length(EC.space['v'])
+  rescaledU = deepcopy(UaiX)
+  for a in 1:nvirt
+    for i in 1:nocc
+      rescaledU[a,i,:] *= (EC.ϵv[a] - EC.ϵo[i])
+    end
+  end
+
+  @tensoropt begin
+    TestIntermediate1[X,Y] := UaiX[a,i,X] * rescaledU[a,i,Y]
+  end
+  if TestIntermediate1 ≈ diagm(load(EC,"epsilonX"))
+    println("UaiX ok")
+  else
+    println("UaiX not ok")
+  end
+end
diff --git a/src/e-co.jl b/src/e-co.jl
index 83fd022..5d45efb 100644
--- a/src/e-co.jl
+++ b/src/e-co.jl
@@ -37,6 +37,8 @@ using ..Focks
 using ..CoupledCluster
 using ..FciDump
 
+export ECdriver
+
 function parse_commandline(EC::ECInfo)
   s = ArgParseSettings()
   @add_arg_table s begin
@@ -96,15 +98,8 @@ function parse_commandline(EC::ECInfo)
   return fcidump_file, method, occa, occb
 end
 
-function main()
+function setup_scratch_and_fcidump(EC::ECInfo, fcidump, occa="-", occb="-" )
   t1 = time_ns()
-  EC = ECInfo()
-  fcidump, method_string, occa, occb = parse_commandline(EC)
-  if fcidump == ""
-    println("No input file given.")
-    return
-  end
-  method_names = split(method_string)
   # create scratch directory
   mkpath(EC.scr)
   EC.scr = mktempdir(EC.scr)
@@ -119,17 +114,22 @@ function main()
   SP = EC.space
 
   SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec, ms2)
-  SP[':'] = 1:headvar(EC.fd,"NORB")
-
+  SP[':'] = 1:norb
+end
 
+function is_closed_shell(EC::ECInfo)
+  SP = EC.space
   closed_shell = (SP['o'] == SP['O'] && !EC.fd.uhf)
-
   addname=""
   if !closed_shell
     addname = "U"
   end
+  return closed_shell, addname
+end
 
-  # calculate fock matrix 
+""" calculate fock matrix """
+function calc_fock_matrix(EC::ECInfo, closed_shell)
+  t1 = time_ns()
   if closed_shell
     EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC)
     EC.fockb = EC.fock
@@ -140,15 +140,30 @@ function main()
     EC.fockb,EC.ϵob,EC.ϵvb = gen_fock(EC,SCβ)
   end
   t1 = print_time(EC,t1,"fock matrix",1)
+end
 
-  # calculate HF energy
+""" calculate HF energy """
+function calc_HF_energy(EC::ECInfo, closed_shell)
+  SP = EC.space
   if closed_shell
     EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP['o']]) + EC.fd.int0
   else
     EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP['o']]) + sum(diag(integ1(EC.fd, SCβ))[SP['O']])) + EC.fd.int0
   end
+  return EHF
+end
+
+function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
+  t1 = time_ns()
+  method_names = split(methods)
+  setup_scratch_and_fcidump(EC,fcidump,occa,occb)
+  closed_shell, addname = is_closed_shell(EC)
+
+  calc_fock_matrix(EC, closed_shell)
+  EHF = calc_HF_energy(EC, closed_shell)
   println(addname*"HF energy: ",EHF)
 
+  SP = EC.space
   for mname in method_names
     println()
     println("Next method: ",mname)
@@ -210,6 +225,16 @@ function main()
     t1 = print_time(EC, t1,"CC",1)
   end
 end
+
+function main()
+  EC = ECInfo()
+  fcidump, method_string, occa, occb = parse_commandline(EC)
+  if fcidump == ""
+    println("No input file given.")
+    return
+  end
+  ECdriver(EC, method_string, fcidump=fcidump, occa=occa, occb=occb)
+end
 if abspath(PROGRAM_FILE) == @__FILE__
   main()
 end
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 2703de0..5b89adc 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -15,7 +15,7 @@ export ECInfo, parse_orbstring, get_occvirt
   shiftt::Float64 = 0.2
   verbosity::Int = 2
   # cholesky threshold
-  choltol::Float64 = 1.e-8
+  choltol::Float64 = 1.e-6
   # amplitude decomposition threshold
   ampsvdtol::Float64 = 1.e-3
   fd::FDump = FDump()
diff --git a/test/h2o.jl b/test/h2o.jl
index bbb113c..7ccc7c9 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -7,6 +7,7 @@ EHF_test   = -75.6457645933
 EMP2_test  =  -0.287815830908
 ECCSD_T_test =  -0.329259440500
 EDCSD_test =  -0.328754956597
+EDC_CCSDT_test = -0.330054209137
 
 EC = ECInfo()
 EC.fd = read_fcidump(joinpath(@__DIR__,"H2O.FCIDUMP"))
@@ -52,26 +53,33 @@ end
 EMp2, T2 = calc_MP2(EC)
 @test abs(EMp2-EMP2_test) < epsilon
 
-#calculate CCSD
-ecmethod = ECMethod("ccsd(t)")
+#calculate DCSD
+ecmethod = ECMethod("dcsd")
 dc = (ecmethod.theory == "DC")
 T1 = zeros(0)
 if ecmethod.exclevel[1] == FullExc
     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
 end
-ECCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
-ET3, ET3b = calc_pertT(EC, T1, T2)
-@test abs(ECCSD+ET3-ECCSD_T_test) < epsilon
+EMp2, T2 = calc_MP2(EC)
+EDCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
+@test abs(EDCSD-EDCSD_test) < epsilon
 
-#calculate DCSD
-ecmethod = ECMethod("dcsd")
+#calculate CCSD
+ecmethod = ECMethod("ccsd(t)")
 dc = (ecmethod.theory == "DC")
 T1 = zeros(0)
 if ecmethod.exclevel[1] == FullExc
     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
 end
-EMp2, T2 = calc_MP2(EC)
-EDCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
-@test abs(EDCSD-EDCSD_test) < epsilon
+ECCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
+ET3, ET3b = calc_pertT(EC, T1, T2, save_t3 = true)
+@test abs(ECCSD+ET3-ECCSD_T_test) < epsilon
+
+#calculate DC-CCSDT
+EC.choltol = 1.e-4
+EC.ampsvdtol = 1.e-2
+EDC_CCSDT, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2)
+println(EDC_CCSDT)
+@test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon
 
 end

From d7b009ec3bd32fbf810a6647ab256ed0f8ce0ad5 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 15 May 2023 14:51:11 +0200
Subject: [PATCH 017/213] Add T3-free decomposition (default now)

Set EC.calc_t3_for_decomposition = true to restore the previous version
---
 src/cc.jl      | 174 ++++++++++++++++++++++++++++++++++++++++---------
 src/e-co.jl    |   9 ++-
 src/ecinfos.jl |   1 +
 test/h2o.jl    |   6 +-
 4 files changed, 156 insertions(+), 34 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 6b08c63..dcf517f 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -739,10 +739,15 @@ end
 
 #Charlotte start
 """ calculate DC-CCSDT"""
-function calc_ccsdt(EC::ECInfo, T1, T2, cc3 = false)
+function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
   calc_integrals_decomposition(EC)
-  calc_triples_decomposition(EC)
-
+  if useT3
+    calc_triples_decomposition(EC)
+  else
+    # calc_dressed_3idx(EC,zeros(size(T1)))
+    calc_dressed_3idx(EC,T1)
+    calc_triples_decomposition_without_triples(EC,T2)
+  end
   if cc3
     println("CC3")
   else
@@ -934,12 +939,32 @@ function calc_integrals_decomposition(EC::ECInfo)
   #println( B_comparison ≈ reshape(pqrs, (n^2,n^2)) )
 end
 
+"""
+  eigen decompose symmetric doubles T2[ai,bj] matrix: 
+  T^ij_ab = U^iX_a * S_XY * U^jY_b δ_XY
+  return U^iX_a for S > tol
+"""
+function eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
+  Sval, U = eigen(Symmetric(-T2mat))
+  naux = 0
+  for s in Sval
+    if -s < tol
+      break
+    end
+    naux += 1
+  end
+  # display(Sval[1:naux])
+  # println(naux)
+  return reshape(U[:,1:naux], (nvirt,nocc,naux))
+end
+
 """
   decompose A as U^iX_a * S * Vt
   return U^iX_a for S > tol
 """
 function svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
-  U, S, Vt = svd(Amat)
+  U, S, = svd(Amat)
+  # display(S)
   naux = 0
   for s in S
     if s > tol
@@ -949,7 +974,7 @@ function svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
     end
   end
   # display(S[1:naux])
-  # println(naux)
+  println("SVD-basis size: ",naux)
   return reshape(U[:,1:naux], (nvirt,nocc,naux))
 end
 
@@ -969,10 +994,58 @@ function iter_svd_decompose(Amat, nvirt, nocc, naux)
   # display(UaiX)
 end
 
+""" 
+  diagonalize ϵv - ϵo transformed with UaiX (for update)
+  return eigenvalues and rotated UaiX
+"""
+function rotate_U2pseudocanonical(EC::ECInfo, UaiX)
+  SP = EC.space
+  nocc = length(SP['o'])
+  nvirt = length(SP['v'])
+  UaiX2 = deepcopy(UaiX)
+  for a in 1:nvirt
+    for i in 1:nocc
+      UaiX2[a,i,:] *= EC.ϵv[a] - EC.ϵo[i]
+    end
+  end
+
+  @tensoropt Fdiff[X,Y] := UaiX[a,i,X] * UaiX2[a,i,Y]
+  diagFdiff = eigen(Symmetric(Fdiff))
+
+  @tensoropt UaiX2[a,i,Y] = diagFdiff.vectors[X,Y] * UaiX[a,i,X]
+  return diagFdiff.values, UaiX2
+end
+
+"""
+  decompose T^ijk_abc as U^iX_a * U^jY_b * U^kZ_c * T_XYZ
+  compute T^i_aXY and decompose D^ij_ab = (T^i_aXY T^j_bXY) to get U^iX_a
+"""
+function calc_triples_decomposition_without_triples(EC::ECInfo, T2)
+  println("T^ijk_abc-free-decomposition")
+  nocc = length(EC.space['o'])
+  nvirt = length(EC.space['v'])
+
+  # first approx for U^iX_a from doubles decomposition
+  tol2 = EC.ampsvdtol*0.01
+  UaiX = svd_decompose(reshape(permutedims(T2,(1,3,2,4)), (nocc*nvirt, nocc*nvirt)), nvirt, nocc, tol2)
+  ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
+  D2 = calc_4idx_T3T3_XY(EC, T2, UaiX, ϵX) 
+  UaiX = svd_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.ampsvdtol^2)
+  # UaiX = eigen_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.ampsvdtol^2)
+  ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
+  save(EC, "epsilonX", ϵX)
+  #display(UaiX)
+  naux = length(ϵX)
+  save(EC,"UvoX",UaiX)
+  # TODO: calc starting guess for T3_XYZ from T2 and UvoX
+  save(EC,"T3_XYZ",zeros(naux,naux,naux))
+end
+
 """
   decompose T^ijk_abs as U^iX_a * U^jY_b * U^kZ_c * T_XYZ
 """
 function calc_triples_decomposition(EC::ECInfo)
+  println("T^ijk_abc-decomposition")
   use_svd = true 
   nocc = length(EC.space['o'])
   nvirt = length(EC.space['v'])
@@ -996,33 +1069,13 @@ function calc_triples_decomposition(EC::ECInfo)
     naux = nvirt * 2 
     UaiX = iter_svd_decompose(reshape(Triples_Amplitudes, (nocc*nvirt, nocc*nocc*nvirt*nvirt)), nvirt, nocc, naux)
   end
-
-
- 
-  # diagonalize ϵv - ϵo transformed with UaiX (for update)
-  rescaledU = deepcopy(UaiX)
-  for a in 1:nvirt
-    for i in 1:nocc
-      rescaledU[a,i,:] *= EC.ϵv[a] - EC.ϵo[i]
-    end
-  end
+  ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
+  save(EC, "epsilonX", ϵX)
+  #display(UaiX)
+  save(EC,"UvoX",UaiX)
 
   @tensoropt begin
-    Intermediate1[X,Y] := UaiX[a,i,X] * rescaledU[a,i,Y]
-  end
-
-  Intermediate2 = eigen(Symmetric(Intermediate1))
-  save(EC, "epsilonX", Intermediate2.values)
-
-  @tensoropt begin
-    UaiX2[a,i,Y] := Intermediate2.vectors[X,Y] * UaiX[a,i,X]
-  end
-  UaiX = nothing
-  #display(UaiX2)
-  save(EC,"UvoX",UaiX2)
-
-  @tensoropt begin
-    T3_decomp_starting_guess[X,Y,Z] := (((Triples_Amplitudes[a,i,b,j,c,k] * UaiX2[a,i,X]) * UaiX2[b,j,Y]) * UaiX2[c,k,Z])
+    T3_decomp_starting_guess[X,Y,Z] := (((Triples_Amplitudes[a,i,b,j,c,k] * UaiX[a,i,X]) * UaiX[b,j,Y]) * UaiX[c,k,Z])
   end
   save(EC,"T3_XYZ",T3_decomp_starting_guess)
   #display(T3_decomp_starting_guess)
@@ -1033,6 +1086,67 @@ function calc_triples_decomposition(EC::ECInfo)
   # test_calc_pertT_from_T3(EC,T3_decomp_check)
 end
 
+"""
+  calculate D^ij_ab = T^i_aXY T^j_bXY using half-decomposed perturbative triple amplitudes 
+  T^i_aXY from T2 (and UvoX)
+"""
+function calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX)
+  voPfile, voP = mmap(EC,"d_voP")
+  ooPfile, ooP = mmap(EC,"d_ooP")
+  vvPfile, vvP = mmap(EC,"d_vvP")
+
+  @tensoropt TXai[X,a,i] := UvoX[b,j,X] * T2[a,b,i,j]
+  @tensoropt dU[P,X] := voP[c,k,P] * UvoX[c,k,X]
+
+  @tensoropt RR[X,Y,a,i] := ((TXai[X,c,j] * vvP[b,c,P]) * UvoX[b,j,Y]) * voP[a,i,P]
+  @tensoropt RR[X,Y,a,i] -= ((TXai[X,b,l] * ooP[l,j,P]) * UvoX[b,j,Y]) * voP[a,i,P]
+  @tensoropt ddUv[a,d,X] := vvP[a,d,P] * dU[P,X]
+  @tensoropt ddUo[l,j,X] := ooP[l,j,P] * dU[P,X]
+  @tensoropt RR[X,Y,a,i] += ddUv[a,d,X] * TXai[Y,d,i]
+  @tensoropt RR[X,Y,a,i] -= ddUo[l,i,X] * TXai[Y,a,l]
+  TXai = nothing
+  dU = nothing
+  @tensoropt ddUU[X,Y,d,l] := ddUv[a,d,X] * UvoX[a,l,Y]
+  @tensoropt ddUU[X,Y,d,l] -= ddUo[l,i,X] * UvoX[d,i,Y]
+  @tensoropt RR[X,Y,a,i] += ddUU[X,Y,d,l] * T2[a,d,i,l]
+  ddUU = nothing
+  @tensoropt R[X,Y,a,i] := RR[X,Y,a,i] + RR[Y,X,a,i]
+  RR = nothing
+  close(voPfile)
+  close(ooPfile)
+  close(vvPfile)
+  for I ∈ CartesianIndices(R)
+    X,Y,a,i = Tuple(I)
+    R[I] /= -(ϵX[X] + ϵX[Y] + EC.ϵv[a] - EC.ϵo[i])
+  end
+  nocc = length(EC.space['o'])
+  naux = length(ϵX)
+  # @tensoropt T3_decomp_check[a,i,b,j,c,k] := R[X,Y,a,i] * UvoX[c,k,X] * UvoX[b,j,Y]
+  # for i = 1:nocc
+  #   T3_decomp_check[:,i,:,i,:,i] .= 0.0
+  # end
+  # test_calc_pertT_from_T3(EC,T3_decomp_check)
+  @tensoropt D2[a,i,b,j] := R[X,Y,a,i] * R[X,Y,b,j]
+  # remove T^iii contributions from D2
+  UU = zeros(naux,naux,nocc)
+  for i = 1:nocc
+    @tensoropt UU[:,:,i][X,Y] = UvoX[:,i,:][a,X] * UvoX[:,i,:][a,Y]
+  end
+  TUU4i = zeros(naux,naux,size(UvoX,1))
+  ΔD2 = zeros(size(D2,1),size(D2,3))
+  for i = 1:nocc
+    @tensoropt TUU4i[X',Y',a] = (R[:,:,:,i][X,Y,a] * UU[:,:,i][X,X']) * UU[:,:,i][Y,Y']
+    for j = 1:nocc
+      @tensoropt ΔD2[a,b] = TUU4i[X,Y,a] * R[:,:,:,j][X,Y,b]
+      @tensoropt D2[:,i,:,j][a,b] -= ΔD2[a,b]
+      if i != j
+        @tensoropt D2[:,j,:,i][b,a] -= ΔD2[a,b]
+      end
+    end
+  end
+  # display(D2)
+  return D2
+end
 
 function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   t1 = time_ns()
diff --git a/src/e-co.jl b/src/e-co.jl
index 5d45efb..4f1c233 100644
--- a/src/e-co.jl
+++ b/src/e-co.jl
@@ -73,6 +73,9 @@ function parse_commandline(EC::ECInfo)
       help = "amplitude threshold"
       arg_type = Float64
       default = 1.e-3
+    "--save_t3"
+      help = "save (T) for decomposition"
+      action = :store_true
     "arg1"
       help = "input file (currently fcidump file)"
       default = "FCIDUMP"
@@ -86,6 +89,7 @@ function parse_commandline(EC::ECInfo)
   EC.ignore_error = args["force"]
   EC.choltol = args["choltol"]
   EC.ampsvdtol = args["amptol"]
+  EC.calc_t3_for_decomposition = args["save_t3"]
   fcidump_file = args["arg1"]
   method = args["method"]
   occa = args["occa"]
@@ -205,14 +209,15 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     println("$main_name total energy: ",ECC+EHF)
     if ecmethod.exclevel[3] != NoExc
       do_full_t3 = (ecmethod.exclevel[3] == FullExc || ecmethod.exclevel[3] == PertExcIter)
-      ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = do_full_t3)
+      save_pert_t3 = do_full_t3 && EC.calc_t3_for_decomposition
+      ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = save_pert_t3)
       println()
       println("$main_name[T] total energy: ",ECC+ET3b+EHF)
       println("$main_name(T) correlation energy: ",ECC+ET3)
       println("$main_name(T) total energy: ",ECC+ET3+EHF)
       if do_full_t3
         cc3 = (ecmethod.exclevel[3] == PertExcIter)
-        ECC, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2, cc3)
+        ECC, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2, EC.calc_t3_for_decomposition, cc3)
         if cc3
           main_name = "CC3"
         else
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 5b89adc..54097cb 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -34,6 +34,7 @@ export ECInfo, parse_orbstring, get_occvirt
   calc_d_vovv::Bool = false
   calc_d_vvoo::Bool = false
   triangular_kext = true
+  calc_t3_for_decomposition::Bool = false
 end
 
 """
diff --git a/test/h2o.jl b/test/h2o.jl
index 7ccc7c9..2c780c4 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -7,7 +7,8 @@ EHF_test   = -75.6457645933
 EMP2_test  =  -0.287815830908
 ECCSD_T_test =  -0.329259440500
 EDCSD_test =  -0.328754956597
-EDC_CCSDT_test = -0.330054209137
+EDC_CCSDT_useT3_test = -0.330054209137
+EDC_CCSDT_test = -0.33024914396392
 
 EC = ECInfo()
 EC.fd = read_fcidump(joinpath(@__DIR__,"H2O.FCIDUMP"))
@@ -78,8 +79,9 @@ ET3, ET3b = calc_pertT(EC, T1, T2, save_t3 = true)
 #calculate DC-CCSDT
 EC.choltol = 1.e-4
 EC.ampsvdtol = 1.e-2
+EDC_CCSDT, = CoupledCluster.calc_ccsdt(EC, T1, T2, true)
+@test abs(EDC_CCSDT-EDC_CCSDT_useT3_test) < epsilon
 EDC_CCSDT, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2)
-println(EDC_CCSDT)
 @test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon
 
 end

From 394dcef03e018f660a72d738193d92588a906647 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <thomas.schraivogel1@gmail.com>
Date: Tue, 16 May 2023 12:05:12 +0200
Subject: [PATCH 018/213] add error message when CCSD with no Kext

---
 src/e-co.jl | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/e-co.jl b/src/e-co.jl
index a597e93..ae35f3a 100644
--- a/src/e-co.jl
+++ b/src/e-co.jl
@@ -168,6 +168,9 @@ function main()
     dc = (ecmethod.theory == "DC")
     if ecmethod.exclevel[1] == FullExc
       T1 = zeros(size(SP['v'],1),size(SP['o'],1))
+      if EC.use_kext == false
+        error("CCSD should not be used without Kext.")
+      end
     else
       T1 = zeros(0)
     end

From 05e2969738743cfd042adb3c487d93b9dfddee4c Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Tue, 16 May 2023 20:09:24 +0200
Subject: [PATCH 019/213] Fix dressed <ai|jk> integrals

---
 src/cc.jl   | 2 +-
 src/e-co.jl | 3 ---
 2 files changed, 1 insertion(+), 4 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 726dd2f..d744042 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -192,7 +192,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   hd_vooo = ints2(EC,v1*o2*o1*o2)
   vovo = ints2(EC,v1*o2*v1*o2)
   @tensoropt begin
-    hd_vooo[a,k,j,l] -= hd_oooo[i,k,j,l] * T1[a,i]
+    hd_vooo[a,k,j,l] -= hd_oooo[k,i,l,j] * T1[a,i]
     hd_vooo[a,k,j,l] += vovo[a,k,b,l] * T1[b,j]
   end
   t1 = print_time(EC,t1,"dress hd_"*v1*o2*o1*o2,3)
diff --git a/src/e-co.jl b/src/e-co.jl
index ae35f3a..a597e93 100644
--- a/src/e-co.jl
+++ b/src/e-co.jl
@@ -168,9 +168,6 @@ function main()
     dc = (ecmethod.theory == "DC")
     if ecmethod.exclevel[1] == FullExc
       T1 = zeros(size(SP['v'],1),size(SP['o'],1))
-      if EC.use_kext == false
-        error("CCSD should not be used without Kext.")
-      end
     else
       T1 = zeros(0)
     end

From 4b3061702396c41e7939a0ae67936862ebec7a3c Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <thomas.schraivogel1@gmail.com>
Date: Wed, 17 May 2023 10:09:15 +0200
Subject: [PATCH 020/213] Rename to ElemCo + restructuring in order to be using
 ElemCo

---
 e-co.sh => ElemCo.sh       |  4 ++--
 Project.toml               | 23 +++++++++++++++++++++++
 README.md                  | 12 ++++++------
 src/{e-co.jl => ElemCo.jl} | 32 +++++++++++++++++---------------
 src/cc.jl                  | 10 +++++-----
 src/dfdump.jl              |  8 ++++----
 src/dfhf.jl                | 10 +++++-----
 src/diis.jl                |  2 +-
 src/dump.jl                |  2 +-
 src/ecinfos.jl             |  4 ++--
 src/fock.jl                |  6 +++---
 src/msystem.jl             |  2 +-
 src/myio.jl                |  4 ++--
 src/tensortools.jl         |  6 +++---
 src/utils.jl               |  2 +-
 test/h2o.jl                |  3 ---
 test/h2o_cation.jl         |  3 ---
 test/h2o_st1.jl            |  3 ---
 test/runtests.jl           | 11 ++++++++++-
 19 files changed, 86 insertions(+), 61 deletions(-)
 rename e-co.sh => ElemCo.sh (78%)
 create mode 100644 Project.toml
 rename src/{e-co.jl => ElemCo.jl} (95%)

diff --git a/e-co.sh b/ElemCo.sh
similarity index 78%
rename from e-co.sh
rename to ElemCo.sh
index cd06fec..7bcd6f8 100755
--- a/e-co.sh
+++ b/ElemCo.sh
@@ -1,10 +1,10 @@
 #!/usr/bin/env bash
 #
 # run julia script
-# options for julia can be provided by ,e.g., elco.sh @j "-p 10" [other options for the script]
+# options for julia can be provided by ,e.g., ElemCo.sh @j "-p 10" [other options for the script]
 #
 
-MAIN="src/e-co.jl"
+MAIN="src/ElemCo.jl"
 JULIA="julia"
 JULIA_OPTIONS=
 
diff --git a/Project.toml b/Project.toml
new file mode 100644
index 0000000..ed29ae8
--- /dev/null
+++ b/Project.toml
@@ -0,0 +1,23 @@
+name = "ElemCo"
+uuid = "094d408e-8508-40f4-9646-a254980d91ac"
+authors = ["Daniel Kats <d.kats@fkf.mpg.de> and contributors"]
+version = "1.0.0-DEV"
+
+[deps]
+ArgParse = "c7e460c6-2fb9-53a9-8c5b-16f535851c63"
+LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
+MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2"
+Mmap = "a63ad114-7e13-5084-954f-fe012c677804"
+NPZ = "15e1cf62-19b3-5cfa-8e77-841668bca605"
+Parameters = "d96e819e-fc66-5662-9728-84c9c7592b0a"
+Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
+TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
+
+[compat]
+julia = "1.8.5"
+
+[extras]
+Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
+
+[targets]
+test = ["Test"]
diff --git a/README.md b/README.md
index b2729bc..45f649b 100644
--- a/README.md
+++ b/README.md
@@ -1,4 +1,4 @@
-# e-Co.jl <img style="float: right;" src="e-coil.png"> <br/><br/>
+# ElemCo.jl <img style="float: right;" src="e-coil.png"> <br/><br/>
 
 Julia implementation of various electron-correlation methods (main focus on coupled cluster) 
 using fcidump/npy interface.  
@@ -13,18 +13,18 @@ Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, ArgParse, Paramete
 
 ```
 cd <working dir>
-ln -s <path_to_e-cojl>/e-co.sh .
+ln -s <path_to_ElemCo>/ElemCo.sh .
 ```
 
-`julia` has to be in the PATH (or modify `e-co.sh`).
+`julia` has to be in the PATH (or modify `ElemCo.sh`).
 
-Various options are available (use `-h` option for a list of `e-co.jl` options):
+Various options are available (use `-h` option for a list of `ElemCo.jl` options):
 
 ```
-./e-co.sh [@j "<options to send to julia>"] [-s <scratch dir>] [-m <method name>] [<fcidump file>]
+./ElemCo.sh [@j "<options to send to julia>"] [-s <scratch dir>] [-m <method name>] [<fcidump file>]
 ```
 
-Default scratch dir is `./ecojlscr` and default fcidump file is `FCIDUMP`.
+Default scratch dir is `./elemcojlscr` and default fcidump file is `FCIDUMP`.
 
 ```
 Electron coil
diff --git a/src/e-co.jl b/src/ElemCo.jl
similarity index 95%
rename from src/e-co.jl
rename to src/ElemCo.jl
index ae35f3a..5fd0395 100644
--- a/src/e-co.jl
+++ b/src/ElemCo.jl
@@ -1,9 +1,16 @@
 #!/usr/bin/env julia
 
+"""
+ELEctronic Methods of COrrelation 
+"""
+
+module ElemCo
+
 include("myio.jl")
 include("mnpy.jl")
 include("dump.jl")
 include("diis.jl")
+
 include("ecinfos.jl")
 include("utils.jl")
 include("ecmethods.jl")
@@ -15,12 +22,6 @@ include("integrals.jl")
 include("msystem.jl")
 include("dfhf.jl")
 
-"""
-Electron-Correlation methods 
-
-"""
-module eCo
-
 try
   using MKL
 catch
@@ -29,17 +30,18 @@ end
 using LinearAlgebra
 #BLAS.set_num_threads(1)
 using ArgParse
-using ..Utils
-using ..ECInfos
-using ..ECMethods
-using ..TensorTools
-using ..Focks
-using ..CoupledCluster
-using ..FciDump
+using .Utils
+using .ECInfos
+using .ECMethods
+using .TensorTools
+using .Focks
+using .CoupledCluster
+using .FciDump
+
 
 function parse_commandline(EC::ECInfo)
   s = ArgParseSettings()
-  @add_arg_table s begin
+  @add_arg_table! s begin
     "--method", "-m"
       help = "method or list of methods to calculate"
       arg_type = String
@@ -47,7 +49,7 @@ function parse_commandline(EC::ECInfo)
     "--scratch", "-s"
       help = "scratch directory"
       arg_type = String
-      default = "e-cojlscr"
+      default = "elemcojlscr"
     "--verbosity", "-v"
       help = "verbosity"
       arg_type = Int
diff --git a/src/cc.jl b/src/cc.jl
index 726dd2f..9bea3ac 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -10,11 +10,11 @@ using LinearAlgebra
 #BLAS.set_num_threads(1)
 using TensorOperations
 using Printf
-using ..Utils
-using ..ECInfos
-using ..TensorTools
-using ..FciDump
-using ..DIIS
+using ..ElemCo.Utils
+using ..ElemCo.ECInfos
+using ..ElemCo.TensorTools
+using ..ElemCo.FciDump
+using ..ElemCo.DIIS
 
 export calc_MP2, calc_UMP2, method_name, calc_cc, calc_pertT
 
diff --git a/src/dfdump.jl b/src/dfdump.jl
index bbf7c14..bf6c437 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -1,9 +1,9 @@
 module DfDump
 using LinearAlgebra, TensorOperations
-using ..ECInfos
-using ..ECInts
-using ..MSystem
-using ..FciDump
+using ..ElemCo.ECInfos
+using ..ElemCo.ECInts
+using ..ElemCo.MSystem
+using ..ElemCo.FciDump
 
 export dfdump
 
diff --git a/src/dfhf.jl b/src/dfhf.jl
index 4205b89..965e116 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -1,10 +1,10 @@
 module DFHF
 using LinearAlgebra, TensorOperations, Printf
-using ..ECInfos
-using ..ECInts
-using ..MSystem
-using ..DIIS
-using ..TensorTools
+using ..ElemCo.ECInfos
+using ..ElemCo.ECInts
+using ..ElemCo.MSystem
+using ..ElemCo.DIIS
+using ..ElemCo.TensorTools
 
 export dfhf, GuessType, GUESS_HCORE, GUESS_SAD
 
diff --git a/src/diis.jl b/src/diis.jl
index 021506c..28def97 100644
--- a/src/diis.jl
+++ b/src/diis.jl
@@ -3,7 +3,7 @@
 module DIIS
 using LinearAlgebra
 using Parameters
-using ..MyIO
+using ..ElemCo.MyIO
 
 export Diis, perform
 
diff --git a/src/dump.jl b/src/dump.jl
index 325c288..6520591 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -9,7 +9,7 @@ module FciDump
 # using LinearAlgebra
 # using NPZ
 using Parameters
-using ..MNPY
+using ..ElemCo.MNPY
 
 export FDump, read_fcidump, headvar, SpinCase, SCα, SCβ, SCαβ, integ1, integ2, uppertriangular
 
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 31e395c..46fac5e 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -1,13 +1,13 @@
 """ various global infos """
 module ECInfos
 using Parameters
-using ..FciDump
+using ..ElemCo.FciDump
 
 export ECInfo, parse_orbstring, get_occvirt
 
 @with_kw mutable struct ECInfo
   # path to scratch directory
-  scr::String = "e-cojlscr"
+  scr::String = "elemcojlscr"
   thr::Float64 = 1.e-10
   maxit::Int = 50
   shifts::Float64 = 0.15
diff --git a/src/fock.jl b/src/fock.jl
index fdbd005..71f4997 100644
--- a/src/fock.jl
+++ b/src/fock.jl
@@ -8,9 +8,9 @@ end
 using LinearAlgebra
 #BLAS.set_num_threads(1)
 using TensorOperations
-using ..ECInfos
-using ..TensorTools
-using ..FciDump
+using ..ElemCo.ECInfos
+using ..ElemCo.TensorTools
+using ..ElemCo.FciDump
 
 export gen_fock
 
diff --git a/src/msystem.jl b/src/msystem.jl
index 4b2c790..6774f27 100644
--- a/src/msystem.jl
+++ b/src/msystem.jl
@@ -4,7 +4,7 @@ info about molecular system (geometry)
 macros to specify geometry and basis sets
 """
 module MSystem
-using ..ECInts
+using ..ElemCo.ECInts
 export MSys, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution, guess_nelec, guess_norb
 
 include("elements.jl")
diff --git a/src/myio.jl b/src/myio.jl
index 7ee8497..822665c 100644
--- a/src/myio.jl
+++ b/src/myio.jl
@@ -27,11 +27,11 @@ const Types = [
 
 const JuliaT2Int = Dict{DataType, Int}()
 
-function __init__()
+# function __init__()
   for (i,t) in enumerate(Types)
     JuliaT2Int[t] = i
   end
-end
+# end
 
 """ 
 save arrays in a file `fname`
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 66c701f..cf7e88f 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -3,9 +3,9 @@
 """
 module TensorTools
 using LinearAlgebra
-using ..ECInfos
-using ..FciDump
-using ..MyIO
+using ..ElemCo.ECInfos
+using ..ElemCo.FciDump
+using ..ElemCo.MyIO
 
 export save, load, mmap, ints1, ints2, invchol
 
diff --git a/src/utils.jl b/src/utils.jl
index fd2543b..d1bea23 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -1,7 +1,7 @@
 """ various utilities """
 module Utils
 using Printf
-using ..ECInfos
+using ..ElemCo.ECInfos
 
 export print_time
 
diff --git a/test/h2o.jl b/test/h2o.jl
index bbb113c..d219773 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -1,6 +1,3 @@
-#using ..eCo
-#using Test
-
 @testset "H2O Closed-Shell Test" begin
 epsilon    =   1.e-6
 EHF_test   = -75.6457645933
diff --git a/test/h2o_cation.jl b/test/h2o_cation.jl
index 948c053..41c6e06 100644
--- a/test/h2o_cation.jl
+++ b/test/h2o_cation.jl
@@ -1,6 +1,3 @@
-#using ..eCo
-#using Test
-
 @testset "H2O Open-Shell Test" begin
 epsilon    =    1.e-6
 EHF_test   =  -75.337282954481
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index e5f6e96..757a051 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -1,6 +1,3 @@
-#using ..eCo
-#using Test
-
 @testset "H2O Closed-Shell ST Test" begin
 epsilon    =   1.e-6
 EHF_test   = -76.298014304953
diff --git a/test/runtests.jl b/test/runtests.jl
index 7a1a07a..a099724 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -1,6 +1,15 @@
-using ..eCo
 using Test
 
+using LinearAlgebra
+
+using ElemCo.Utils
+using ElemCo.ECInfos
+using ElemCo.ECMethods
+using ElemCo.TensorTools
+using ElemCo.Focks
+using ElemCo.CoupledCluster
+using ElemCo.FciDump
+
 @testset verbose = true "FCIDUMP Calculations" begin
 
 include("h2o.jl")

From 5429e0a281ae022d5ad8f06d9e655d82f66b57f7 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 17 May 2023 13:36:58 +0200
Subject: [PATCH 021/213] Fix runtests

---
 test/runtests.jl | 14 +++++++-------
 1 file changed, 7 insertions(+), 7 deletions(-)

diff --git a/test/runtests.jl b/test/runtests.jl
index a099724..219a51f 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -2,13 +2,13 @@ using Test
 
 using LinearAlgebra
 
-using ElemCo.Utils
-using ElemCo.ECInfos
-using ElemCo.ECMethods
-using ElemCo.TensorTools
-using ElemCo.Focks
-using ElemCo.CoupledCluster
-using ElemCo.FciDump
+using .ElemCo.Utils
+using .ElemCo.ECInfos
+using .ElemCo.ECMethods
+using .ElemCo.TensorTools
+using .ElemCo.Focks
+using .ElemCo.CoupledCluster
+using .ElemCo.FciDump
 
 @testset verbose = true "FCIDUMP Calculations" begin
 

From 4bca84bf285be177a083d8454b04ab08b8089340 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 17 May 2023 14:17:35 +0200
Subject: [PATCH 022/213] Fix runtests again

---
 .gitignore       |  1 +
 Project.toml     |  2 ++
 test/runtests.jl | 18 +++++++++++-------
 3 files changed, 14 insertions(+), 7 deletions(-)
 create mode 100644 .gitignore

diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000..ba39cc5
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1 @@
+Manifest.toml
diff --git a/Project.toml b/Project.toml
index ed29ae8..360f581 100644
--- a/Project.toml
+++ b/Project.toml
@@ -5,6 +5,8 @@ version = "1.0.0-DEV"
 
 [deps]
 ArgParse = "c7e460c6-2fb9-53a9-8c5b-16f535851c63"
+GaussianBasis = "9bb1a3dc-0d1c-467e-84f5-0c4ef701360a"
+IterativeSolvers = "42fd0dbc-a981-5370-80f2-aaf504508153"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2"
 Mmap = "a63ad114-7e13-5084-954f-fe012c677804"
diff --git a/test/runtests.jl b/test/runtests.jl
index 219a51f..3102286 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -2,13 +2,17 @@ using Test
 
 using LinearAlgebra
 
-using .ElemCo.Utils
-using .ElemCo.ECInfos
-using .ElemCo.ECMethods
-using .ElemCo.TensorTools
-using .ElemCo.Focks
-using .ElemCo.CoupledCluster
-using .ElemCo.FciDump
+try
+EC = ECInfo()
+catch 
+using ElemCo.Utils
+using ElemCo.ECInfos
+using ElemCo.ECMethods
+using ElemCo.TensorTools
+using ElemCo.Focks
+using ElemCo.CoupledCluster
+using ElemCo.FciDump
+end
 
 @testset verbose = true "FCIDUMP Calculations" begin
 

From cf26361b0b7ac1e4ef2de5486a81323da929c536 Mon Sep 17 00:00:00 2001
From: fc wu <mes11@f0-18-98-19-e4-14.dhcp.mpi-stuttgart.mpg.de>
Date: Wed, 17 May 2023 14:39:41 +0200
Subject: [PATCH 023/213] dfmcscf not completed

---
 src/dfhf.jl    |  2 +-
 src/dfmcscf.jl | 50 ++++++++++++++++++++++++++++++++++++++++++++++++++
 2 files changed, 51 insertions(+), 1 deletion(-)
 create mode 100644 src/dfmcscf.jl

diff --git a/src/dfhf.jl b/src/dfhf.jl
index 4205b89..2364ab5 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -6,7 +6,7 @@ using ..MSystem
 using ..DIIS
 using ..TensorTools
 
-export dfhf, GuessType, GUESS_HCORE, GUESS_SAD
+export dfhf, generate_integrals, guess_orb, GuessType, GUESS_HCORE, GUESS_SAD
 
 """ integral direct df-hf """ 
 function dffock(EC,cMO,bao,bfit)
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
new file mode 100644
index 0000000..7f593fa
--- /dev/null
+++ b/src/dfmcscf.jl
@@ -0,0 +1,50 @@
+module DFMCSCF
+using LinearAlgebra, TensorOperations, Printf
+using ..ECInfos
+using ..ECInts
+using ..MSystem
+using ..DIIS
+using ..TensorTools
+using ..DFHF
+
+"""
+calc density matrix of active electrons
+D1[p,q] = <E_pq> = <a†_p a_q>
+D2[p,q,r,s] = <E_pq,rs> = <E_pq E_rs - δ_qr E_ps> = <a†_p a†_r a_s a_q>
+
+return as a tuple: D1, D2
+
+"""
+function denMatCreate(EC::ECinfo)
+    SP = EC.space
+    nact = length(SP['o'])- length(SP['O'])
+    D1 = Matrix(I, nact, nact)
+    @tensoropt D2[p,q,r,s] := D1[p,q]*D1[r,s] - 0.5*D1[p,q]*D1[r,s]
+    return D1, D2
+end
+
+function dffockAS(EC,cMO,D1)
+    occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+    occ1o = setdiff(EC.space['o'],occ2)
+    occ1O = setdiff(EC.space['O'],occ2)
+    CMO2 = cMO[:,occ2]
+    pqL = load(EC,"munuL")
+    hsmall = load(EC,"hsmall")
+    @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO2[q,j]
+
+    @tensoropt L[L] := pjL[p,j,L] * CMO2[p,j]
+    @tensoropt fockClosed[p,q] := hsmall[p,q] - pjL[p,j,L]*pjL[q,j,L]
+    @tensoropt fockClosed[p,q] += 2.0*L[L]*pqL[p,q,L]
+    fock =  deepcopy(fockClosed)
+    @tensoropt fock[p,q] += D1[t,u]*()
+
+end
+
+
+function dfmcscf(ms::MySys, EC::ECInfo; direct = false, guess = GUESS_SAD)
+    Enuc = generate_integrals(ms, EC; save3idx=!direct)
+    cMO = guess_orb(ms,EC,guess)
+
+end
+
+end #module
\ No newline at end of file

From 3df6c8f0988f9f1e71c2853b77f25bd00ceab720 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 22 May 2023 15:45:05 +0200
Subject: [PATCH 024/213] Use a different (more stable) cholesky-pseudoinverse

---
 src/dfhf.jl        |  4 +++-
 src/tensortools.jl | 24 ++++++++++++++++++++----
 2 files changed, 23 insertions(+), 5 deletions(-)

diff --git a/src/dfhf.jl b/src/dfhf.jl
index 965e116..a8dde78 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -93,7 +93,9 @@ function generate_integrals(ms::MSys, EC::ECInfo; save3idx = true)
   # (P|Q) = L L†
   # LL† M = L
   Lp=CPQ.L[invperm(CPQ.p),1:CPQ.rank]
-  M = CPQ \ Lp
+  # M = CPQ \ Lp # this is faster but less stable 
+  # this is slower but more stable
+  M = (CPQ.L[:,1:CPQ.rank] \ (CPQ.L[:,1:CPQ.rank]' \ Lp'))'
   CPQ = nothing
   Lp = nothing
   if save3idx
diff --git a/src/tensortools.jl b/src/tensortools.jl
index e72cf72..5b3e578 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -7,7 +7,7 @@ using ..ElemCo.ECInfos
 using ..ElemCo.FciDump
 using ..ElemCo.MyIO
 
-export save, load, mmap, newmmap, closemmap, ints1, ints2, invchol
+export save, load, mmap, newmmap, closemmap, ints1, ints2, invchol, invchol2
 
 function save(EC::ECInfo, fname::String, a::AbstractArray)
   miosave(joinpath(EC.scr, fname*".bin"), a)
@@ -121,12 +121,12 @@ function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
 end
 
 """ return (pseudo)inverse of a hermitian matrix using cholesky decomposition 
-    
+    (first version, which is faster but less stable)
     A^-1 = A^-1 L (A^-1 L)† = M M†
     with A = L L†
-    and  LL† M = L
+    by solving the equation LL† M = L
 """
-function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
+function invchol_old(A::AbstractMatrix; tol = 1e-8, verbose = false)
   CA = cholesky(A, RowMaximum(), check = false, tol = tol)
   if verbose && CA.rank < size(A,1)
     redund = size(A,1) - CA.rank
@@ -136,5 +136,21 @@ function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   M = CA \ Lp
   return M * M'
 end
+""" return (pseudo)inverse of a hermitian matrix using cholesky decomposition 
+    (alternative version, which is slower but more stable)
+    A^-1 = A^-1 L (A^-1 L)† = M M†
+    with A = L L†
+    by solving the equation L† M L† = L†
+"""
+function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
+  CA = cholesky(A, RowMaximum(), check = false, tol = tol)
+  if verbose && CA.rank < size(A,1)
+    redund = size(A,1) - CA.rank
+    println("$redund vectors removed using Cholesky decomposition")
+  end
+  Lp=CA.L[invperm(CA.p),1:CA.rank]
+  M = (CA.L[:,1:CA.rank] \ (CA.L[:,1:CA.rank]' \ Lp'))'
+  return M * M'
+end
 
 end #module

From c35ed964081ae33120f186e8ee789e60358eac46 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 22 May 2023 17:14:49 +0200
Subject: [PATCH 025/213] Simplify the new cholesky version. Remove the old
 version

---
 src/dfhf.jl        |  8 +++-----
 src/tensortools.jl | 21 ++-------------------
 2 files changed, 5 insertions(+), 24 deletions(-)

diff --git a/src/dfhf.jl b/src/dfhf.jl
index a8dde78..80629c5 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -91,11 +91,9 @@ function generate_integrals(ms::MSys, EC::ECInfo; save3idx = true)
   end
   # (P|Q)^-1 = (P|Q)^-1 L ((P|Q)^-1 L)† = M M†
   # (P|Q) = L L†
-  # LL† M = L
+  # L† M = I (least-square fit using QR) 
   Lp=CPQ.L[invperm(CPQ.p),1:CPQ.rank]
-  # M = CPQ \ Lp # this is faster but less stable 
-  # this is slower but more stable
-  M = (CPQ.L[:,1:CPQ.rank] \ (CPQ.L[:,1:CPQ.rank]' \ Lp'))'
+  M = Lp' \ Matrix(I,CPQ.rank,CPQ.rank)
   CPQ = nothing
   Lp = nothing
   if save3idx
@@ -199,4 +197,4 @@ end
 
 
 
-end #module
\ No newline at end of file
+end #module
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 5b3e578..ac6fac3 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -121,26 +121,9 @@ function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
 end
 
 """ return (pseudo)inverse of a hermitian matrix using cholesky decomposition 
-    (first version, which is faster but less stable)
     A^-1 = A^-1 L (A^-1 L)† = M M†
     with A = L L†
-    by solving the equation LL† M = L
-"""
-function invchol_old(A::AbstractMatrix; tol = 1e-8, verbose = false)
-  CA = cholesky(A, RowMaximum(), check = false, tol = tol)
-  if verbose && CA.rank < size(A,1)
-    redund = size(A,1) - CA.rank
-    println("$redund vectors removed using Cholesky decomposition")
-  end
-  Lp=CA.L[invperm(CA.p),1:CA.rank]
-  M = CA \ Lp
-  return M * M'
-end
-""" return (pseudo)inverse of a hermitian matrix using cholesky decomposition 
-    (alternative version, which is slower but more stable)
-    A^-1 = A^-1 L (A^-1 L)† = M M†
-    with A = L L†
-    by solving the equation L† M L† = L†
+    by least-square solving the equation L† M = I (using QR decomposition) 
 """
 function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   CA = cholesky(A, RowMaximum(), check = false, tol = tol)
@@ -149,7 +132,7 @@ function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
     println("$redund vectors removed using Cholesky decomposition")
   end
   Lp=CA.L[invperm(CA.p),1:CA.rank]
-  M = (CA.L[:,1:CA.rank] \ (CA.L[:,1:CA.rank]' \ Lp'))'
+  M = Lp' \ Matrix(I,CA.rank,CA.rank)
   return M * M'
 end
 

From 73791f0d45a828f25514efb4b32ad0aeab2fd344 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 22 May 2023 18:22:42 +0200
Subject: [PATCH 026/213] Keep upper-triangle for full-rank cholesky
 decomposition

---
 src/dfhf.jl        | 14 ++++++++------
 src/tensortools.jl | 18 +++++++++++-------
 2 files changed, 19 insertions(+), 13 deletions(-)

diff --git a/src/dfhf.jl b/src/dfhf.jl
index 80629c5..79b91f3 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -85,17 +85,19 @@ function generate_integrals(ms::MSys, EC::ECInfo; save3idx = true)
   save(EC,"hsmall",kinetic(bao) + nuclear(bao))
   PQ = ERI_2e2c(bfit)
   CPQ=cholesky(PQ, RowMaximum(), check = false, tol = EC.choltol)
+  # (P|Q)^-1 = (P|Q)^-1 L ((P|Q)^-1 L)† = M M†
+  # (P|Q) = L L†
+  # L† M = I (for low-rank: least-square fit using QR) 
   if CPQ.rank < size(PQ,1)
     redund = size(PQ,1) - CPQ.rank
     println("$redund DF vectors removed using Cholesky decomposition")
+    Umat = CPQ.U[1:CPQ.rank,:]
+  else
+    Umat = CPQ.U
   end
-  # (P|Q)^-1 = (P|Q)^-1 L ((P|Q)^-1 L)† = M M†
-  # (P|Q) = L L†
-  # L† M = I (least-square fit using QR) 
-  Lp=CPQ.L[invperm(CPQ.p),1:CPQ.rank]
-  M = Lp' \ Matrix(I,CPQ.rank,CPQ.rank)
+  M = (Umat \ Matrix(I,CPQ.rank,CPQ.rank))[invperm(CPQ.p),:]
   CPQ = nothing
-  Lp = nothing
+  Umat = nothing
   if save3idx
     pqP = ERI_2e3c(bao,bfit)
     @tensoropt pqL[p,q,L] := pqP[p,q,P] * M[P,L]
diff --git a/src/tensortools.jl b/src/tensortools.jl
index ac6fac3..544edce 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -7,7 +7,7 @@ using ..ElemCo.ECInfos
 using ..ElemCo.FciDump
 using ..ElemCo.MyIO
 
-export save, load, mmap, newmmap, closemmap, ints1, ints2, invchol, invchol2
+export save, load, mmap, newmmap, closemmap, ints1, ints2, invchol
 
 function save(EC::ECInfo, fname::String, a::AbstractArray)
   miosave(joinpath(EC.scr, fname*".bin"), a)
@@ -123,16 +123,20 @@ end
 """ return (pseudo)inverse of a hermitian matrix using cholesky decomposition 
     A^-1 = A^-1 L (A^-1 L)† = M M†
     with A = L L†
-    by least-square solving the equation L† M = I (using QR decomposition) 
+    by solving the equation L† M = I (for low-rank: using QR decomposition) 
 """
 function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   CA = cholesky(A, RowMaximum(), check = false, tol = tol)
-  if verbose && CA.rank < size(A,1)
-    redund = size(A,1) - CA.rank
-    println("$redund vectors removed using Cholesky decomposition")
+  if CA.rank < size(A,1)
+    if verbose
+      redund = size(A,1) - CA.rank
+      println("$redund vectors removed using Cholesky decomposition")
+    end
+    Umat = CA.U[1:CA.rank,:]
+  else
+    Umat = CA.U
   end
-  Lp=CA.L[invperm(CA.p),1:CA.rank]
-  M = Lp' \ Matrix(I,CA.rank,CA.rank)
+  M = (Umat \ Matrix(I,CA.rank,CA.rank))[invperm(CA.p),:]
   return M * M'
 end
 

From 4d78ee0d38a6b688427d1699526869c44b555b9a Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 31 May 2023 18:37:22 +0200
Subject: [PATCH 027/213] tried to use the ECdriver in tests...

---
 src/ElemCo.jl    |  11 ++--
 src/ecinfos.jl   |   4 +-
 test/h2o.jl      | 149 +++++++++++++++++++++++++++--------------------
 test/runtests.jl |   4 +-
 4 files changed, 96 insertions(+), 72 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 19e73d4..0c878e7 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -184,9 +184,9 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     # at the moment we always calculate MP2 first
     # calculate MP2
     if closed_shell_method
-      EMp2, T2 = calc_MP2(EC)
+      global EMp2, T2 = calc_MP2(EC)
     else
-      EMp2, T2a, T2b, T2ab = calc_UMP2(EC)
+      global EMp2, T2a, T2b, T2ab = calc_UMP2(EC)
     end
     println(add2name*"MP2 correlation energy: ",EMp2)
     println(add2name*"MP2 total energy: ",EMp2+EHF)
@@ -205,14 +205,14 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     if ecmethod.exclevel[4] != NoExc
       error("no quadruples implemented yet...")
     end
-    ECC, T1, T2 = calc_cc(EC, T1, T2, dc)
+    global ECC, T1, T2 = calc_cc(EC, T1, T2, dc)
     main_name = method_name(T1,dc)
     println("$main_name correlation energy: ",ECC)
     println("$main_name total energy: ",ECC+EHF)
     if ecmethod.exclevel[3] != NoExc
       do_full_t3 = (ecmethod.exclevel[3] == FullExc || ecmethod.exclevel[3] == PertExcIter)
       save_pert_t3 = do_full_t3 && EC.calc_t3_for_decomposition
-      ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = save_pert_t3)
+      global ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = save_pert_t3)
       println()
       println("$main_name[T] total energy: ",ECC+ET3b+EHF)
       println("$main_name(T) correlation energy: ",ECC+ET3)
@@ -231,6 +231,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     end
     t1 = print_time(EC, t1,"CC",1)
   end
+  return EHF, EMp2, ECC, ET3
 end
 
 function main()
@@ -246,4 +247,4 @@ if abspath(PROGRAM_FILE) == @__FILE__
   main()
 end
 
-end #module
+end #module
\ No newline at end of file
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 539fcae..37cf8b5 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -15,9 +15,9 @@ export ECInfo, parse_orbstring, get_occvirt
   shiftt::Float64 = 0.2
   verbosity::Int = 2
   # cholesky threshold
-  choltol::Float64 = 1.e-6
+  choltol::Float64 = 1.e-4
   # amplitude decomposition threshold
-  ampsvdtol::Float64 = 1.e-3
+  ampsvdtol::Float64 = 1.e-2
   fd::FDump = FDump()
   ignore_error::Bool = false
   # subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general
diff --git a/test/h2o.jl b/test/h2o.jl
index 8df8b5d..c0df3fe 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -1,3 +1,9 @@
+if isfile(abspath(PROGRAM_FILE))
+  using .ElemCo
+else
+  using ElemCo
+end
+
 @testset "H2O Closed-Shell Test" begin
 epsilon    =   1.e-6
 EHF_test   = -75.6457645933
@@ -8,77 +14,94 @@ EDC_CCSDT_useT3_test = -0.330054209137
 EDC_CCSDT_test = -0.33024914396392
 
 EC = ECInfo()
-EC.fd = read_fcidump(joinpath(@__DIR__,"H2O.FCIDUMP"))
-# create scratch directory
-mkpath(EC.scr)
-EC.scr = mktempdir(EC.scr)
-norb = headvar(EC.fd, "NORB")
-nelec = headvar(EC.fd, "NELEC")
-occa = "-"
-occb = "-"
-EC.space['o'], EC.space['v'], EC.space['O'], EC.space['V'] = get_occvirt(EC, occa, occb, norb, nelec)
-EC.space[':'] = 1:headvar(EC.fd,"NORB")
+fcidump = joinpath(@__DIR__,"H2O.FCIDUMP")
 
-SP(sp::Char) = EC.space[sp]
+# EHF, EMP2, ECCSD, ET3 = ElemCo.ECdriver(EC, "ccsd(t)"; fcidump)
+# @test abs(EHF-EHF_test) < epsilon
+# @test abs(EMP2-EMP2_test) < epsilon
+# @test abs(ECCSD+ET3-ECCSD_T_test) < epsilon
 
-closed_shell = (EC.space['o'] == EC.space['O'] && !EC.fd.uhf)
+# EHF, EMP2, EDCSD = ElemCo.ECdriver(EC, "dcsd"; fcidump)
+# @test abs(EDCSD-EDCSD_test) < epsilon
+"""
+for DC-CCSDT that would not test useT3 and furthermore,
+the temp folder in scratch directory can not be deleted by the garbage collector...
+even though the content of the folder gets deleted...
+problem with scratch is in pkg mode and file mode
+"""
+EHF, EMP2, EDC_CCSDT = ElemCo.ECdriver(EC, "dc-ccsdt"; fcidump)
+@test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon
+# EC.fd = read_fcidump(joinpath(@__DIR__,"H2O.FCIDUMP"))
+# # create scratch directory
+# mkpath(EC.scr)
+# EC.scr = mktempdir(EC.scr)
+# norb = headvar(EC.fd, "NORB")
+# nelec = headvar(EC.fd, "NELEC")
+# occa = "-"
+# occb = "-"
+# EC.space['o'], EC.space['v'], EC.space['O'], EC.space['V'] = get_occvirt(EC, occa, occb, norb, nelec)
+# EC.space[':'] = 1:headvar(EC.fd,"NORB")
 
-addname=""
-if !closed_shell
-addname = "U"
-end
+# SP(sp::Char) = EC.space[sp]
 
-# calculate fock matrix 
-if closed_shell
-EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC)
-EC.fockb = EC.fock
-EC.ϵob = EC.ϵo
-EC.ϵvb = EC.ϵv
-else
-EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC,SCα)
-EC.fockb,EC.ϵob,EC.ϵvb = gen_fock(EC,SCβ)
-end
+# closed_shell = (EC.space['o'] == EC.space['O'] && !EC.fd.uhf)
 
-# calculate HF energy
-if closed_shell
-EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP('o')]) + EC.fd.int0
-else
-EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP('o')]) + sum(diag(integ1(EC.fd, SCβ))[SP('O')])) + EC.fd.int0
-end
-@test abs(EHF-EHF_test) < epsilon
+# addname=""
+# if !closed_shell
+# addname = "U"
+# end
 
-#calculate MP2
-EMp2, T2 = calc_MP2(EC)
-@test abs(EMp2-EMP2_test) < epsilon
+# # calculate fock matrix 
+# if closed_shell
+# EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC)
+# EC.fockb = EC.fock
+# EC.ϵob = EC.ϵo
+# EC.ϵvb = EC.ϵv
+# else
+# EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC,SCα)
+# EC.fockb,EC.ϵob,EC.ϵvb = gen_fock(EC,SCβ)
+# end
 
-#calculate DCSD
-ecmethod = ECMethod("dcsd")
-dc = (ecmethod.theory == "DC")
-T1 = zeros(0)
-if ecmethod.exclevel[1] == FullExc
-    T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-end
-EMp2, T2 = calc_MP2(EC)
-EDCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
-@test abs(EDCSD-EDCSD_test) < epsilon
+# # calculate HF energy
+# if closed_shell
+# EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP('o')]) + EC.fd.int0
+# else
+# EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP('o')]) + sum(diag(integ1(EC.fd, SCβ))[SP('O')])) + EC.fd.int0
+# end
+# # @test abs(EHF-EHF_test) < epsilon
 
-#calculate CCSD
-ecmethod = ECMethod("ccsd(t)")
-dc = (ecmethod.theory == "DC")
-T1 = zeros(0)
-if ecmethod.exclevel[1] == FullExc
-    T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-end
-ECCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
-ET3, ET3b = calc_pertT(EC, T1, T2, save_t3 = true)
-@test abs(ECCSD+ET3-ECCSD_T_test) < epsilon
+# #calculate MP2
+# EMp2, T2 = calc_MP2(EC)
+# # @test abs(EMp2-EMP2_test) < epsilon
 
-#calculate DC-CCSDT
-EC.choltol = 1.e-4
-EC.ampsvdtol = 1.e-2
-EDC_CCSDT, = CoupledCluster.calc_ccsdt(EC, T1, T2, true)
-@test abs(EDC_CCSDT-EDC_CCSDT_useT3_test) < epsilon
-EDC_CCSDT, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2)
-@test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon
+# # #calculate DCSD
+# ecmethod = ECMethod("dcsd")
+# dc = (ecmethod.theory == "DC")
+# T1 = zeros(0)
+# if ecmethod.exclevel[1] == FullExc
+#     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
+# end
+# EMp2, T2 = calc_MP2(EC)
+# EDCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
+# @test abs(EDCSD-EDCSD_test) < epsilon
+
+# #calculate CCSD
+# ecmethod = ECMethod("ccsd(t)")
+# dc = (ecmethod.theory == "DC")
+# T1 = zeros(0)
+# if ecmethod.exclevel[1] == FullExc
+#     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
+# end
+# ECCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
+# ET3, ET3b = calc_pertT(EC, T1, T2, save_t3 = true)
+# @test abs(ECCSD+ET3-ECCSD_T_test) < epsilon
+
+# #calculate DC-CCSDT
+# EC.choltol = 1.e-4
+# EC.ampsvdtol = 1.e-2
+# EDC_CCSDT, = CoupledCluster.calc_ccsdt(EC, T1, T2, true)
+# @test abs(EDC_CCSDT-EDC_CCSDT_useT3_test) < epsilon
+# EDC_CCSDT, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2)
+# @test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon
 
 end
diff --git a/test/runtests.jl b/test/runtests.jl
index 3102286..2ec155f 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -17,7 +17,7 @@ end
 @testset verbose = true "FCIDUMP Calculations" begin
 
 include("h2o.jl")
-include("h2o_st1.jl")
-include("h2o_cation.jl")
+# include("h2o_st1.jl")
+# include("h2o_cation.jl")
 
 end

From 80982dfa3af8b8b8fc234a53187c8e0e8a3d0aa1 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Fri, 2 Jun 2023 16:48:01 +0200
Subject: [PATCH 028/213] change scratch directory from home to proper scratch

---
 src/ecinfos.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 539fcae..1fd844e 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -7,7 +7,7 @@ export ECInfo, parse_orbstring, get_occvirt
 
 @with_kw mutable struct ECInfo
   # path to scratch directory
-  scr::String = "elemcojlscr"
+  scr::String = joinpath(tempdir(),"elemcojlscr")
   thr::Float64 = 1.e-10
   maxit::Int = 50
   shifts::Float64 = 0.15

From 89a64595c3a22740c0f12bd83ede6032a40ea942 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Fri, 2 Jun 2023 17:13:52 +0200
Subject: [PATCH 029/213] revert svd thresholds to defaults

---
 src/ecinfos.jl |  4 ++--
 test/h2o.jl    | 14 +++++++-------
 2 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 24574b8..0c0da47 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -15,9 +15,9 @@ export ECInfo, parse_orbstring, get_occvirt
   shiftt::Float64 = 0.2
   verbosity::Int = 2
   # cholesky threshold
-  choltol::Float64 = 1.e-4
+  choltol::Float64 = 1.e-6
   # amplitude decomposition threshold
-  ampsvdtol::Float64 = 1.e-2
+  ampsvdtol::Float64 = 1.e-4
   fd::FDump = FDump()
   ignore_error::Bool = false
   # subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general
diff --git a/test/h2o.jl b/test/h2o.jl
index c0df3fe..fc68dfe 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -13,16 +13,16 @@ EDCSD_test =  -0.328754956597
 EDC_CCSDT_useT3_test = -0.330054209137
 EDC_CCSDT_test = -0.33024914396392
 
-EC = ECInfo()
+EC = ECInfo(choltol = 1.e-4, ampsvdtol = 1.e-2)
 fcidump = joinpath(@__DIR__,"H2O.FCIDUMP")
 
-# EHF, EMP2, ECCSD, ET3 = ElemCo.ECdriver(EC, "ccsd(t)"; fcidump)
-# @test abs(EHF-EHF_test) < epsilon
-# @test abs(EMP2-EMP2_test) < epsilon
-# @test abs(ECCSD+ET3-ECCSD_T_test) < epsilon
+EHF, EMP2, ECCSD, ET3 = ElemCo.ECdriver(EC, "ccsd(t)"; fcidump)
+@test abs(EHF-EHF_test) < epsilon
+@test abs(EMP2-EMP2_test) < epsilon
+@test abs(ECCSD+ET3-ECCSD_T_test) < epsilon
 
-# EHF, EMP2, EDCSD = ElemCo.ECdriver(EC, "dcsd"; fcidump)
-# @test abs(EDCSD-EDCSD_test) < epsilon
+EHF, EMP2, EDCSD = ElemCo.ECdriver(EC, "dcsd"; fcidump)
+@test abs(EDCSD-EDCSD_test) < epsilon
 """
 for DC-CCSDT that would not test useT3 and furthermore,
 the temp folder in scratch directory can not be deleted by the garbage collector...

From db8086864bc593a62e791481d3e10f138f171f3d Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Fri, 2 Jun 2023 17:14:29 +0200
Subject: [PATCH 030/213] removed comment

---
 test/h2o.jl | 7 +------
 1 file changed, 1 insertion(+), 6 deletions(-)

diff --git a/test/h2o.jl b/test/h2o.jl
index fc68dfe..cc83f45 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -23,12 +23,7 @@ EHF, EMP2, ECCSD, ET3 = ElemCo.ECdriver(EC, "ccsd(t)"; fcidump)
 
 EHF, EMP2, EDCSD = ElemCo.ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
-"""
-for DC-CCSDT that would not test useT3 and furthermore,
-the temp folder in scratch directory can not be deleted by the garbage collector...
-even though the content of the folder gets deleted...
-problem with scratch is in pkg mode and file mode
-"""
+
 EHF, EMP2, EDC_CCSDT = ElemCo.ECdriver(EC, "dc-ccsdt"; fcidump)
 @test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon
 # EC.fd = read_fcidump(joinpath(@__DIR__,"H2O.FCIDUMP"))

From 549e43e2ac7ba55a4c4ac0737743a25996956ac0 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <thomas.schraivogel1@gmail.com>
Date: Sat, 3 Jun 2023 10:13:16 +0200
Subject: [PATCH 031/213] updated README with scratch information

---
 README.md | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/README.md b/README.md
index 632b62d..cae038c 100644
--- a/README.md
+++ b/README.md
@@ -24,7 +24,9 @@ Various options are available (use `-h` option for a list of `ElemCo.jl` options
 ./ElemCo.sh [@j "<options to send to julia>"] [-s <scratch dir>] [-m <method name>] [<fcidump file>]
 ```
 
-Default scratch dir is `./elemcojlscr` and default fcidump file is `FCIDUMP`.
+Default scratch dir path on Windows is the first environment variable found in the ordered list `TMP`, `TEMP`, `USERPROFILE`. 
+On all other other operating systems `TMPDIR`, `TMP`, `TEMP`, and `TEMPDIR`. If none of these are found, the path `/tmp` is used. 
+Default scratch folder name is `elemcojlscr`. Default fcidump file is `FCIDUMP`.
 
 ```
 Electron coil

From 304a5876df8276f1f224d6778cdcb868f15a8012 Mon Sep 17 00:00:00 2001
From: dnkats <d.kats@fkf.mpg.de>
Date: Sat, 3 Jun 2023 13:11:21 +0200
Subject: [PATCH 032/213] Update README.md

---
 README.md | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/README.md b/README.md
index cae038c..a39dccb 100644
--- a/README.md
+++ b/README.md
@@ -25,7 +25,7 @@ Various options are available (use `-h` option for a list of `ElemCo.jl` options
 ```
 
 Default scratch dir path on Windows is the first environment variable found in the ordered list `TMP`, `TEMP`, `USERPROFILE`. 
-On all other other operating systems `TMPDIR`, `TMP`, `TEMP`, and `TEMPDIR`. If none of these are found, the path `/tmp` is used. 
+On all other operating systems `TMPDIR`, `TMP`, `TEMP`, and `TEMPDIR`. If none of these are found, the path `/tmp` is used. 
 Default scratch folder name is `elemcojlscr`. Default fcidump file is `FCIDUMP`.
 
 ```

From e28d84595dac5fd8bb3ed8a5638bdbcead189591 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Sat, 3 Jun 2023 15:04:41 +0200
Subject: [PATCH 033/213] use ECdriver in tests

---
 test/h2o.jl      | 77 ++++--------------------------------------------
 test/h2o_st1.jl  | 70 ++++---------------------------------------
 test/runtests.jl |  4 +--
 3 files changed, 13 insertions(+), 138 deletions(-)

diff --git a/test/h2o.jl b/test/h2o.jl
index cc83f45..fc579d0 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -13,9 +13,9 @@ EDCSD_test =  -0.328754956597
 EDC_CCSDT_useT3_test = -0.330054209137
 EDC_CCSDT_test = -0.33024914396392
 
-EC = ECInfo(choltol = 1.e-4, ampsvdtol = 1.e-2)
 fcidump = joinpath(@__DIR__,"H2O.FCIDUMP")
 
+EC = ECInfo()
 EHF, EMP2, ECCSD, ET3 = ElemCo.ECdriver(EC, "ccsd(t)"; fcidump)
 @test abs(EHF-EHF_test) < epsilon
 @test abs(EMP2-EMP2_test) < epsilon
@@ -24,79 +24,12 @@ EHF, EMP2, ECCSD, ET3 = ElemCo.ECdriver(EC, "ccsd(t)"; fcidump)
 EHF, EMP2, EDCSD = ElemCo.ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
+EC = ECInfo(choltol = 1.e-4, ampsvdtol = 1.e-2)
 EHF, EMP2, EDC_CCSDT = ElemCo.ECdriver(EC, "dc-ccsdt"; fcidump)
 @test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon
-# EC.fd = read_fcidump(joinpath(@__DIR__,"H2O.FCIDUMP"))
-# # create scratch directory
-# mkpath(EC.scr)
-# EC.scr = mktempdir(EC.scr)
-# norb = headvar(EC.fd, "NORB")
-# nelec = headvar(EC.fd, "NELEC")
-# occa = "-"
-# occb = "-"
-# EC.space['o'], EC.space['v'], EC.space['O'], EC.space['V'] = get_occvirt(EC, occa, occb, norb, nelec)
-# EC.space[':'] = 1:headvar(EC.fd,"NORB")
-
-# SP(sp::Char) = EC.space[sp]
-
-# closed_shell = (EC.space['o'] == EC.space['O'] && !EC.fd.uhf)
-
-# addname=""
-# if !closed_shell
-# addname = "U"
-# end
-
-# # calculate fock matrix 
-# if closed_shell
-# EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC)
-# EC.fockb = EC.fock
-# EC.ϵob = EC.ϵo
-# EC.ϵvb = EC.ϵv
-# else
-# EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC,SCα)
-# EC.fockb,EC.ϵob,EC.ϵvb = gen_fock(EC,SCβ)
-# end
 
-# # calculate HF energy
-# if closed_shell
-# EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP('o')]) + EC.fd.int0
-# else
-# EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP('o')]) + sum(diag(integ1(EC.fd, SCβ))[SP('O')])) + EC.fd.int0
-# end
-# # @test abs(EHF-EHF_test) < epsilon
-
-# #calculate MP2
-# EMp2, T2 = calc_MP2(EC)
-# # @test abs(EMp2-EMP2_test) < epsilon
-
-# # #calculate DCSD
-# ecmethod = ECMethod("dcsd")
-# dc = (ecmethod.theory == "DC")
-# T1 = zeros(0)
-# if ecmethod.exclevel[1] == FullExc
-#     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-# end
-# EMp2, T2 = calc_MP2(EC)
-# EDCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
-# @test abs(EDCSD-EDCSD_test) < epsilon
-
-# #calculate CCSD
-# ecmethod = ECMethod("ccsd(t)")
-# dc = (ecmethod.theory == "DC")
-# T1 = zeros(0)
-# if ecmethod.exclevel[1] == FullExc
-#     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-# end
-# ECCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
-# ET3, ET3b = calc_pertT(EC, T1, T2, save_t3 = true)
-# @test abs(ECCSD+ET3-ECCSD_T_test) < epsilon
-
-# #calculate DC-CCSDT
-# EC.choltol = 1.e-4
-# EC.ampsvdtol = 1.e-2
-# EDC_CCSDT, = CoupledCluster.calc_ccsdt(EC, T1, T2, true)
-# @test abs(EDC_CCSDT-EDC_CCSDT_useT3_test) < epsilon
-# EDC_CCSDT, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2)
-# @test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon
+EC = ECInfo(choltol = 1.e-4, ampsvdtol = 1.e-2, calc_t3_for_decomposition = true)
+EHF, EMP2, EDC_CCSDT = ElemCo.ECdriver(EC, "dc-ccsdt"; fcidump)
+@test abs(EDC_CCSDT-EDC_CCSDT_useT3_test) < epsilon
 
 end
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index 757a051..0146e30 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -1,77 +1,19 @@
 @testset "H2O Closed-Shell ST Test" begin
 epsilon    =   1.e-6
 EHF_test   = -76.298014304953
-EMp2_test  =  -0.069545740864
+EMP2_test  =  -0.069545740864
 ECCSD_test =  -0.082041632192
 EDCSD_test =  -0.082498102641
 
-EC = ECInfo()
-EC.fd = read_fcidump(joinpath(@__DIR__,"H2O_ST1.FCIDUMP"))
-# create scratch directory
-mkpath(EC.scr)
-EC.scr = mktempdir(EC.scr)
-norb = headvar(EC.fd, "NORB")
-nelec = headvar(EC.fd, "NELEC")
-occa = "-"
-occb = "-"
-EC.space['o'], EC.space['v'], EC.space['O'], EC.space['V'] = get_occvirt(EC, occa, occb, norb, nelec)
-EC.space[':'] = 1:headvar(EC.fd,"NORB")
-
-SP(sp::Char) = EC.space[sp]
-
-closed_shell = (EC.space['o'] == EC.space['O'] && !EC.fd.uhf)
-
-addname=""
-if !closed_shell
-addname = "U"
-end
-
-# calculate fock matrix 
-if closed_shell
-EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC)
-EC.fockb = EC.fock
-EC.ϵob = EC.ϵo
-EC.ϵvb = EC.ϵv
-else
-EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC,SCα)
-EC.fockb,EC.ϵob,EC.ϵvb = gen_fock(EC,SCβ)
-end
+fcidump = joinpath(@__DIR__,"H2O_ST1.FCIDUMP")
 
-# calculate HF energy
-if closed_shell
-EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP('o')]) + EC.fd.int0
-else
-EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP('o')]) + sum(diag(integ1(EC.fd, SCβ))[SP('O')])) + EC.fd.int0
-end
-# println("EHF: ", EHF)
-# println("EHF_test: ", EHF_test)
+EC = ECInfo()
+EHF, EMP2, ECCSD = ElemCo.ECdriver(EC, "ccsd"; fcidump)
 @test abs(EHF-EHF_test) < epsilon
-
-#calculate MP2
-EMp2,T2 = calc_MP2(EC)
-# println("EMp2: ", EMp2)
-# println("EMp2_test: ", EMp2_test)
-@test abs(EMp2-EMp2_test) < epsilon
-
-#calculate CCSD
-ecmethod = ECMethod("ccsd")
-dc = (ecmethod.theory == "DC")
-T1 = zeros(0)
-if ecmethod.exclevel[1] == FullExc
-    T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-end
-ECCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
+@test abs(EMP2-EMP2_test) < epsilon
 @test abs(ECCSD-ECCSD_test) < epsilon
 
-#calculate DCSD
-ecmethod = ECMethod("dcsd")
-dc = (ecmethod.theory == "DC")
-T1 = zeros(0)
-if ecmethod.exclevel[1] == FullExc
-    T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-end
-EMp2, T2 = calc_MP2(EC)
-EDCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
+EHF, EMP2, EDCSD = ElemCo.ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
 end
diff --git a/test/runtests.jl b/test/runtests.jl
index 2ec155f..3102286 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -17,7 +17,7 @@ end
 @testset verbose = true "FCIDUMP Calculations" begin
 
 include("h2o.jl")
-# include("h2o_st1.jl")
-# include("h2o_cation.jl")
+include("h2o_st1.jl")
+include("h2o_cation.jl")
 
 end

From f41bb10c1935fbbfacce1a8a1d3810d81fb2f67c Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Sat, 3 Jun 2023 15:11:30 +0200
Subject: [PATCH 034/213] changed to previous default

---
 src/ecinfos.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 0c0da47..1fd844e 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -17,7 +17,7 @@ export ECInfo, parse_orbstring, get_occvirt
   # cholesky threshold
   choltol::Float64 = 1.e-6
   # amplitude decomposition threshold
-  ampsvdtol::Float64 = 1.e-4
+  ampsvdtol::Float64 = 1.e-3
   fd::FDump = FDump()
   ignore_error::Bool = false
   # subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general

From e7dfdbe2e0890fb1c641ee2052d7aa5b4eec8f88 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Sat, 3 Jun 2023 15:32:31 +0200
Subject: [PATCH 035/213] removed global variables in ECdriver and enabled
 multiple method run again

---
 src/ElemCo.jl | 16 +++++++++++-----
 1 file changed, 11 insertions(+), 5 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 0c878e7..5f370b8 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -184,9 +184,9 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     # at the moment we always calculate MP2 first
     # calculate MP2
     if closed_shell_method
-      global EMp2, T2 = calc_MP2(EC)
+      EMp2, T2 = calc_MP2(EC)
     else
-      global EMp2, T2a, T2b, T2ab = calc_UMP2(EC)
+      EMp2, T2a, T2b, T2ab = calc_UMP2(EC)
     end
     println(add2name*"MP2 correlation energy: ",EMp2)
     println(add2name*"MP2 total energy: ",EMp2+EHF)
@@ -205,14 +205,14 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     if ecmethod.exclevel[4] != NoExc
       error("no quadruples implemented yet...")
     end
-    global ECC, T1, T2 = calc_cc(EC, T1, T2, dc)
+    ECC, T1, T2 = calc_cc(EC, T1, T2, dc)
     main_name = method_name(T1,dc)
     println("$main_name correlation energy: ",ECC)
     println("$main_name total energy: ",ECC+EHF)
     if ecmethod.exclevel[3] != NoExc
       do_full_t3 = (ecmethod.exclevel[3] == FullExc || ecmethod.exclevel[3] == PertExcIter)
       save_pert_t3 = do_full_t3 && EC.calc_t3_for_decomposition
-      global ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = save_pert_t3)
+      ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = save_pert_t3)
       println()
       println("$main_name[T] total energy: ",ECC+ET3b+EHF)
       println("$main_name(T) correlation energy: ",ECC+ET3)
@@ -230,8 +230,14 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
       end 
     end
     t1 = print_time(EC, t1,"CC",1)
+    if length(method_names) == 1
+      if ecmethod.exclevel[3] != NoExc
+        return EHF, EMp2, ECC, ET3
+      else
+        return EHF, EMp2, ECC
+      end
+    end
   end
-  return EHF, EMp2, ECC, ET3
 end
 
 function main()

From 34192c5fdaea4a441dde6829b916627a15e2fe6e Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Sat, 3 Jun 2023 15:45:18 +0200
Subject: [PATCH 036/213] better import of ECdriver

---
 test/h2o.jl      | 18 +++++++++---------
 test/runtests.jl | 19 ++++++++++---------
 2 files changed, 19 insertions(+), 18 deletions(-)

diff --git a/test/h2o.jl b/test/h2o.jl
index fc579d0..b78ecb9 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -1,8 +1,8 @@
-if isfile(abspath(PROGRAM_FILE))
-  using .ElemCo
-else
-  using ElemCo
-end
+# if isfile(abspath(PROGRAM_FILE))
+#   using .ElemCo
+# else
+#   using ElemCo
+# end
 
 @testset "H2O Closed-Shell Test" begin
 epsilon    =   1.e-6
@@ -16,20 +16,20 @@ EDC_CCSDT_test = -0.33024914396392
 fcidump = joinpath(@__DIR__,"H2O.FCIDUMP")
 
 EC = ECInfo()
-EHF, EMP2, ECCSD, ET3 = ElemCo.ECdriver(EC, "ccsd(t)"; fcidump)
+EHF, EMP2, ECCSD, ET3 = ECdriver(EC, "ccsd(t)"; fcidump)
 @test abs(EHF-EHF_test) < epsilon
 @test abs(EMP2-EMP2_test) < epsilon
 @test abs(ECCSD+ET3-ECCSD_T_test) < epsilon
 
-EHF, EMP2, EDCSD = ElemCo.ECdriver(EC, "dcsd"; fcidump)
+EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
 EC = ECInfo(choltol = 1.e-4, ampsvdtol = 1.e-2)
-EHF, EMP2, EDC_CCSDT = ElemCo.ECdriver(EC, "dc-ccsdt"; fcidump)
+EHF, EMP2, EDC_CCSDT = ECdriver(EC, "dc-ccsdt"; fcidump)
 @test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon
 
 EC = ECInfo(choltol = 1.e-4, ampsvdtol = 1.e-2, calc_t3_for_decomposition = true)
-EHF, EMP2, EDC_CCSDT = ElemCo.ECdriver(EC, "dc-ccsdt"; fcidump)
+EHF, EMP2, EDC_CCSDT = ECdriver(EC, "dc-ccsdt"; fcidump)
 @test abs(EDC_CCSDT-EDC_CCSDT_useT3_test) < epsilon
 
 end
diff --git a/test/runtests.jl b/test/runtests.jl
index 3102286..2e2bff8 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -3,15 +3,16 @@ using Test
 using LinearAlgebra
 
 try
-EC = ECInfo()
-catch 
-using ElemCo.Utils
-using ElemCo.ECInfos
-using ElemCo.ECMethods
-using ElemCo.TensorTools
-using ElemCo.Focks
-using ElemCo.CoupledCluster
-using ElemCo.FciDump
+  EC = ECInfo()
+catch
+  import ElemCo: ECdriver
+  using ElemCo.Utils
+  using ElemCo.ECInfos
+  using ElemCo.ECMethods
+  using ElemCo.TensorTools
+  using ElemCo.Focks
+  using ElemCo.CoupledCluster
+  using ElemCo.FciDump
 end
 
 @testset verbose = true "FCIDUMP Calculations" begin

From 61756c39063d890cf4bf3fcefdbb821b704621d2 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Sat, 3 Jun 2023 15:46:57 +0200
Subject: [PATCH 037/213] prettier

---
 test/h2o.jl | 6 ------
 1 file changed, 6 deletions(-)

diff --git a/test/h2o.jl b/test/h2o.jl
index b78ecb9..8138040 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -1,9 +1,3 @@
-# if isfile(abspath(PROGRAM_FILE))
-#   using .ElemCo
-# else
-#   using ElemCo
-# end
-
 @testset "H2O Closed-Shell Test" begin
 epsilon    =   1.e-6
 EHF_test   = -75.6457645933

From abcf58b03b372483bd3f4e36cdd841edd216f83b Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 26 Jun 2023 09:47:42 +0200
Subject: [PATCH 038/213] Store fcidump

---
 src/ElemCo.jl      |   1 +
 src/dfdump.jl      |  37 ++++-----
 src/dfhf.jl        |  18 +----
 src/dump.jl        | 194 ++++++++++++++++++++++++++++++++++++++++++++-
 src/tensortools.jl |  19 ++++-
 test/df_hf.jl      |  46 +++++++++++
 test/h2o_st1.jl    |   4 +-
 test/runtests.jl   |   1 +
 8 files changed, 279 insertions(+), 41 deletions(-)
 create mode 100644 test/df_hf.jl

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 5f370b8..816a3f0 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -21,6 +21,7 @@ include("cc.jl")
 include("integrals.jl")
 include("msystem.jl")
 include("dfhf.jl")
+include("dfdump.jl")
 
 try
   using MKL
diff --git a/src/dfdump.jl b/src/dfdump.jl
index bf6c437..42614e9 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -4,6 +4,7 @@ using ..ElemCo.ECInfos
 using ..ElemCo.ECInts
 using ..ElemCo.MSystem
 using ..ElemCo.FciDump
+using ..ElemCo.TensorTools
 
 export dfdump
 
@@ -16,42 +17,38 @@ function generate_basis(ms::MSys)
   return bao,bfit
 end
 
-function generate_integrals(ms::MSys, EC::ECInfo, cMO)
+function generate_integrals(ms::MSys, EC::ECInfo, fdump::FDump, cMO)
+  @assert !fdump.uhf # TODO: uhf
   bao,bfit = generate_basis(ms)
   hAO = kinetic(bao) + nuclear(bao)
-  hMO = cMO' * hAO * cMO
+  fdump.int1 = cMO' * hAO * cMO
 
   PQ = ERI_2e2c(bfit)
-  CPQ=cholesky(PQ, RowMaximum(), check = false, tol = EC.choltol)
-  if CPQ.rank < size(PQ,1)
-    redund = size(PQ,1) - CPQ.rank
-    println("$redund DF vectors removed using Cholesky decomposition")
-  end
-  # (P|Q)^-1 = (P|Q)^-1 L ((P|Q)^-1 L)† = M M†
-  # (P|Q) = L L†
-  # LL† M = L
-  Lp=CPQ.L[invperm(CPQ.p),1:CPQ.rank]
-  M = CPQ \ Lp
-  CPQ = nothing
-  Lp = nothing
+  M = sqrtinvchol(PQ, tol = EC.choltol, verbose = true)
   μνP = ERI_2e3c(bao,bfit)
   @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L]
   μνP = nothing
   M = nothing
   @tensoropt pqL[p,q,L] := cMO[μ,p] * μνL[μ,ν,L] * cMO[ν,q]
   μνL = nothing
+  @assert fdump.triang # store only upper triangle
   # <pr|qs> = sum_L pqL[p,q,L] * pqL[r,s,L]
-  prqs = zeros(size(cMO,1),size(cMO,1),(size(cMO,1)+1)*size(cMO,1)÷2)
+  fdump.int2 = zeros(size(cMO,1),size(cMO,1),(size(cMO,1)+1)*size(cMO,1)÷2)
   for s = 1:size(pqL,1), q = 1:s # only upper triangle
     I = uppertriangular(q,s)
-    @tensoropt prqs[:,:,I][p,r] = pqL[:,q,:][p,L] * pqL[:,s,:][r,L]
+    @tensoropt fdump.int2[:,:,I][p,r] = pqL[:,q,:][p,L] * pqL[:,s,:][r,L]
   end
-  Enuc = nuclear_repulsion(ms)
+  fdump.int0 = nuclear_repulsion(ms)
 end
 
-""" generate fcidump using df integrals """
-function dfdump(ms::MSys, EC::ECInfo, cMO)
-
+""" generate fcidump using df integrals and store in dumpfile """
+function dfdump(ms::MSys, EC::ECInfo, cMO, dumpfile = "FCIDUMP")
+  println("generating fcidump $dumpfile")
+  nelec = guess_nelec(ms)
+  fdump = FDump(size(cMO,2), nelec)
+  generate_integrals(ms, EC, fdump, cMO)
+  println("writing fcidump $dumpfile")
+  write_fcidump(fdump, dumpfile, -1.0)  
 end
 
 end
\ No newline at end of file
diff --git a/src/dfhf.jl b/src/dfhf.jl
index 79b91f3..b9d0b6e 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -84,20 +84,7 @@ function generate_integrals(ms::MSys, EC::ECInfo; save3idx = true)
   save(EC,"sao",overlap(bao))
   save(EC,"hsmall",kinetic(bao) + nuclear(bao))
   PQ = ERI_2e2c(bfit)
-  CPQ=cholesky(PQ, RowMaximum(), check = false, tol = EC.choltol)
-  # (P|Q)^-1 = (P|Q)^-1 L ((P|Q)^-1 L)† = M M†
-  # (P|Q) = L L†
-  # L† M = I (for low-rank: least-square fit using QR) 
-  if CPQ.rank < size(PQ,1)
-    redund = size(PQ,1) - CPQ.rank
-    println("$redund DF vectors removed using Cholesky decomposition")
-    Umat = CPQ.U[1:CPQ.rank,:]
-  else
-    Umat = CPQ.U
-  end
-  M = (Umat \ Matrix(I,CPQ.rank,CPQ.rank))[invperm(CPQ.p),:]
-  CPQ = nothing
-  Umat = nothing
+  M = sqrtinvchol(PQ, tol = EC.choltol, verbose = true)
   if save3idx
     pqP = ERI_2e3c(bao,bfit)
     @tensoropt pqL[p,q,L] := pqP[p,q,P] * M[P,L]
@@ -153,6 +140,7 @@ function guess_orb(ms::MSys, EC::ECInfo, guess::GuessType)
 end
 
 function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
+  println("DF-HF")
   diis = Diis(EC.scr)
   thren = sqrt(EC.thr)*0.1
   Enuc = generate_integrals(ms, EC; save3idx=!direct)
@@ -164,6 +152,7 @@ function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
   hsmall = load(EC,"hsmall")
   sao = load(EC,"sao")
   SP = EC.space
+  EHF = 0.0
   previousEHF = 0.0
   println("Iter     Energy      DE          Res         Time")
   t0 = time_ns()
@@ -193,6 +182,7 @@ function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
     ϵ,cMO = eigen(Hermitian(fock),Hermitian(sao))
     # display(ϵ)
   end
+  println("DF-HF energy: ", EHF)
   return ϵ, cMO
 end
 
diff --git a/src/dump.jl b/src/dump.jl
index 31a0517..620fa73 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -9,13 +9,17 @@ module FciDump
 # using LinearAlgebra
 # using NPZ
 using Parameters
+using Printf
 using ..ElemCo.MNPY
 
-export FDump, read_fcidump, headvar, SpinCase, SCα, SCβ, SCαβ, integ1, integ2, uppertriangular
+export FDump, read_fcidump, write_fcidump, headvar, SpinCase, SCα, SCβ, SCαβ, integ1, integ2, uppertriangular
 
 # optional variables which won't be written if =0
 const FDUMP_OPTIONAL=["IUHF", "ST", "III"]
 
+"""prefered order of keys in fcidump header (optional keys are not included)"""
+const FDUMP_KEYS=["NORB", "NELEC", "MS2", "ISYM", "ORBSYM" ]
+
 """
 molecular integrals 
 
@@ -42,6 +46,25 @@ FDump(int2::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict) = FDum
 """spin-polarized fcidump"""
 FDump(int2aa::Array{Float64},int2bb::Array{Float64},int2ab::Array{Float64},int1a::Array{Float64},int1b::Array{Float64},int0::Float64,head::Dict) = FDump([],int2aa,int2bb,int2ab,[],int1a,int1b,int0,head)
 
+"""create a new FDump object"""
+function FDump(norb,nelec;ms2=0,isym=1,orbsym=[],uhf=false,simtra=false,triang=true)
+  fd = FDump()
+  fd.head["NORB"] = [norb]
+  fd.head["NELEC"] = [nelec]
+  fd.head["MS2"] = [ms2]
+  fd.head["ISYM"] = [isym]
+  if isempty(orbsym)
+    fd.head["ORBSYM"] = ones(Int,norb)
+  else
+    fd.head["ORBSYM"] = orbsym
+  end
+  fd.head["IUHF"] = uhf ? [1] : [0]
+  fd.head["ST"] = simtra ? [1] : [0]
+  fd.triang = triang
+  fd.uhf = uhf
+  return fd
+end
+
 @enum SpinCase SCα SCβ SCαβ
 
 """return 1-e⁻ integrals """
@@ -362,4 +385,173 @@ function mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString)
   return mnpymmap(file)
 end
 
+function write_fcidump(fd::FDump, fcidump::String, tol=1e-12)
+  fdf = open(fcidump,"w")
+  write_header(fd,fdf)
+  write_integrals(fd,fdf,tol)
+  close(fdf)
+end
+
+function write_header(fd::FDump, fdf)
+  println(fdf, "&FCI")
+  for key in FDUMP_KEYS
+    val = headvar(fd, key)
+    if !isnothing(val)
+      println(fdf, " ", key, "=", join(val, ","), ",")
+    end
+  end
+  for (key,val) in fd.head
+    if key in FDUMP_KEYS
+      continue
+    end
+    if key in FDUMP_OPTIONAL && val[1] == 0
+      continue
+    end
+    println(fdf, " ", key, "=", join(val, ","), ",")
+  end
+  println(fdf, "/")
+end
+
+function print_int_value(fdf, integ, i1, i2, i3, i4)
+  @printf(fdf, "%23.15e %3i %3i %3i %3i\n", integ, i1, i2, i3, i4)
+end
+
+function write_integrals(fd::FDump, fdf, tol)
+  simtra = (headvar(fd, "ST") > 0)
+  if !fd.uhf
+    write_integrals2(fd.int2, fdf, tol, fd.triang, simtra)
+    write_integrals1(fd.int1, fdf, tol, simtra)
+  else
+    write_integrals2(fd.int2aa, fdf, tol, fd.triang, simtra)
+    print_int_value(fdf,0.0,0,0,0,0)
+    write_integrals2(fd.int2bb, fdf, tol, fd.triang, simtra)
+    print_int_value(fdf,0.0,0,0,0,0)
+    write_integrals2ab(fd.int2ab, fdf, tol, simtra)
+    print_int_value(fdf,0.0,0,0,0,0)
+    write_integrals1(fd.int1a, fdf, tol, simtra)
+    print_int_value(fdf,0.0,0,0,0,0)
+    write_integrals1(fd.int1b, fdf, tol, simtra)
+    print_int_value(fdf,0.0,0,0,0,0)
+  end
+  print_int_value(fdf,fd.int0,0,0,0,0)
+end
+
+function write_integrals2(int2, fdf, tol, triang, simtra)
+  norb = size(int2,1)
+  if triang
+    inds = (p,q,r,s) -> CartesianIndex(p,q,uppertriangular(r,s))
+    indslow = (p,q,r,s) -> CartesianIndex(q,p,uppertriangular(s,r))
+  else
+    inds = (p,q,r,s) -> CartesianIndex(p,q,r,s)
+    indslow = (p,q,r,s) -> CartesianIndex(p,q,r,s)
+  end
+  if simtra
+    for p = 1:norb
+      for q = 1:norb
+        for r = 1:p-1
+          # lower triangle (q>s)
+          for s = 1:q-1
+            val = int2[indslow(p,r,q,s)]
+            if abs(val) > tol
+              print_int_value(fdf,val,p,q,r,s)
+            end
+          end
+          # upper triangle (q<=s)
+          for s = q:norb
+            val = int2[inds(p,r,q,s)]
+            if abs(val) > tol
+              print_int_value(fdf,val,p,q,r,s)
+            end
+          end
+        end
+        # r==p case
+        r = p
+        for s = 1:q
+          val = int2[indslow(p,r,q,s)]
+          if abs(val) > tol
+            print_int_value(fdf,val,p,q,r,s)
+          end
+        end
+      end
+    end
+  else
+    # normal case
+    for p in 1:norb
+      for q in 1:p
+        for r in 1:p
+          for s in 1:r
+            if r*(r-1)/2+s <= p*(p-1)/2+q
+              if s < q 
+                # lower triangle
+                val = int2[indslow(p,r,q,s)]
+              else
+                # upper triangle
+                val = int2[inds(p,r,q,s)]
+              end
+              if abs(val) > tol
+                print_int_value(fdf,val,p,q,r,s)
+              end
+            end
+          end
+        end
+      end
+    end
+  end
+end
+function write_integrals2ab(int2, fdf, tol, simtra)
+  norb = size(int2,1)
+  if simtra
+    for p = 1:norb
+      for q = 1:norb
+        for r = 1:norb
+          for s = 1:norb
+            val = int2[p,r,q,s]
+            if abs(val) > tol
+              print_int_value(fdf,val,p,q,r,s)
+            end
+          end
+        end
+      end
+    end
+  else
+    # normal αβ case
+    for p in 1:norb
+      for q in 1:p
+        for r in 1:norb
+          for s in 1:r
+            val = int2[p,r,q,s]
+            if abs(val) > tol
+              print_int_value(fdf,val,p,q,r,s)
+            end
+          end
+        end
+      end
+    end
+  end
+end
+
+function write_integrals1(int1, fdf, tol, simtra)
+  norb = size(int1,1)
+  if simtra
+    for p = 1:norb
+      for q = 1:norb
+        val = int1[p,q]
+        if abs(val) > tol
+          print_int_value(fdf,val,p,q,0,0)
+        end
+      end
+    end
+  else
+    # normal case
+    for p = 1:norb
+      for q = 1:p
+        val = int1[p,q]
+        if abs(val) > tol
+          print_int_value(fdf,val,p,q,0,0)
+        end
+      end
+    end
+  end
+end
+
 end #module
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 544edce..4a83999 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -7,7 +7,7 @@ using ..ElemCo.ECInfos
 using ..ElemCo.FciDump
 using ..ElemCo.MyIO
 
-export save, load, mmap, newmmap, closemmap, ints1, ints2, invchol
+export save, load, mmap, newmmap, closemmap, ints1, ints2, sqrtinvchol, invchol
 
 function save(EC::ECInfo, fname::String, a::AbstractArray)
   miosave(joinpath(EC.scr, fname*".bin"), a)
@@ -120,12 +120,13 @@ function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
   end
 end
 
-""" return (pseudo)inverse of a hermitian matrix using cholesky decomposition 
+""" return NON-SYMMETRIC (pseudo)sqrt-inverse of a hermitian matrix using cholesky decomposition 
     A^-1 = A^-1 L (A^-1 L)† = M M†
     with A = L L†
     by solving the equation L† M = I (for low-rank: using QR decomposition) 
+    returns M
 """
-function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
+function sqrtinvchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   CA = cholesky(A, RowMaximum(), check = false, tol = tol)
   if CA.rank < size(A,1)
     if verbose
@@ -136,8 +137,18 @@ function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   else
     Umat = CA.U
   end
-  M = (Umat \ Matrix(I,CA.rank,CA.rank))[invperm(CA.p),:]
+  return (Umat \ Matrix(I,CA.rank,CA.rank))[invperm(CA.p),:]
+end
+
+""" return (pseudo)inverse of a hermitian matrix using cholesky decomposition 
+    A^-1 = A^-1 L (A^-1 L)† = M M†
+    with A = L L†
+    by solving the equation L† M = I (for low-rank: using QR decomposition) 
+"""
+function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
+  M = sqrtinvchol(A, tol = tol, verbose = verbose)
   return M * M'
 end
 
+
 end #module
diff --git a/test/df_hf.jl b/test/df_hf.jl
new file mode 100644
index 0000000..647fae5
--- /dev/null
+++ b/test/df_hf.jl
@@ -0,0 +1,46 @@
+@testset "DF-HF Closed-Shell Test" begin
+epsilon    =   1.e-6
+EHF_test   = -76.02253606201079
+EMP2_test  =  -0.20694998731941067
+EDCSD_test =  -0.22117576578925288
+
+using ElemCo.MSystem
+using ElemCo.DFHF
+using ElemCo.DfDump
+
+xyz="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+
+ms = MSys(xyz,basis)
+
+nelec = guess_nelec(ms)
+norb = guess_norb(ms) 
+occa = "-"*string(nelec÷2)
+occb = "-"
+EC = ECInfo()
+mkpath(EC.scr)
+EC.scr = mktempdir(EC.scr)
+SP = EC.space
+SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec)
+SP[':'] = 1:norb
+
+ϵ,cMO = dfhf(ms,EC,direct=true)
+
+fcidump = "DF_HF_TEST.FCIDUMP"
+dfdump(ms,EC,cMO,fcidump)
+
+EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
+@test abs(EHF-EHF_test) < epsilon
+@test abs(EMP2-EMP2_test) < epsilon
+@test abs(EDCSD-EDCSD_test) < epsilon
+
+rm(fcidump)
+
+end
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index 0146e30..8d03c8c 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -8,12 +8,12 @@ EDCSD_test =  -0.082498102641
 fcidump = joinpath(@__DIR__,"H2O_ST1.FCIDUMP")
 
 EC = ECInfo()
-EHF, EMP2, ECCSD = ElemCo.ECdriver(EC, "ccsd"; fcidump)
+EHF, EMP2, ECCSD = ECdriver(EC, "ccsd"; fcidump)
 @test abs(EHF-EHF_test) < epsilon
 @test abs(EMP2-EMP2_test) < epsilon
 @test abs(ECCSD-ECCSD_test) < epsilon
 
-EHF, EMP2, EDCSD = ElemCo.ECdriver(EC, "dcsd"; fcidump)
+EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
 end
diff --git a/test/runtests.jl b/test/runtests.jl
index 2e2bff8..3108231 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -20,5 +20,6 @@ end
 include("h2o.jl")
 include("h2o_st1.jl")
 include("h2o_cation.jl")
+include("df_hf.jl")
 
 end

From a71d7bcfeded60375ebc2f37228d0b486216f7c1 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Sun, 2 Jul 2023 19:31:40 +0200
Subject: [PATCH 039/213] Put all options to struct Options

---
 src/ElemCo.jl  | 10 ++++----
 src/cc.jl      | 64 +++++++++++++++++++++++++-------------------------
 src/dfdump.jl  |  2 +-
 src/dfhf.jl    |  8 +++----
 src/ecinfos.jl | 18 ++++----------
 src/options.jl | 41 ++++++++++++++++++++++++++++++++
 test/h2o.jl    |  6 +++--
 7 files changed, 91 insertions(+), 58 deletions(-)
 create mode 100644 src/options.jl

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 816a3f0..b7b9c89 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -90,9 +90,9 @@ function parse_commandline(EC::ECInfo)
   EC.scr = args["scratch"]
   EC.verbosity = args["verbosity"]
   EC.ignore_error = args["force"]
-  EC.choltol = args["choltol"]
-  EC.ampsvdtol = args["amptol"]
-  EC.calc_t3_for_decomposition = args["save_t3"]
+  EC.options.chol.thr = args["choltol"]
+  EC.options.cc.ampsvdtol = args["amptol"]
+  EC.options.cc.calc_t3_for_decomposition = args["save_t3"]
   fcidump_file = args["arg1"]
   method = args["method"]
   occa = args["occa"]
@@ -212,7 +212,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     println("$main_name total energy: ",ECC+EHF)
     if ecmethod.exclevel[3] != NoExc
       do_full_t3 = (ecmethod.exclevel[3] == FullExc || ecmethod.exclevel[3] == PertExcIter)
-      save_pert_t3 = do_full_t3 && EC.calc_t3_for_decomposition
+      save_pert_t3 = do_full_t3 && EC.options.cc.calc_t3_for_decomposition
       ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = save_pert_t3)
       println()
       println("$main_name[T] total energy: ",ECC+ET3b+EHF)
@@ -220,7 +220,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
       println("$main_name(T) total energy: ",ECC+ET3+EHF)
       if do_full_t3
         cc3 = (ecmethod.exclevel[3] == PertExcIter)
-        ECC, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2, EC.calc_t3_for_decomposition, cc3)
+        ECC, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2, EC.options.cc.calc_t3_for_decomposition, cc3)
         if cc3
           main_name = "CC3"
         else
diff --git a/src/cc.jl b/src/cc.jl
index 363291a..61f16f9 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -34,7 +34,7 @@ function update_singles(R1, ϵo, ϵv, shift)
 end
 
 function update_singles(EC::ECInfo, R1; spincase::SpinCase=SCα, use_shift=true)
-  shift = use_shift ? EC.shifts : 0.0
+  shift = use_shift ? EC.options.cc.shifts : 0.0
   if spincase == SCα
     return update_singles(R1, EC.ϵo, EC.ϵv, shift)
   else
@@ -55,7 +55,7 @@ function update_doubles(R2, ϵo1, ϵv1, ϵo2, ϵv2, shift, antisymmetrize=false)
 end
 
 function update_doubles(EC::ECInfo, R2; spincase::SpinCase=SCα, antisymmetrize=false, use_shift=true)
-  shift = use_shift ? EC.shiftp : 0.0
+  shift = use_shift ? EC.options.cc.shiftp : 0.0
   if spincase == SCα
     return update_doubles(R2, EC.ϵo, EC.ϵv, EC.ϵo, EC.ϵv, shift, antisymmetrize)
   elseif spincase == SCβ
@@ -158,7 +158,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   SP = EC.space
   mixed = (o1 != o2)
   # first make half-transformed integrals
-  if EC.calc_d_vvvv
+  if EC.options.cc.calc_d_vvvv
     # <a\hat c|bd>
     hd_vvvv = ints2(EC,v1*v2*v1*v2)
     vovv = ints2(EC,v1*o2*v1*v2)
@@ -176,7 +176,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   t1 = print_time(EC,t1,"dress hd_"*o1*o2*o1*o2,3)
   if mixed
   end
-  if EC.calc_d_vvoo
+  if EC.options.cc.calc_d_vvoo
     # <a\hat c|j \hat l>
     hd_vvoo = ints2(EC,v1*v2*o1*o2)
     voov = ints2(EC,v1*o2*o1*v2)
@@ -224,7 +224,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   @tensoropt hd_vovo[a,k,b,l] += vovv[a,k,b,d] * T12[d,l]
   vovv = nothing
   t1 = print_time(EC,t1,"dress hd_"*v1*o2*v1*o2,3)
-  if EC.calc_d_vvvo
+  if EC.options.cc.calc_d_vvvo
     # <a\hat c|b \hat l>
     hd_vvvo = ints2(EC,v1*v2*v1*o2)
     vvvv = ints2(EC,v1*v2*v1*v2)
@@ -239,7 +239,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   end
 
   # fully dressed
-  if EC.calc_d_vovv
+  if EC.options.cc.calc_d_vovv
     # <ak\hat|bd>
     d_vovv = ints2(EC,v1*o2*v1*v2)
     @tensoropt d_vovv[a,k,b,d] -= oovv[i,k,b,d] * T1[a,i]
@@ -247,10 +247,10 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     t1 = print_time(EC,t1,"dress d_"*v1*o2*v1*v2,3)
   end
   oovv = nothing
-  if EC.calc_d_vvvv
+  if EC.options.cc.calc_d_vvvv
     # <ab\hat|cd>
     d_vvvv = load(EC,"hd_"*v1*v2*v1*v2)
-    if !EC.calc_d_vovv
+    if !EC.options.cc.calc_d_vovv
       error("for calc_d_vvvv calc_d_vovv has to be True")
     end
     @tensoropt d_vvvv[a,c,b,d] -= d_vovv[c,i,d,b] * T1[a,i] #todo
@@ -270,7 +270,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   @tensoropt d_vooo[a,k,j,l] += d_voov[a,k,j,d] * T12[d,l]
   save(EC,"d_"*v1*o2*o1*o2,d_vooo)
   t1 = print_time(EC,t1,"dress d_"*v1*o2*o1*o2,3)
-  if EC.calc_d_vvvo
+  if EC.options.cc.calc_d_vvvo
     # <ab\hat|cl>
     d_vvvo = load(EC,"hd_"*v1*v2*v1*o2)
     @tensoropt d_vvvo[a,c,b,l] -= d_voov[c,i,l,b] * T1[a,i] #todo
@@ -283,8 +283,8 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   @tensoropt d_oooo[i,k,j,l] += d_oovo[i,k,b,l] * T1[b,j]
   save(EC,"d_"*o1*o2*o1*o2,d_oooo)
   t1 = print_time(EC,t1,"dress d_"*o1*o2*o1*o2,3)
-  if EC.calc_d_vvoo
-    if !EC.calc_d_vvvo
+  if EC.options.cc.calc_d_vvoo
+    if !EC.options.cc.calc_d_vvvo
       error("for calc_d_vvoo calc_d_vvvo has to be True")
     end
     # <ac\hat|jl>
@@ -343,19 +343,19 @@ function pseudo_dressed_ints(EC::ECInfo)
   t1 = time_ns()
   save(EC,"d_oovo",ints2(EC,"oovo"))
   save(EC,"d_voov",ints2(EC,"voov"))
-  if EC.calc_d_vovv
+  if EC.options.cc.calc_d_vovv
     save(EC,"d_vovv",ints2(EC,"vovv"))
   end
-  if EC.calc_d_vvvv
+  if EC.options.cc.calc_d_vvvv
     save(EC,"d_vvvv",ints2(EC,"vvvv"))
   end
   save(EC,"d_vovo",ints2(EC,"vovo"))
   save(EC,"d_vooo",ints2(EC,"vooo"))
-  if EC.calc_d_vvvo
+  if EC.options.cc.calc_d_vvvo
     save(EC,"d_vvvo",ints2(EC,"vvvo"))
   end
   save(EC,"d_oooo",ints2(EC,"oooo"))
-  if EC.calc_d_vvoo
+  if EC.options.cc.calc_d_vvoo
     save(EC,"d_vvoo",ints2(EC,"vvoo"))
   end
   save(EC,"dint1"*'o',integ1(EC.fd))
@@ -452,12 +452,12 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
   @tensor T2t[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
   dfock = load(EC,"dfock"*'o')
   if length(T1) > 0
-    if EC.use_kext
+    if EC.options.cc.use_kext
       dint1 = load(EC,"dint1"*'o')
       R1 = dint1[SP['v'],SP['o']]
     else
       R1 = dfock[SP['v'],SP['o']]
-      if !EC.calc_d_vovv
+      if !EC.options.cc.calc_d_vovv
         error("for not use_kext calc_d_vovv has to be True")
       end
       int2 = load(EC,"d_vovv")
@@ -475,10 +475,10 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
   end
 
   # <ab|ij>
-  if EC.use_kext
+  if EC.options.cc.use_kext
     R2 = zeros((length(SP['v']),length(SP['v']),length(SP['o']),length(SP['o'])))
   else
-    if !EC.calc_d_vvoo
+    if !EC.options.cc.calc_d_vvoo
       error("for not use_kext calc_d_vvoo has to be True")
     end
     R2 = load(EC,"d_vvoo")
@@ -497,10 +497,10 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
   # <kl|cd>\tilde T^ki_ca \tilde T^lj_db
   @tensoropt R2[a,b,i,j] += klcd[k,l,c,d] * T2t[c,a,k,i] * T2t[d,b,l,j]
   t1 = print_time(EC,t1,"<kl|cd> tT^ki_ca tT^lj_db",2)
-  if EC.use_kext
+  if EC.options.cc.use_kext
     int2 = integ2(EC.fd)
     if ndims(int2) == 4
-      if EC.triangular_kext
+      if EC.options.cc.triangular_kext
         trioo = [CartesianIndex(i,j) for j in 1:length(SP['o']) for i in 1:j]
         D2 = calc_D2(EC, T1, T2)[:,:,trioo]
         # <pq|rs> D^ij_rs
@@ -547,7 +547,7 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
     R2pq = nothing
     t1 = print_time(EC,t1,"kext",2)
   else
-    if !EC.calc_d_vvvv
+    if !EC.options.cc.calc_d_vvvv
       error("for not use_kext calc_d_vvvv has to be True")
     end
     int2 = load(EC,"d_vvvv")
@@ -699,7 +699,7 @@ function calc_cc(EC::ECInfo, T1, T2, dc = false)
   R1 = Float64[]
   Eh = 0.0
   t0 = time_ns()
-  for it in 1:EC.maxit
+  for it in 1:EC.options.cc.maxit
     t1 = time_ns()
     R1, R2 = calc_ccsd_resid(EC,T1,T2,dc)
     t1 = print_time(EC,t1,"residual",2)
@@ -723,7 +723,7 @@ function calc_cc(EC::ECInfo, T1, T2, dc = false)
     NormT = 1.0 + NormT1 + NormT2
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
-    if NormR < EC.thr
+    if NormR < EC.options.cc.thr
       break
     end
   end
@@ -763,7 +763,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
   R1 = Float64[]
   Eh = 0.0
   t0 = time_ns()
-  for it in 1:EC.maxit
+  for it in 1:EC.options.cc.maxit
     t1 = time_ns()
     #get dressed integrals
     calc_dressed_3idx(EC,T1)
@@ -796,7 +796,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
     NormT = 1.0 + NormT1 + NormT2 + NormT3
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
-    if NormR < EC.thr
+    if NormR < EC.options.cc.thr
       break
     end
   end
@@ -858,7 +858,7 @@ function calc_dressed_3idx(EC,T1)
 end
 
 function update_triples(EC,R3, use_shift = true)
-  shift = use_shift ? EC.shiftt : 0.0
+  shift = use_shift ? EC.options.cc.shiftt : 0.0
   ΔT3 = deepcopy(R3)
   ϵX = load(EC,"epsilonX")
   for I ∈ CartesianIndices(ΔT3)
@@ -924,7 +924,7 @@ function calc_integrals_decomposition(EC::ECInfo)
 
   naux1 = 0
   for s in S
-    if s > EC.choltol
+    if s > EC.options.chol.thr
       naux1 += 1
     else
       break
@@ -1026,12 +1026,12 @@ function calc_triples_decomposition_without_triples(EC::ECInfo, T2)
   nvirt = length(EC.space['v'])
 
   # first approx for U^iX_a from doubles decomposition
-  tol2 = EC.ampsvdtol*0.01
+  tol2 = EC.options.cc.ampsvdtol*0.01
   UaiX = svd_decompose(reshape(permutedims(T2,(1,3,2,4)), (nocc*nvirt, nocc*nvirt)), nvirt, nocc, tol2)
   ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
   D2 = calc_4idx_T3T3_XY(EC, T2, UaiX, ϵX) 
-  UaiX = svd_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.ampsvdtol^2)
-  # UaiX = eigen_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.ampsvdtol^2)
+  UaiX = svd_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.options.cc.ampsvdtol^2)
+  # UaiX = eigen_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.options.cc.ampsvdtol^2)
   ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
   save(EC, "epsilonX", ϵX)
   #display(UaiX)
@@ -1064,7 +1064,7 @@ function calc_triples_decomposition(EC::ECInfo)
   end
   close(t3file)
   if use_svd
-    UaiX = svd_decompose(reshape(Triples_Amplitudes, (nocc*nvirt, nocc*nocc*nvirt*nvirt)), nvirt, nocc, EC.ampsvdtol)
+    UaiX = svd_decompose(reshape(Triples_Amplitudes, (nocc*nvirt, nocc*nocc*nvirt*nvirt)), nvirt, nocc, EC.options.cc.ampsvdtol)
   else
     naux = nvirt * 2 
     UaiX = iter_svd_decompose(reshape(Triples_Amplitudes, (nocc*nvirt, nocc*nocc*nvirt*nvirt)), nvirt, nocc, naux)
diff --git a/src/dfdump.jl b/src/dfdump.jl
index 42614e9..66b1471 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -24,7 +24,7 @@ function generate_integrals(ms::MSys, EC::ECInfo, fdump::FDump, cMO)
   fdump.int1 = cMO' * hAO * cMO
 
   PQ = ERI_2e2c(bfit)
-  M = sqrtinvchol(PQ, tol = EC.choltol, verbose = true)
+  M = sqrtinvchol(PQ, tol = EC.options.chol.thr, verbose = true)
   μνP = ERI_2e3c(bao,bfit)
   @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L]
   μνP = nothing
diff --git a/src/dfhf.jl b/src/dfhf.jl
index b9d0b6e..b243f05 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -84,7 +84,7 @@ function generate_integrals(ms::MSys, EC::ECInfo; save3idx = true)
   save(EC,"sao",overlap(bao))
   save(EC,"hsmall",kinetic(bao) + nuclear(bao))
   PQ = ERI_2e2c(bfit)
-  M = sqrtinvchol(PQ, tol = EC.choltol, verbose = true)
+  M = sqrtinvchol(PQ, tol = EC.options.chol.thr, verbose = true)
   if save3idx
     pqP = ERI_2e3c(bao,bfit)
     @tensoropt pqL[p,q,L] := pqP[p,q,P] * M[P,L]
@@ -142,7 +142,7 @@ end
 function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
   println("DF-HF")
   diis = Diis(EC.scr)
-  thren = sqrt(EC.thr)*0.1
+  thren = sqrt(EC.options.scf.thr)*0.1
   Enuc = generate_integrals(ms, EC; save3idx=!direct)
   if direct
     bao,bfit = generate_basis(ms)
@@ -156,7 +156,7 @@ function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
   previousEHF = 0.0
   println("Iter     Energy      DE          Res         Time")
   t0 = time_ns()
-  for it=1:EC.maxit
+  for it=1:EC.options.scf.maxit
     if direct
       fock = dffock(EC,cMO,bao,bfit)
     else
@@ -174,7 +174,7 @@ function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
     var = sum(abs2,Δfock)
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt
-    if abs(ΔE) < thren && var < EC.thr
+    if abs(ΔE) < thren && var < EC.options.scf.thr
       break
     end
     fock, = perform(diis,[fock],[Δfock])
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 1fd844e..529f6fe 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -5,19 +5,16 @@ using ..ElemCo.FciDump
 
 export ECInfo, parse_orbstring, get_occvirt
 
+include("options.jl")
 @with_kw mutable struct ECInfo
   # path to scratch directory
   scr::String = joinpath(tempdir(),"elemcojlscr")
-  thr::Float64 = 1.e-10
-  maxit::Int = 50
-  shifts::Float64 = 0.15
-  shiftp::Float64 = 0.2
-  shiftt::Float64 = 0.2
   verbosity::Int = 2
+  # options
+  options::Options = Options()
+
   # cholesky threshold
   choltol::Float64 = 1.e-6
-  # amplitude decomposition threshold
-  ampsvdtol::Float64 = 1.e-3
   fd::FDump = FDump()
   ignore_error::Bool = false
   # subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general
@@ -28,13 +25,6 @@ export ECInfo, parse_orbstring, get_occvirt
   ϵv::Array{Float64} = Float64[]
   ϵob::Array{Float64} = Float64[]
   ϵvb::Array{Float64} = Float64[]
-  use_kext::Bool = true
-  calc_d_vvvv::Bool = false
-  calc_d_vvvo::Bool = false
-  calc_d_vovv::Bool = false
-  calc_d_vvoo::Bool = false
-  triangular_kext = true
-  calc_t3_for_decomposition::Bool = false
 end
 
 """
diff --git a/src/options.jl b/src/options.jl
new file mode 100644
index 0000000..87995b3
--- /dev/null
+++ b/src/options.jl
@@ -0,0 +1,41 @@
+# Options
+
+""" SCF options """
+@with_kw mutable struct ScfOptions
+  thr::Float64 = 1.e-10
+  maxit::Int = 50
+end
+
+""" Coupled-Cluster options """
+@with_kw mutable struct CcOptions
+  thr::Float64 = 1.e-10
+  maxit::Int = 50
+  shifts::Float64 = 0.15
+  shiftp::Float64 = 0.2
+  shiftt::Float64 = 0.2
+  # amplitude decomposition threshold
+  ampsvdtol::Float64 = 1.e-3
+  use_kext::Bool = true
+  calc_d_vvvv::Bool = false
+  calc_d_vvvo::Bool = false
+  calc_d_vovv::Bool = false
+  calc_d_vvoo::Bool = false
+  triangular_kext::Bool = true
+  calc_t3_for_decomposition::Bool = false
+end
+
+""" cholesky options """
+@with_kw mutable struct CholeskyOptions
+  # cholesky threshold
+  thr::Float64 = 1.e-6
+end
+
+""" `ElemCo.jl` options """  
+@with_kw mutable struct Options
+  # SCF options
+  scf::ScfOptions = ScfOptions()
+  # coupled-cluster options
+  cc::CcOptions = CcOptions()
+  # cholesky options
+  chol::CholeskyOptions = CholeskyOptions()
+end
\ No newline at end of file
diff --git a/test/h2o.jl b/test/h2o.jl
index 8138040..cac8c5c 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -18,11 +18,13 @@ EHF, EMP2, ECCSD, ET3 = ECdriver(EC, "ccsd(t)"; fcidump)
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
-EC = ECInfo(choltol = 1.e-4, ampsvdtol = 1.e-2)
+EC = ECInfo()
+EC.options.chol.thr = 1.e-4
+EC.options.cc.ampsvdtol = 1.e-2
 EHF, EMP2, EDC_CCSDT = ECdriver(EC, "dc-ccsdt"; fcidump)
 @test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon
 
-EC = ECInfo(choltol = 1.e-4, ampsvdtol = 1.e-2, calc_t3_for_decomposition = true)
+EC.options.cc.calc_t3_for_decomposition = true
 EHF, EMP2, EDC_CCSDT = ECdriver(EC, "dc-ccsdt"; fcidump)
 @test abs(EDC_CCSDT-EDC_CCSDT_useT3_test) < epsilon
 

From 1e497eebbfc806c0206d6382bd60c553d29b032e Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Sun, 2 Jul 2023 19:38:58 +0200
Subject: [PATCH 040/213] Rename chol option to cholesky

---
 src/ElemCo.jl  | 4 ++--
 src/cc.jl      | 2 +-
 src/dfdump.jl  | 4 ++--
 src/dfhf.jl    | 2 +-
 src/ecinfos.jl | 2 --
 src/options.jl | 2 +-
 test/h2o.jl    | 2 +-
 7 files changed, 8 insertions(+), 10 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index b7b9c89..035f960 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -90,7 +90,7 @@ function parse_commandline(EC::ECInfo)
   EC.scr = args["scratch"]
   EC.verbosity = args["verbosity"]
   EC.ignore_error = args["force"]
-  EC.options.chol.thr = args["choltol"]
+  EC.options.cholesky.thr = args["choltol"]
   EC.options.cc.ampsvdtol = args["amptol"]
   EC.options.cc.calc_t3_for_decomposition = args["save_t3"]
   fcidump_file = args["arg1"]
@@ -254,4 +254,4 @@ if abspath(PROGRAM_FILE) == @__FILE__
   main()
 end
 
-end #module
\ No newline at end of file
+end #module
diff --git a/src/cc.jl b/src/cc.jl
index 61f16f9..e5fecc8 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -924,7 +924,7 @@ function calc_integrals_decomposition(EC::ECInfo)
 
   naux1 = 0
   for s in S
-    if s > EC.options.chol.thr
+    if s > EC.options.cholesky.thr
       naux1 += 1
     else
       break
diff --git a/src/dfdump.jl b/src/dfdump.jl
index 66b1471..2cd6a41 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -24,7 +24,7 @@ function generate_integrals(ms::MSys, EC::ECInfo, fdump::FDump, cMO)
   fdump.int1 = cMO' * hAO * cMO
 
   PQ = ERI_2e2c(bfit)
-  M = sqrtinvchol(PQ, tol = EC.options.chol.thr, verbose = true)
+  M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
   μνP = ERI_2e3c(bao,bfit)
   @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L]
   μνP = nothing
@@ -51,4 +51,4 @@ function dfdump(ms::MSys, EC::ECInfo, cMO, dumpfile = "FCIDUMP")
   write_fcidump(fdump, dumpfile, -1.0)  
 end
 
-end
\ No newline at end of file
+end
diff --git a/src/dfhf.jl b/src/dfhf.jl
index b243f05..70321ef 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -84,7 +84,7 @@ function generate_integrals(ms::MSys, EC::ECInfo; save3idx = true)
   save(EC,"sao",overlap(bao))
   save(EC,"hsmall",kinetic(bao) + nuclear(bao))
   PQ = ERI_2e2c(bfit)
-  M = sqrtinvchol(PQ, tol = EC.options.chol.thr, verbose = true)
+  M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
   if save3idx
     pqP = ERI_2e3c(bao,bfit)
     @tensoropt pqL[p,q,L] := pqP[p,q,P] * M[P,L]
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 529f6fe..fb26d2c 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -13,8 +13,6 @@ include("options.jl")
   # options
   options::Options = Options()
 
-  # cholesky threshold
-  choltol::Float64 = 1.e-6
   fd::FDump = FDump()
   ignore_error::Bool = false
   # subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general
diff --git a/src/options.jl b/src/options.jl
index 87995b3..8fde780 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -37,5 +37,5 @@ end
   # coupled-cluster options
   cc::CcOptions = CcOptions()
   # cholesky options
-  chol::CholeskyOptions = CholeskyOptions()
+  cholesky::CholeskyOptions = CholeskyOptions()
 end
\ No newline at end of file
diff --git a/test/h2o.jl b/test/h2o.jl
index cac8c5c..5155a92 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -19,7 +19,7 @@ EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
 EC = ECInfo()
-EC.options.chol.thr = 1.e-4
+EC.options.cholesky.thr = 1.e-4
 EC.options.cc.ampsvdtol = 1.e-2
 EHF, EMP2, EDC_CCSDT = ECdriver(EC, "dc-ccsdt"; fcidump)
 @test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon

From 909c2a51136012fff5d801b3a37f2fc11f0df286 Mon Sep 17 00:00:00 2001
From: fc wu <mes11@f0-18-98-19-e4-14.dhcp.mpi-stuttgart.mpg.de>
Date: Thu, 6 Jul 2023 11:40:20 +0200
Subject: [PATCH 041/213] first version of mcscf (not working)

---
 src/dfmcscf.jl | 193 +++++++++++++++++++++++++++++++++++++++++++++++--
 src/e-co.jl    |   2 +
 2 files changed, 189 insertions(+), 6 deletions(-)

diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index 7f593fa..11634ad 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -7,44 +7,225 @@ using ..DIIS
 using ..TensorTools
 using ..DFHF
 
+export dfmcscf
+
 """
 calc density matrix of active electrons
+p,q,r,s => t,u,v,w (active orbitals)
 D1[p,q] = <E_pq> = <a†_p a_q>
-D2[p,q,r,s] = <E_pq,rs> = <E_pq E_rs - δ_qr E_ps> = <a†_p a†_r a_s a_q>
+D2[p,q,r,s] = 1/2  <E_pq,rs + E_qp,rs>
+in which E_pq,rs = E_pq E_rs - δ_qr E_ps = a†_p a†_r a_s a_q
 
 return as a tuple: D1, D2
 
 """
 function denMatCreate(EC::ECinfo)
     SP = EC.space
-    nact = length(SP['o'])- length(SP['O'])
-    D1 = Matrix(I, nact, nact)
+    nact = length(SP['o'])- length(SP['O']) # to be modified
+    D1 = 1.0 *Matrix(I, nact, nact)
     @tensoropt D2[p,q,r,s] := D1[p,q]*D1[r,s] - 0.5*D1[p,q]*D1[r,s]
     return D1, D2
 end
 
-function dffockAS(EC,cMO,D1)
+"""
+calc fock matrix in Atomic basis
+p,q,r,s => μ,ν,σ,ρ
+
+return as matrix fock
+saving mudL and muaL, the first index is atomic orbital, the second is in order of molecular orbital
+d -> doubly occupied orbital, a -> active orbital
+
+"""
+function dffockCAS(EC,cMO,D1)
     occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
     occ1o = setdiff(EC.space['o'],occ2)
     occ1O = setdiff(EC.space['O'],occ2)
     CMO2 = cMO[:,occ2]
+    CMOa = cMO[:,occ1o] # to be modified
     pqL = load(EC,"munuL")
     hsmall = load(EC,"hsmall")
     @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO2[q,j]
+    save(EC,"mudL",pjL)
 
     @tensoropt L[L] := pjL[p,j,L] * CMO2[p,j]
     @tensoropt fockClosed[p,q] := hsmall[p,q] - pjL[p,j,L]*pjL[q,j,L]
     @tensoropt fockClosed[p,q] += 2.0*L[L]*pqL[p,q,L]
+
     fock =  deepcopy(fockClosed)
-    @tensoropt fock[p,q] += D1[t,u]*()
+    @tesnoropt puL[p,u,L] := pqL[p,q,L] * CMOa[q,u]
+    save(EC,"muaL",puL)
+    @tesnoropt puLD[p,t,L] := puL[p,u,L] * D1[t,u]
+    @tensoropt fock[p,q] += puLD[p,t,L] * puL[q,t,L]
+    @tensoropt LD[L] = puLD[r,t,L] * cMOa[r,t]
+    @tensoropt fock[p,q] -= 0.5 * LD[L] * pqL[p,q,L]
 
+    return fock, fockClosed
+end
+
+"""
+calc the A matrix in molecular basis p,q,r,s
+
+return as matrix A
+
+"""
+function dfACAS(EC,cMO,D1,D2,fock,fockClosed)
+    occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+    occ1o = setdiff(EC.space['o'],occ2)
+    occ1O = setdiff(EC.space['O'],occ2)
+    CMO2 = cMO[:,occ2]
+    CMOa = cMO[:,occ1o] # to be modified
+    #pqL = load(EC,"munuL")
+    puL = load(EC,"muaL")
+    #fock = dffockCAS(EC,cMO,D1)
+    @tensoropt Apj[p,j] := 2 * (fock[μ,ν] * CMO2[ν,j]) * cMO[μ,p]
+
+    @tensoropt Apu[p,u] := ((fockClosed[μ,ν] * CMOa[ν,v]) * cMO[μ,p]) * D1[v,u]
+    @tensoropt Apu[p,u] += (((puL[ν,v,L] * CMOa[ν,w]) * D2[t,u,v,w]) * puL[μ,t,L]) * cMO[μ,p]
+    # Apa = zeros((size(cMO,2),size(cMO,2)-size(CMO2,2)-size(CMOa,2)))
+    A = zeros((size(cMO,2),size(cMO,2)))
+    A[:,occ2] = Apj[:,:]
+    A[:,occ1o] = Apu[:,:] # to be modified
+    return A
+end
+
+"""
+to return the g with A given
+first index r refer to open orbitals reordered in [occ1o;occv]
+second index k refers to occupied orbitals reordered in [occ2;occ1o]
+
+"""
+function calc_g(A)
+    occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+    occ1o = setdiff(EC.space['o'],occ2)
+    @tensoropt g[r,s] := A[r,s] - A[s,r]
+    occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
+    grk = g[[occ1o;occv],[occ2;occ1o]] # to be modified
+    grk = reshape(grk, size(grk,1) * size(grk,2))
+    return grk
+end
+
+"""
+to return the h with A given
+first index r,s refer to open orbitals reordered in [occ1o;occv]
+second index k,l refers to occupied orbitals reordered in [occ2;occ1o]
+
+"""
+function calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
+    occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+    occ1o = setdiff(EC.space['o'],occ2)
+    occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
+    occ1O = setdiff(EC.space['O'],occ2)
+    CMO2 = cMO[:,occ2]
+    CMOa = cMO[:,occ1o] # to be modified
+
+    # Gij
+    μjL = load(EC,"mudL")
+    @tensoropt pjL[p,j,L] = μjL[μ,j,L] * cMO[μ,p] # to transfer the first index from atomic basis to molecular basis
+    @tensoropt Gij[r,s,i,j] := 8 * pjL[r,i,L] * pjL[s,j,L]
+    @tensoropt Gij[r,s,i,j] -= 2 * pjL[s,i,L] * pjL[r,j,L]
+
+    μνL = load(EC,"munuL")
+    ijL = pjL[occ2,:,:]
+    @tensoropt pqL[p,q,L] = μνL[μ,ν,L] * cMO[μ,p] * cMO[ν,q]
+    @tensoropt Gij[r,s,i,j] -= 2 * ijL[i,j,L] * pqL[r,s,L]
+
+    Iij = 1.0 * Matrix(I, length(occ2), length(occ2))
+    @tensoropt Gij[r,s,i,j] += 2 * fock[μ,ν] * cMO[μ,r] * cMO[ν,s] * Iij[i,j] # lower cost?
+
+    # Gtj
+    μuL = load(EC,"muaL")
+    @tensoropt puL[p,u,L] = μuL[μ,u,L] * cMO[μ,p] #transfer from atomic basis to molecular basis
+    @tensoropt multiplier[r,s,v,j] := 4 * puL[r,v,L] * pjL[s,j,L]
+    @tensoropt multiplier[r,s,v,j] -= puL[s,v,L] * pjL[r,j,L]
+    tjL = pjL[occ1o,:,:]
+    @tensoropt multiplier[r,s,v,j] -= pqL[r,s,L] * tjL[v,j,L]
+    @tensoropt Gtj[r,s,t,j] := multiplier[r,s,v,j] * D1[t,v]
+    
+    # Gjt 
+    @tensoropt Gjt[r,s,j,t] := Gtj[r,s,t,j] # can we skip this step?
+    
+    # Gtu 
+    @tensoropt Gtu[r,s,t,u] := fockClosed[μ,ν] * cMO[μ,r] * cMO[ν,s] * D1[t,u]
+    tuL = pqL[occ1o, occ1o, :]
+    @tensoropt Gtu[r,s,t,u] += pqL[r,s,L] * (tuL[v,w,L] * D2[t,u,v,w])
+    @tensoropt Gtu[r,s,t,u] += 2 * (puL[r,v,L] * puL[s,w,L]) * D2[t,v,u,w]
+
+    # combine G
+    n_AO = size(cMO,2)
+    G = zeros((n_AO,n_AO,n_AO,n_AO))
+    G[:,:,occ2,occ2] = Gij[:,:,:,:]
+    G[:,:,occ1o,occ2] = Gtj[:,:,:,:]
+    G[:,:,occ2,occ1o] = Gjt[:,:,:,:]
+    G[:,:,occ1o,occ1o] = Gtu[:,:,:,:]
+
+    # calc h
+    I_kl = 1.0 * Matrix(I, n_AO, n_AO)
+    @tensoropt h[r,k,s,l] := 2 * G[r,s,k,l] - I_kl[k,l] * (A[r,s] + A[s,r])
+    @tensoropt h[r,k,s,l] += 2 * G[k,l,r,s] - I_kl[r,s] * (A[k,l] + A[l,k])
+    @tensoropt h[r,k,s,l] -= 2 * G[k,s,r,l] - I_kl[r,l] * (A[k,s] + A[s,k])
+    @tensoropt h[r,k,s,l] -= 2 * G[r,l,k,s] - I_kl[k,s] * (A[r,l] + A[l,r])
+    h_rk_sl = h[[occ1o;occv],[occ2;occ1o],[occ1o;occv],[occ2;occ1o]]
+    d = size(h_rk_sl,1) * size(h_rk_sl,2)
+    h_rk_sl = reshape(h_rk_sl, d, d)
+    save(EC,"h_rk_sl",h_rk_sl)
+    return h_rk_sl
 end
 
 
 function dfmcscf(ms::MySys, EC::ECInfo; direct = false, guess = GUESS_SAD)
     Enuc = generate_integrals(ms, EC; save3idx=!direct)
     cMO = guess_orb(ms,EC,guess)
+    D1, D2 = denMatCreate(EC::ECinfo)
+    occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+    occ1o = setdiff(EC.space['o'],occ2)
+    occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
+
+    
+
+    # calc g
+    fock, fockClosed = dffockCAS(EC,cMO,D1)
+    A = dfACAS(EC,cMO,D1,D2,fock,fockClosed)
+    g = calc_g(A)
+
+    # calc h
+    h = calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
+    
+    
+    λ = 1.1
+
+    # building working matrix W
+    W = zeros(size(h,1)+1, size(h,1)+1) # workng matrix
+    W[1, 2:size(h,1)+1] = g[:]
+    W[2:size(h,1)+1, 1] = g[:]
+    W[2:size(h,1),2:size(h,1)] = h[:,:]./λ
+
+    # diagnolize W
+    vals, vecs = eigen(W)
+    x = zeros(size(h,1))
+    x = vecs[2:size(h,1)+1, 1] .* (1/λ/vecs[1, 1])
+    
+    # build U matrix (approximately unitary because of the anti-hermitian property of the R)
+    N = size(cMO,1)
+    R = zeros(N,N)
+
+    # build R_sub1 and R_sub2
+    R_sub1 = reshape(x, size(cMO,1), size(x,1)/size(cMO,1))
+    R_sub1[occ1o,occ1o] = zeros(size(occ1o,1), size(occ1o,1))
+    R_sub2 = -1.0 .* transpose(R_sub1)
+
+    R[[occ1o;occv],[occ2;occ1o]] = R_sub1[:,:]
+    R[[occ2;occ1o],[occ1o;occv]] = R_sub2[:,:]
+
+
+    U = 1.0 * Matrix(I,N,N) + R
+    U = U + 1/2 .* *(R,R)
+
+    
+    cMO = *(cMO,U)
+
+    display(cMO)
+
 
 end
 
-end #module
\ No newline at end of file
+end #module
diff --git a/src/e-co.jl b/src/e-co.jl
index a597e93..b5eeeb6 100644
--- a/src/e-co.jl
+++ b/src/e-co.jl
@@ -15,6 +15,8 @@ include("integrals.jl")
 include("msystem.jl")
 include("dfhf.jl")
 
+include("dfmcscf.jl")
+
 """
 Electron-Correlation methods 
 

From dc3151a2fed20ed7d07454a7bc838b77f06b6785 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 6 Jul 2023 12:10:07 +0200
Subject: [PATCH 042/213] Debugging mcscf

---
 src/ElemCo.jl  | 32 ++++++++++++++++++++++++++++++++
 src/dfmcscf.jl | 24 ++++++++++++------------
 2 files changed, 44 insertions(+), 12 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 62f2e35..20194bf 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -41,6 +41,10 @@ using .Focks
 using .CoupledCluster
 using .FciDump
 
+using .MSystem
+using .DFHF
+using .DFMCSCF
+
 
 export ECdriver
 
@@ -107,6 +111,34 @@ function parse_commandline(EC::ECInfo)
   return fcidump_file, method, occa, occb
 end
 
+function run_mcscf()
+  xyz="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+
+  basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+
+  ms = MSys(xyz,basis)
+
+  nelec = guess_nelec(ms)
+  norb = guess_norb(ms)
+  occa = "-"*string(nelec÷2)
+  occb = "-"
+  EC = ECInfo()
+  mkpath(EC.scr)
+  EC.scr = mktempdir(EC.scr)
+  SP = EC.space
+  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec)
+  SP[':'] = 1:norb
+
+  ϵ,cMO = dfhf(ms,EC,direct=true)
+  ϵ,cMO = dfmcscf(ms,EC,direct=true)
+end
+
 function setup_scratch_and_fcidump(EC::ECInfo, fcidump, occa="-", occb="-" )
   t1 = time_ns()
   # create scratch directory
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index 11634ad..2ce7514 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -1,11 +1,11 @@
 module DFMCSCF
 using LinearAlgebra, TensorOperations, Printf
-using ..ECInfos
-using ..ECInts
-using ..MSystem
-using ..DIIS
-using ..TensorTools
-using ..DFHF
+using ..ElemCo.ECInfos
+using ..ElemCo.ECInts
+using ..ElemCo.MSystem
+using ..ElemCo.DIIS
+using ..ElemCo.TensorTools
+using ..ElemCo.DFHF
 
 export dfmcscf
 
@@ -19,7 +19,7 @@ in which E_pq,rs = E_pq E_rs - δ_qr E_ps = a†_p a†_r a_s a_q
 return as a tuple: D1, D2
 
 """
-function denMatCreate(EC::ECinfo)
+function denMatCreate(EC::ECInfo)
     SP = EC.space
     nact = length(SP['o'])- length(SP['O']) # to be modified
     D1 = 1.0 *Matrix(I, nact, nact)
@@ -52,9 +52,9 @@ function dffockCAS(EC,cMO,D1)
     @tensoropt fockClosed[p,q] += 2.0*L[L]*pqL[p,q,L]
 
     fock =  deepcopy(fockClosed)
-    @tesnoropt puL[p,u,L] := pqL[p,q,L] * CMOa[q,u]
+    @tensoropt puL[p,u,L] := pqL[p,q,L] * CMOa[q,u]
     save(EC,"muaL",puL)
-    @tesnoropt puLD[p,t,L] := puL[p,u,L] * D1[t,u]
+    @tensoropt puLD[p,t,L] := puL[p,u,L] * D1[t,u]
     @tensoropt fock[p,q] += puLD[p,t,L] * puL[q,t,L]
     @tensoropt LD[L] = puLD[r,t,L] * cMOa[r,t]
     @tensoropt fock[p,q] -= 0.5 * LD[L] * pqL[p,q,L]
@@ -172,13 +172,13 @@ function calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
 end
 
 
-function dfmcscf(ms::MySys, EC::ECInfo; direct = false, guess = GUESS_SAD)
+function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
     Enuc = generate_integrals(ms, EC; save3idx=!direct)
     cMO = guess_orb(ms,EC,guess)
-    D1, D2 = denMatCreate(EC::ECinfo)
+    D1, D2 = denMatCreate(EC)
     occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
     occ1o = setdiff(EC.space['o'],occ2)
-    occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
+    occv = setdiff(1:size(cMO,2), EC.space['o']) # to be modified
 
     
 

From 1d5c4d570b4425426a8a68c5fd32e4c69417a6e7 Mon Sep 17 00:00:00 2001
From: fc wu <mes11@f0-18-98-19-e4-14.dhcp.mpi-stuttgart.mpg.de>
Date: Fri, 7 Jul 2023 13:30:32 +0200
Subject: [PATCH 043/213] mcscf with bugs

---
 src/ElemCo.jl  |  10 +--
 src/dfmcscf.jl | 173 +++++++++++++++++++++++++++++++++++--------------
 2 files changed, 128 insertions(+), 55 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 20194bf..60dd00f 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -124,10 +124,10 @@ function run_mcscf()
 
   ms = MSys(xyz,basis)
 
-  nelec = guess_nelec(ms)
+  nelec = guess_nelec(ms)+1
   norb = guess_norb(ms)
-  occa = "-"*string(nelec÷2)
-  occb = "-"
+  occa = "-"*string((nelec+1)÷2)
+  occb = "-"*string(nelec÷2)
   EC = ECInfo()
   mkpath(EC.scr)
   EC.scr = mktempdir(EC.scr)
@@ -135,8 +135,8 @@ function run_mcscf()
   SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec)
   SP[':'] = 1:norb
 
-  ϵ,cMO = dfhf(ms,EC,direct=true)
-  ϵ,cMO = dfmcscf(ms,EC,direct=true)
+  #ϵ,cMO = dfhf(ms,EC,direct=true)
+  ϵ,cMO = dfmcscf(ms,EC,direct=false)
 end
 
 function setup_scratch_and_fcidump(EC::ECInfo, fcidump, occa="-", occb="-" )
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index 2ce7514..a5e0867 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -53,10 +53,11 @@ function dffockCAS(EC,cMO,D1)
 
     fock =  deepcopy(fockClosed)
     @tensoropt puL[p,u,L] := pqL[p,q,L] * CMOa[q,u]
+
     save(EC,"muaL",puL)
     @tensoropt puLD[p,t,L] := puL[p,u,L] * D1[t,u]
     @tensoropt fock[p,q] += puLD[p,t,L] * puL[q,t,L]
-    @tensoropt LD[L] = puLD[r,t,L] * cMOa[r,t]
+    @tensoropt LD[L] := puLD[r,t,L] * CMOa[r,t]
     @tensoropt fock[p,q] -= 0.5 * LD[L] * pqL[p,q,L]
 
     return fock, fockClosed
@@ -78,10 +79,13 @@ function dfACAS(EC,cMO,D1,D2,fock,fockClosed)
     puL = load(EC,"muaL")
     #fock = dffockCAS(EC,cMO,D1)
     @tensoropt Apj[p,j] := 2 * (fock[μ,ν] * CMO2[ν,j]) * cMO[μ,p]
-
+    
     @tensoropt Apu[p,u] := ((fockClosed[μ,ν] * CMOa[ν,v]) * cMO[μ,p]) * D1[v,u]
+    #@tensoropt intermediate[p,u] := (((puL[ν,v,L] * CMOa[ν,w]) * D2[t,u,v,w]) * puL[μ,t,L]) * cMO[μ,p]
+    # here the length of u might equal 0, in that case the using of '@tensoropt ...+=...' should be careful 
+    #Apu += intermediate
     @tensoropt Apu[p,u] += (((puL[ν,v,L] * CMOa[ν,w]) * D2[t,u,v,w]) * puL[μ,t,L]) * cMO[μ,p]
-    # Apa = zeros((size(cMO,2),size(cMO,2)-size(CMO2,2)-size(CMOa,2)))
+
     A = zeros((size(cMO,2),size(cMO,2)))
     A[:,occ2] = Apj[:,:]
     A[:,occ1o] = Apu[:,:] # to be modified
@@ -94,7 +98,7 @@ first index r refer to open orbitals reordered in [occ1o;occv]
 second index k refers to occupied orbitals reordered in [occ2;occ1o]
 
 """
-function calc_g(A)
+function calc_g(A, EC)
     occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
     occ1o = setdiff(EC.space['o'],occ2)
     @tensoropt g[r,s] := A[r,s] - A[s,r]
@@ -120,13 +124,13 @@ function calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
 
     # Gij
     μjL = load(EC,"mudL")
-    @tensoropt pjL[p,j,L] = μjL[μ,j,L] * cMO[μ,p] # to transfer the first index from atomic basis to molecular basis
+    @tensoropt pjL[p,j,L] := μjL[μ,j,L] * cMO[μ,p] # to transfer the first index from atomic basis to molecular basis
     @tensoropt Gij[r,s,i,j] := 8 * pjL[r,i,L] * pjL[s,j,L]
     @tensoropt Gij[r,s,i,j] -= 2 * pjL[s,i,L] * pjL[r,j,L]
 
     μνL = load(EC,"munuL")
     ijL = pjL[occ2,:,:]
-    @tensoropt pqL[p,q,L] = μνL[μ,ν,L] * cMO[μ,p] * cMO[ν,q]
+    @tensoropt pqL[p,q,L] := μνL[μ,ν,L] * cMO[μ,p] * cMO[ν,q]
     @tensoropt Gij[r,s,i,j] -= 2 * ijL[i,j,L] * pqL[r,s,L]
 
     Iij = 1.0 * Matrix(I, length(occ2), length(occ2))
@@ -134,15 +138,19 @@ function calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
 
     # Gtj
     μuL = load(EC,"muaL")
-    @tensoropt puL[p,u,L] = μuL[μ,u,L] * cMO[μ,p] #transfer from atomic basis to molecular basis
+    @tensoropt puL[p,u,L] := μuL[μ,u,L] * cMO[μ,p] #transfer from atomic basis to molecular basis
+    @tensoropt testStuff[r,s,v,j] := puL[r,v,L] * pjL[s,j,L]
+
+
     @tensoropt multiplier[r,s,v,j] := 4 * puL[r,v,L] * pjL[s,j,L]
+
     @tensoropt multiplier[r,s,v,j] -= puL[s,v,L] * pjL[r,j,L]
     tjL = pjL[occ1o,:,:]
     @tensoropt multiplier[r,s,v,j] -= pqL[r,s,L] * tjL[v,j,L]
     @tensoropt Gtj[r,s,t,j] := multiplier[r,s,v,j] * D1[t,v]
     
     # Gjt 
-    @tensoropt Gjt[r,s,j,t] := Gtj[r,s,t,j] # can we skip this step?
+    @tensoropt Gjt[r,s,j,t] := Gtj[s,r,t,j] # can we skip this step?
     
     # Gtu 
     @tensoropt Gtu[r,s,t,u] := fockClosed[μ,ν] * cMO[μ,r] * cMO[ν,s] * D1[t,u]
@@ -167,63 +175,128 @@ function calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
     h_rk_sl = h[[occ1o;occv],[occ2;occ1o],[occ1o;occv],[occ2;occ1o]]
     d = size(h_rk_sl,1) * size(h_rk_sl,2)
     h_rk_sl = reshape(h_rk_sl, d, d)
+
     save(EC,"h_rk_sl",h_rk_sl)
     return h_rk_sl
 end
 
-
-function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
-    Enuc = generate_integrals(ms, EC; save3idx=!direct)
-    cMO = guess_orb(ms,EC,guess)
-    D1, D2 = denMatCreate(EC)
+function calc_realE(EC, fockClosed, D1, D2, cMO)
     occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
     occ1o = setdiff(EC.space['o'],occ2)
-    occv = setdiff(1:size(cMO,2), EC.space['o']) # to be modified
+    hsmall = load(EC,"hsmall")
 
-    
+    # Ec
+    E = tr(hsmall[occ2,occ2]) + tr(fockClosed[occ2,occ2])
 
-    # calc g
-    fock, fockClosed = dffockCAS(EC,cMO,D1)
-    A = dfACAS(EC,cMO,D1,D2,fock,fockClosed)
-    g = calc_g(A)
+    # FcD
+    E += sum(fockClosed[occ1o,occ1o] .* D1)
 
-    # calc h
-    h = calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
-    
-    
-    λ = 1.1
-
-    # building working matrix W
-    W = zeros(size(h,1)+1, size(h,1)+1) # workng matrix
-    W[1, 2:size(h,1)+1] = g[:]
-    W[2:size(h,1)+1, 1] = g[:]
-    W[2:size(h,1),2:size(h,1)] = h[:,:]./λ
-
-    # diagnolize W
-    vals, vecs = eigen(W)
-    x = zeros(size(h,1))
-    x = vecs[2:size(h,1)+1, 1] .* (1/λ/vecs[1, 1])
-    
-    # build U matrix (approximately unitary because of the anti-hermitian property of the R)
-    N = size(cMO,1)
-    R = zeros(N,N)
+    pqL = load(EC,"munuL")
+    CMOa = cMO[:,occ1o] 
+    @tensoropt tuL[t,u,L] := pqL[p,q,L] * CMOa[p,t] * CMOa[q,u]
+    @tensoropt tuvw[t,u,v,w] := tuL[t,u,L] * tuL[v,w,L]
 
-    # build R_sub1 and R_sub2
-    R_sub1 = reshape(x, size(cMO,1), size(x,1)/size(cMO,1))
-    R_sub1[occ1o,occ1o] = zeros(size(occ1o,1), size(occ1o,1))
-    R_sub2 = -1.0 .* transpose(R_sub1)
+    E += 0.5 * sum(D2 .* tuvw)
 
-    R[[occ1o;occv],[occ2;occ1o]] = R_sub1[:,:]
-    R[[occ2;occ1o],[occ1o;occv]] = R_sub2[:,:]
+    return E
+end
 
 
-    U = 1.0 * Matrix(I,N,N) + R
-    U = U + 1/2 .* *(R,R)
 
-    
-    cMO = *(cMO,U)
 
-    display(cMO)
+function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
+    Enuc = generate_integrals(ms, EC; save3idx=!direct)
+    cMO = guess_orb(ms,EC,guess)
+    D1, D2 = denMatCreate(EC)
+    fock, fockClosed = dffockCAS(EC,cMO,D1)
+    E0 = calc_realE(EC, fockClosed, D1, D2, cMO)
+    occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+    occ1o = setdiff(EC.space['o'],occ2)
+    occv = setdiff(1:size(cMO,2), EC.space['o']) # to be modified
+    if size(occ1o,1) == 0
+        error("NO ACTIVE ORBITALS, PLEASE USE DFHF")
+    end
+    iteration_times = 1
+    g = [1]
+    # calc g
+    while sum(g.^2) > 1e-6 && iteration_times < 200
+        println("Iter ", iteration_times)
+
+        fock, fockClosed = dffockCAS(EC,cMO,D1)
+
+        A = dfACAS(EC,cMO,D1,D2,fock,fockClosed)
+        g = calc_g(A, EC)
+
+        # calc h
+        h = calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
+        
+        λ = 10.0
+        maxit = 100
+        x = zeros(size(h,1))
+
+        for it=1:maxit
+            println("  it ", it)
+            println("    λ is ", λ)
+            # building working matrix W
+            W = zeros(size(h,1)+1, size(h,1)+1) # workng matrix
+            W[1, 2:size(h,1)+1] = g[:]
+            W[2:size(h,1)+1, 1] = g[:]
+            W[2:size(h,1)+1,2:size(h,1)+1] = h[:,:]./λ
+
+            #display("difference to judge the hermitian of W")
+            #display(sum((W-permutedims(W,[2,1])).^2))
+
+            # diagnolize W
+            vals, vecs = eigen(W)
+            x = vecs[2:size(h,1)+1, 1] .* (1/λ/vecs[1, 1])
+            #display(vals[1:5])
+            #display(vecs[:,1:5])
+            println("    square of the norm of x is ", sum(x.^2))
+
+            # norm is the square root of sum(x.^2) 0.3-0.7
+            if sum(x.^2)> 0.5
+                λ *= 1.1
+            elseif sum(x.^2)< 0.1
+                λ /= 1.1
+            else
+                break
+            end
+        end
+        
+        # build U matrix (approximately unitary because of the anti-hermitian property of the R)
+        N = size(cMO,1)
+        R = zeros(N,N)
+
+        # build R_sub1 and R_sub2
+        R_sub1 = reshape(x, N-size(occ2,1), size(occ1o,1)+size(occ2,1))
+        R_sub1[occ1o,occ1o] = zeros(size(occ1o,1), size(occ1o,1))
+        R_sub2 = -1.0 .* transpose(R_sub1)
+
+        R[[occ1o;occv],[occ2;occ1o]] = R_sub1[:,:]
+        R[[occ2;occ1o],[occ1o;occv]] = R_sub2[:,:]
+
+        #display("difference to judge the anti-hermitian of R")
+        #display(sum((R+permutedims(R,[2,1])).^2))
+
+        #display(R)
+
+        U = 1.0 * Matrix(I,N,N) + R
+        U = U + 1/2 .* R*R + 1/6 .* R*R*R
+
+        println("the difference between U and a real unitary matrix is ", sum((U'*U-I).^2))
+        cMO = cMO*U
+        iteration_times += 1
+
+        println("the norm of g is ", norm(g))
+
+        E = calc_realE(EC, fockClosed, D1, D2, cMO)
+        println("the real energy is ", E)
+
+
+        E = E0 + sum(g .* x) + 0.5*(transpose(x) * h * x)
+        println("the second order energy is ", E)
+
+    end
 
 
 end

From 3d2ba53d877a8c5f140f94733677970642f4bb09 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 10 Jul 2023 15:37:40 +0200
Subject: [PATCH 044/213] Implement BO-HF, BO-UHF, fcidump transform

---
 src/ElemCo.jl   |  12 ++++--
 src/bohf.jl     | 110 ++++++++++++++++++++++++++++++++++++++++++++++++
 src/dfhf.jl     |   1 +
 src/dump.jl     | 109 ++++++++++++++++++++++++++++++++++++++++++++++-
 src/fock.jl     |  43 ++++++++++++++++++-
 test/h2o_st1.jl |  10 +++++
 6 files changed, 279 insertions(+), 6 deletions(-)
 create mode 100644 src/bohf.jl

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 035f960..69f46f2 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -18,6 +18,8 @@ include("tensortools.jl")
 include("fock.jl")
 include("cc.jl")
 
+include("bohf.jl")
+
 include("integrals.jl")
 include("msystem.jl")
 include("dfhf.jl")
@@ -40,7 +42,7 @@ using .CoupledCluster
 using .FciDump
 
 
-export ECdriver
+export ECdriver, setup_scratch_and_fcidump
 
 function parse_commandline(EC::ECInfo)
   s = ArgParseSettings()
@@ -110,9 +112,11 @@ function setup_scratch_and_fcidump(EC::ECInfo, fcidump, occa="-", occb="-" )
   # create scratch directory
   mkpath(EC.scr)
   EC.scr = mktempdir(EC.scr)
-  # read fcidump intergrals
-  EC.fd = read_fcidump(fcidump)
-  t1 = print_time(EC,t1,"read fcidump",1)
+  if fcidump != ""
+    # read fcidump intergrals
+    EC.fd = read_fcidump(fcidump)
+    t1 = print_time(EC,t1,"read fcidump",1)
+  end
   println(size(EC.fd.int2))
   norb = headvar(EC.fd, "NORB")
   nelec = headvar(EC.fd, "NELEC")
diff --git a/src/bohf.jl b/src/bohf.jl
new file mode 100644
index 0000000..5f18d1a
--- /dev/null
+++ b/src/bohf.jl
@@ -0,0 +1,110 @@
+""" bi-orthogonal Hartree-Fock method
+    (using a similarity-transformed FciDump)
+"""
+module BOHF
+using LinearAlgebra, TensorOperations, Printf
+using ..ElemCo.ECInfos
+using ..ElemCo.TensorTools
+using ..ElemCo.FciDump
+using ..ElemCo.Focks
+using ..ElemCo.DIIS
+
+export bohf, bouhf
+
+""" bo-hf on fcidump"""
+function bohf(EC::ECInfo)
+  println("Bi-orthogonal Hartree-Fock")
+  SP = EC.space
+  norb = length(SP[':'])
+  diis = Diis(EC.scr)
+  thren = sqrt(EC.options.scf.thr)*0.1
+  Enuc = EC.fd.int0
+  cMOl = Matrix(I, norb, norb)
+  cMOr = Matrix(I, norb, norb)
+  ϵ = zeros(norb)
+  hsmall = integ1(EC.fd,SCα)
+  EHF = 0.0
+  previousEHF = 0.0
+  println("Iter     Energy      DE          Res         Time")
+  t0 = time_ns()
+  for it=1:EC.options.scf.maxit
+    fock = gen_fock(EC,cMOl,cMOr)
+    cMOl2 = cMOl[:,SP['o']]
+    cMOr2 = cMOr[:,SP['o']]
+    fhsmall = fock + hsmall
+    @tensoropt efhsmall = scalar(cMOl2[p,i]*fhsmall[p,q]*cMOr2[q,i])
+    EHF = efhsmall + Enuc
+    ΔE = EHF - previousEHF 
+    previousEHF = EHF
+    den2 = cMOl2*cMOr2'
+    Δfock = den2'*fock - fock*den2'
+    var = sum(abs2,Δfock)
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt
+    if abs(ΔE) < thren && var < EC.options.scf.thr
+      break
+    end
+    fock, = perform(diis,[fock],[Δfock])
+    ϵ,cMOr = eigen(fock)
+    cMOl = (inv(cMOr))'
+    # display(ϵ)
+  end
+  println("BO-HF energy: ", EHF)
+  return EHF, ϵ, cMOl, cMOr
+end
+
+""" bo-uhf on fcidump"""
+function bouhf(EC::ECInfo)
+  println("Bi-orthogonal unrestricted Hartree-Fock")
+  SP = EC.space
+  norb = length(SP[':'])
+  diis = Diis(EC.scr)
+  thren = sqrt(EC.options.scf.thr)*0.1
+  Enuc = EC.fd.int0
+  # 1: alpha, 2: beta (cMOs can become complex(?))
+  cMOl = Any[Matrix(I, norb, norb), Matrix(I, norb, norb)]
+  cMOr = deepcopy(cMOl)
+  ϵ = Any[zeros(norb), zeros(norb)]
+  hsmall = [integ1(EC.fd,SCα), integ1(EC.fd,SCβ)]
+  EHF = 0.0
+  previousEHF = 0.0
+  println("Iter     Energy      DE          Res         Time")
+  t0 = time_ns()
+  for it=1:EC.options.scf.maxit
+    fock = gen_ufock(EC,cMOl,cMOr)
+    efhsmall = [0.0, 0.0]
+    Δfock = Any[zeros(norb,norb), zeros(norb,norb)]
+    var = 0.0
+    for (ispin, sp) = enumerate(['o', 'O'])
+      cMOlo = cMOl[ispin][:,SP[sp]]
+      cMOro = cMOr[ispin][:,SP[sp]]
+      fhsmall = fock[ispin] + hsmall[ispin]
+      @tensoropt efh = 0.5*scalar(cMOlo[p,i]*fhsmall[p,q]*cMOro[q,i])
+      efhsmall[ispin] = efh
+      den = cMOlo*cMOro'
+      Δfock[ispin] = den'*fock[ispin] - fock[ispin]*den'
+      var += sum(abs2,Δfock[ispin])
+    end
+    EHF = efhsmall[1] + efhsmall[2] + Enuc
+    ΔE = EHF - previousEHF 
+    previousEHF = EHF
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt
+    if abs(ΔE) < thren && var < EC.options.scf.thr
+      break
+    end
+    fock = perform(diis,fock,Δfock)
+    for ispin = 1:2
+      ϵ[ispin],cMOr[ispin] = eigen(fock[ispin])
+      cMOl[ispin] = (inv(cMOr[ispin]))'
+    end
+    # display(ϵ)
+  end
+  println("BO-UHF energy: ", EHF)
+  return EHF, ϵ, cMOl, cMOr
+end
+
+
+
+
+end # module BOHF
\ No newline at end of file
diff --git a/src/dfhf.jl b/src/dfhf.jl
index 70321ef..3f8e42a 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -151,6 +151,7 @@ function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
   ϵ = zeros(size(cMO,1))
   hsmall = load(EC,"hsmall")
   sao = load(EC,"sao")
+  # display(sao)
   SP = EC.space
   EHF = 0.0
   previousEHF = 0.0
diff --git a/src/dump.jl b/src/dump.jl
index 620fa73..75385d5 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -8,11 +8,13 @@ module FciDump
 
 # using LinearAlgebra
 # using NPZ
+using TensorOperations
 using Parameters
 using Printf
 using ..ElemCo.MNPY
 
-export FDump, read_fcidump, write_fcidump, headvar, SpinCase, SCα, SCβ, SCαβ, integ1, integ2, uppertriangular
+export FDump, read_fcidump, write_fcidump, transform_fcidump
+export headvar, SpinCase, SCα, SCβ, SCαβ, integ1, integ2, uppertriangular
 
 # optional variables which won't be written if =0
 const FDUMP_OPTIONAL=["IUHF", "ST", "III"]
@@ -209,6 +211,19 @@ function uppertriangular(i1,i2,i3)
   return i1+i2*(i2-1)÷2+(i3+1)*i3*(i3-1)÷6
 end
 
+""" return range for the upper triangular index (i1 <= i2) for a given i2 """
+function uppertriangular_range(i2)
+  return (i2*(i2-1)÷2+1):(i2*(i2+1)÷2)
+end
+""" return index of diagonal of upper triangular index (i1 <= i2) for a given i2 """
+function uppertriangular_diagonal(i2)
+  return (i2*(i2+1)÷2)
+end
+""" return range for the upper triangular index without diagonal (i1 < i2) for a given i2 """
+function strict_uppertriangular_range(i2)
+  return (i2*(i2-1)÷2+1):(i2*(i2+1)÷2-1)
+end
+
 """for not ab: particle symmetry is assumed.
    Integrals are stored in physcal notation.
    if triang: the last two indices are stored as a single upper triangular index
@@ -554,4 +569,96 @@ function write_integrals1(int1, fdf, tol, simtra)
   end
 end
 
+""" transform integrals to new basis using Tl and Tr transformation matrices. 
+    For UHF fcidump, Tl and Tr are arrays of matrices for α and β spin."""
+function transform_fcidump(fd::FDump, Tl::AbstractArray, Tr::AbstractArray) 
+  if length(Tl) == 2 && typeof(Tl[1]) <: AbstractArray
+    genuhfdump = true
+  else
+    genuhfdump = false
+    @assert !fd.uhf # from uhf fcidump can generate only uhf fcidump
+  end
+  if fd.uhf
+    fd.int2aa = transform_int2(fd.int2aa, Tl[1], Tl[1], Tr[1], Tr[1], fd.triang, fd.triang)
+    fd.int2bb = transform_int2(fd.int2bb, Tl[2], Tl[2], Tr[2], Tr[2], fd.triang, fd.triang)
+    fd.int2ab = transform_int2(fd.int2ab, Tl[1], Tl[2], Tr[1], Tr[2], false, false)
+    fd.int1a = transform_int1(fd.int1a, Tl[1], Tr[1])
+    fd.int1b = transform_int1(fd.int1b, Tl[2], Tr[2])
+  elseif genuhfdump
+    # change fcidump from rhf to uhf format
+    fd.int2aa = transform_int2(fd.int2, Tl[1], Tl[1], Tr[1], Tr[1], fd.triang, fd.triang)
+    fd.int2bb = transform_int2(fd.int2, Tl[2], Tl[2], Tr[2], Tr[2], fd.triang, fd.triang)
+    fd.int2ab = transform_int2(fd.int2, Tl[1], Tl[2], Tr[1], Tr[2], fd.triang, false)
+    fd.int1a = transform_int1(fd.int1, Tl[1], Tr[1])
+    fd.int1b = transform_int1(fd.int1, Tl[2], Tr[2])
+    fd.int2 = []
+    fd.int1 = []
+    fd.head["IUHF"] = [1]
+    fd.uhf = true
+  else
+    fd.int2 = transform_int2(fd.int2, Tl, Tl, Tr, Tr, fd.triang, fd.triang)
+    fd.int1 = transform_int1(fd.int1, Tl, Tr)
+  end
+end
+
+"""transform 2-e integrals to new basis 
+   <pq|rs> = <p'q'|r's'> * Tl[p',p] * Tl2[q',q] * Tr[r',r] * Tr2[s',s]
+   if triang: the last two indices are stored as a single upper triangular index
+"""
+function transform_int2(int2::AbstractArray, Tl::AbstractArray, Tl2::AbstractArray, 
+                        Tr::AbstractArray, Tr2::AbstractArray, triang_in, triang_out)
+  norb = size(int2,1)
+  if triang_in && triang_out
+    int2t = zeros(norb,norb,norb*(norb+1)÷2)
+    int_3i = zeros(norb,norb,norb)
+    for s = 1:norb
+      rs = strict_uppertriangular_range(s)
+      rrange = 1:s-1
+      if length(rs) > 0
+        @tensoropt int_3i[p,q,r] = int2[:,:,rs][p',q',r'] * Tl[p',p] * Tl2[q',q] * Tr[rrange,:][r',r]
+      end
+      # contribution from the diagonal <p'q'|s's'> 
+      ss = uppertriangular_diagonal(s)
+      @tensoropt int_3i[p,q,r] += 0.5*int2[:,:,ss][p',q'] * Tl[p',p] * Tl2[q',q] * Tr[s,:][r]
+      for s1 = 1:norb
+        rs1 = uppertriangular_range(s1)
+        rrange = 1:s1
+        Tr2ss1 = Tr2[s,s1]
+        @tensoropt int2t[:,:,rs1][p,q,r] += int_3i[:,:,rrange][p,q,r] * Tr2ss1
+        @tensoropt int2t[:,:,rs1][p,q,r] += int_3i[:,:,s1][q,p] * Tr2[s,rrange][r]
+      end
+    end
+  elseif triang_in && ! triang_out
+    int2t = zeros(norb,norb,norb,norb)
+    int_3i = zeros(norb,norb,norb)
+    int_3i2 = zeros(norb,norb,norb)
+    for s = 1:norb
+      rs = strict_uppertriangular_range(s)
+      rrange = 1:s-1
+      if length(rs) > 0
+        @tensoropt int_3i[p,q,r] = int2[:,:,rs][p',q',r'] * Tl[p',p] * Tl2[q',q] * Tr[rrange,:][r',r]
+        @tensoropt int_3i2[p,q,r] = int2[:,:,rs][p',q',r'] * Tl2[p',p] * Tl[q',q] * Tr2[rrange,:][r',r]
+      end
+      # contribution from the diagonal <p'q'|s's'> 
+      ss = uppertriangular_diagonal(s)
+      @tensoropt int_3i[p,q,r] += 0.5*int2[:,:,ss][p',q'] * Tl[p',p] * Tl2[q',q] * Tr[s,:][r]
+      @tensoropt int_3i2[p,q,r] += 0.5*int2[:,:,ss][p',q'] * Tl2[p',p] * Tl[q',q] * Tr2[s,:][r]
+
+      @tensoropt int2t[p,q,r,s'] += int_3i[p,q,r] * Tr2[s,:][s']
+      @tensoropt int2t[p,q,r,s'] += int_3i2[q,p,s'] * Tr[s,:][r]
+    end
+  elseif !triang_in && triang_out
+    error("Can't transform from non-triangular to triangular")
+  else
+    @tensoropt int2t[p,q,r,s] := int2[p',q',r',s']*Tl[p',p]*Tl2[q',q]*Tr[r',r]*Tr2[s',s]
+  end
+  return int2t
+end
+
+""" transform 1-el. integrals """
+function transform_int1(int1::AbstractArray, Tl::AbstractArray,  Tr::AbstractArray)
+  @tensoropt int1t[p,q] := int1[p',q'] * Tl[p',p] * Tr[q',q]
+  return int1t
+end
+
 end #module
diff --git a/src/fock.jl b/src/fock.jl
index 71f4997..dc092c9 100644
--- a/src/fock.jl
+++ b/src/fock.jl
@@ -12,7 +12,7 @@ using ..ElemCo.ECInfos
 using ..ElemCo.TensorTools
 using ..ElemCo.FciDump
 
-export gen_fock
+export gen_fock, gen_ufock
 
 """ calc closed-shell fock matrix """
 function gen_fock(EC::ECInfo)
@@ -49,5 +49,46 @@ function gen_fock(EC::ECInfo, spincase::SpinCase)
   return fock, ϵo, ϵv
 end
 
+""" calc fock matrix for non-fcidump orbitals """
+function gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)
+  occ2 = EC.space['o']
+  @assert EC.space['o'] == EC.space['O'] # closed-shell
+  CMOl2 = CMOl[:,occ2]
+  CMOr2 = CMOr[:,occ2]
+  @tensoropt begin 
+    fock[p,q] := integ1(EC.fd,SCα)[p,q] 
+    fock[p,q] += 2.0*ints2(EC,"::::",SCα)[p,r,q,s] * (CMOl2[r,i]*CMOr2[s,i])
+    fock[p,q] -= ints2(EC,"::::",SCα)[p,r,s,q] * CMOl2[r,i]*CMOr2[s,i]
+  end
+  return fock
+end
+""" calc UHF fock matrix for non-fcidump orbitals """
+function gen_fock(EC::ECInfo, spincase::SpinCase, CMOl::AbstractArray, CMOr::AbstractArray,
+                  CMOlOS::AbstractArray, CMOrOS::AbstractArray)
+  if spincase == SCα
+    CMOlOSo = CMOlOS[:,EC.space['O']]
+    CMOrOSo = CMOrOS[:,EC.space['O']]
+    @tensoropt fock[p,q] := ints2(EC,"::::",SCαβ)[p,r,q,s]*(CMOlOSo[r,i]*CMOrOSo[s,i])
+    spo = 'o'
+  else
+    CMOlOSo = CMOlOS[:,EC.space['o']]
+    CMOrOSo = CMOrOS[:,EC.space['o']]
+    @tensoropt fock[p,q] := ints2(EC,"::::",SCαβ)[r,p,s,q]*(CMOlOSo[r,i]*CMOrOSo[s,i])
+    spo = 'O'
+  end
+  occ = EC.space[spo]
+  CMOlo = CMOl[:,occ]
+  CMOro = CMOr[:,occ]
+  @tensoropt begin 
+    fock[p,q] += integ1(EC.fd,spincase)[p,q] 
+    fock[p,q] += ints2(EC,"::::",spincase)[p,r,q,s] * (CMOlo[r,i]*CMOro[s,i])
+    fock[p,q] -= ints2(EC,"::::",spincase)[p,r,s,q] * CMOlo[r,i]*CMOro[s,i]
+  end
+  return fock
+end
+
+function gen_ufock(EC::ECInfo, cMOl::AbstractArray, cMOr::AbstractArray)
+  return [gen_fock(EC,SCα, cMOl[1],cMOr[1], cMOl[2],cMOr[2]), gen_fock(EC,SCβ, cMOl[2],cMOr[2], cMOl[1],cMOr[1])]
+end
 
 end #module
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index 8d03c8c..6f22bcf 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -4,6 +4,7 @@ EHF_test   = -76.298014304953
 EMP2_test  =  -0.069545740864
 ECCSD_test =  -0.082041632192
 EDCSD_test =  -0.082498102641
+EBODCSD_test =  -0.0852347071335213
 
 fcidump = joinpath(@__DIR__,"H2O_ST1.FCIDUMP")
 
@@ -16,4 +17,13 @@ EHF, EMP2, ECCSD = ECdriver(EC, "ccsd"; fcidump)
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
+using ElemCo.BOHF
+#setup_scratch_and_fcidump(EC, fcidump)
+EBOHF, ϵ,CMOl,CMOr = bohf(EC)
+transform_fcidump(EC.fd, CMOl, CMOr)
+EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")
+@test abs(EBOHF-EHF) < epsilon
+@test abs(EDCSD-EBODCSD_test) < epsilon
+
+
 end

From 302e033f1bf12708f6aca61028ec8310d62c9ad5 Mon Sep 17 00:00:00 2001
From: thoschr <44579943+thoschr@users.noreply.github.com>
Date: Fri, 14 Jul 2023 11:17:42 +0200
Subject: [PATCH 045/213] UCCSD

---
 src/ElemCo.jl         |     92 +-
 src/cc.jl             |    813 +-
 src/diis.jl           |      2 +-
 test/H2OP_UHF.FCIDUMP | 153197 +++++++++++++++++++++++++++++++++++++++
 test/H2O_UHF.FCIDUMP  | 153197 +++++++++++++++++++++++++++++++++++++++
 test/h2o_cation.jl    |     72 +-
 6 files changed, 307248 insertions(+), 125 deletions(-)
 create mode 100644 test/H2OP_UHF.FCIDUMP
 create mode 100644 test/H2O_UHF.FCIDUMP

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 69f46f2..2f95d3b 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -107,6 +107,20 @@ function parse_commandline(EC::ECInfo)
   return fcidump_file, method, occa, occb
 end
 
+function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", use_kext::Bool=true, occa="-", occb="-")
+  EC = ECInfo()
+  fcidump = joinpath(@__DIR__,"..","test",dumpfile)
+  EC.options.cc.maxit = 100
+  EC.options.cc.thr = 1.e-12
+  EC.options.cc.use_kext = use_kext
+  EC.options.cc.calc_d_vvvv = !use_kext
+  EC.options.cc.calc_d_vvvo = !use_kext
+  EC.options.cc.calc_d_vovv = !use_kext
+  EC.options.cc.calc_d_vvoo = !use_kext
+  EHF, EMP2, ECCSD = ECdriver(EC,method; fcidump, occa, occb)
+  return ECCSD
+end
+
 function setup_scratch_and_fcidump(EC::ECInfo, fcidump, occa="-", occb="-" )
   t1 = time_ns()
   # create scratch directory
@@ -200,40 +214,62 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     if ecmethod.theory == "MP"
       continue
     end
-    closed_shell || error("Open-shell methods not implemented yet")
+
     dc = (ecmethod.theory == "DC")
-    if ecmethod.exclevel[1] == FullExc
-      T1 = zeros(size(SP['v'],1),size(SP['o'],1))
-    else
-      T1 = zeros(0)
-    end
+
     if ecmethod.exclevel[4] != NoExc
       error("no quadruples implemented yet...")
     end
-    ECC, T1, T2 = calc_cc(EC, T1, T2, dc)
-    main_name = method_name(T1,dc)
-    println("$main_name correlation energy: ",ECC)
-    println("$main_name total energy: ",ECC+EHF)
-    if ecmethod.exclevel[3] != NoExc
-      do_full_t3 = (ecmethod.exclevel[3] == FullExc || ecmethod.exclevel[3] == PertExcIter)
-      save_pert_t3 = do_full_t3 && EC.options.cc.calc_t3_for_decomposition
-      ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = save_pert_t3)
-      println()
-      println("$main_name[T] total energy: ",ECC+ET3b+EHF)
-      println("$main_name(T) correlation energy: ",ECC+ET3)
-      println("$main_name(T) total energy: ",ECC+ET3+EHF)
-      if do_full_t3
-        cc3 = (ecmethod.exclevel[3] == PertExcIter)
-        ECC, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2, EC.options.cc.calc_t3_for_decomposition, cc3)
-        if cc3
-          main_name = "CC3"
-        else
-          main_name = "DC-CCSDT"
+
+    if closed_shell_method
+      if ecmethod.exclevel[1] == FullExc
+        T1 = zeros(size(SP['v'],1),size(SP['o'],1))
+      else
+        T1 = zeros(0)
+      end
+      ECC, T1, T2 = calc_cc(EC, T1, T2, dc)
+    else
+      if ecmethod.exclevel[1] == FullExc
+        T1a = zeros(size(SP['v'],1),size(SP['o'],1))
+        T1b = zeros(size(SP['V'],1),size(SP['O'],1))
+        if(!EC.options.cc.use_kext)
+          error("open-shell CCSD only implemented with kext")
         end
-        println("$main_name correlation energy: ",ECC)
-        println("$main_name total energy: ",ECC+EHF)
-      end 
+      else
+        T1a = zeros(0)
+        T1b = zeros(0)
+      end
+      ECC, T1a, T1b, T2a, T2b, T2ab = calc_cc(EC,T1a,T1b,T2a,T2b,T2ab,dc)
+    end
+
+    if closed_shell_method
+      main_name = method_name(T1,dc)
+      if ecmethod.exclevel[3] != NoExc
+        do_full_t3 = (ecmethod.exclevel[3] == FullExc || ecmethod.exclevel[3] == PertExcIter)
+        save_pert_t3 = do_full_t3 && EC.options.cc.calc_t3_for_decomposition
+        ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = save_pert_t3)
+        println()
+        println("$main_name[T] total energy: ",ECC+ET3b+EHF)
+        println("$main_name(T) correlation energy: ",ECC+ET3)
+        println("$main_name(T) total energy: ",ECC+ET3+EHF)
+        if do_full_t3
+          cc3 = (ecmethod.exclevel[3] == PertExcIter)
+          ECC, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2, EC.options.cc.calc_t3_for_decomposition, cc3)
+          if cc3
+            main_name = "CC3"
+          else
+            main_name = "DC-CCSDT"
+          end
+          println("$main_name correlation energy: ",ECC)
+          println("$main_name total energy: ",ECC+EHF)
+        end 
+      end
+    else
+      main_name = method_name(T1a,dc)
     end
+
+    println(add2name*"$main_name correlation energy: ",ECC)
+    println(add2name*"$main_name total energy: ",ECC+EHF)
     t1 = print_time(EC, t1,"CC",1)
     if length(method_names) == 1
       if ecmethod.exclevel[3] != NoExc
diff --git a/src/cc.jl b/src/cc.jl
index e5fecc8..69e9ae0 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -124,6 +124,35 @@ function calc_hylleraas(EC::ECInfo, T1,T2,R1,R2)
   return ET2
 end
 
+function calc_hylleraas4spincase(EC::ECInfo, o1,v1,o2,v2, T1, T2, R1, R2, fov)
+  SP = EC.space
+  int2 = ints2(EC,o1*o2*v1*v2)
+  if o1 == o2
+    fac = 0.5
+  else
+    fac = 1.0
+  end
+  @tensoropt begin
+    int2[i,j,a,b] += fac*R2[a,b,i,j]
+    ET2 = fac*scalar(T2[a,b,i,j] * int2[i,j,a,b])
+  end
+  if length(T1) > 0
+    dfock = load(EC,"dfock"*o1)
+    dfov = dfock[SP[o1],SP[v1]] + fov # undressed part should be with factor two
+    @tensoropt ET1 = scalar((0.5*dfov[i,a] + R1[a,i])*T1[a,i])
+    ET2 += ET1
+  end
+  return ET2
+end
+
+function calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b, R2ab)
+  SP = EC.space
+  Eh = calc_hylleraas4spincase(EC, 'o','v','o','v', T1a, T2a, R1a, R2a, EC.fock[SP['o'],SP['v']])
+  Eh += calc_hylleraas4spincase(EC, 'O','V','O','V', T1b, T2b, R1b, R2b, EC.fockb[SP['O'],SP['V']])
+  Eh += calc_hylleraas4spincase(EC, 'o','v','O','V', Float64[], T2ab, Float64[], R2ab, Float64[])
+  return Eh
+end
+
 function calc_singles_norm(T1)
   @tensor NormT1 = 2.0*scalar(T1[a,i]*T1[a,i])
   return NormT1
@@ -155,7 +184,6 @@ end
     The singles and orbspaces for first and second electron are T1,o1,v1 and T12,o2,v2, respectively."""
 function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char)
   t1 = time_ns()
-  SP = EC.space
   mixed = (o1 != o2)
   # first make half-transformed integrals
   if EC.options.cc.calc_d_vvvv
@@ -170,12 +198,10 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   end
   # <ik|j \hat l>
   hd_oooo = ints2(EC,o1*o2*o1*o2)
-  oovo = ints2(EC,o1*o2*v1*o2)
-  @tensoropt hd_oooo[j,i,l,k] += oovo[i,j,d,l] * T12[d,k]
-  oovo = nothing
+  ooov = ints2(EC,o1*o2*o1*v2)
+  @tensoropt hd_oooo[i,j,k,l] += ooov[i,j,k,d] * T12[d,l]
+  ooov = nothing
   t1 = print_time(EC,t1,"dress hd_"*o1*o2*o1*o2,3)
-  if mixed
-  end
   if EC.options.cc.calc_d_vvoo
     # <a\hat c|j \hat l>
     hd_vvoo = ints2(EC,v1*v2*o1*o2)
@@ -198,10 +224,20 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   hd_vooo = ints2(EC,v1*o2*o1*o2)
   vovo = ints2(EC,v1*o2*v1*o2)
   @tensoropt begin
-    hd_vooo[a,k,j,l] -= hd_oooo[k,i,l,j] * T1[a,i]
+    hd_vooo[a,k,j,l] -= hd_oooo[i,k,j,l] * T1[a,i]
     hd_vooo[a,k,j,l] += vovo[a,k,b,l] * T1[b,j]
   end
   t1 = print_time(EC,t1,"dress hd_"*v1*o2*o1*o2,3)
+  if mixed
+    # <k\hat a | l\hat j )
+    hd_ovoo = ints2(EC,o1*v2*o1*o2)
+    ovov = ints2(EC,o1*v2*o1*v2)
+    @tensoropt begin
+      hd_ovoo[k,a,l,j] -= hd_oooo[k,i,l,j] * T12[a,i]
+      hd_ovoo[k,a,l,j] += ovov[k,a,l,b] * T12[b,j]
+    end
+    t1 = print_time(EC,t1,"dress hd_"*o1*v2*o1*o2,3)
+  end
   # some of the fully dressing moved here...
   # <ki\hat|dj>
   d_oovo = ints2(EC,o1*o2*v1*o2)
@@ -210,19 +246,49 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   save(EC,"d_"*o1*o2*v1*o2,d_oovo)
   t1 = print_time(EC,t1,"dress d_"*o1*o2*v1*o2,3)
   # <ak\hat|jd>
-  d_voov = ints2(EC,v1*o2*o1*v2)
   vovv = ints2(EC,v1*o2*v1*v2)
-  @tensoropt begin
-    d_voov[a,k,j,d] -= d_oovo[k,i,d,j] * T1[a,i] #todo
-    d_voov[a,k,j,d] += vovv[a,k,b,d] * T1[b,j]
+  d_voov = ints2(EC,v1*o2*o1*v2)
+  if mixed
+    # <oo|ov>
+    oOvV = ints2(EC,o1*o2*v1*v2)
+    d_ooov = ints2(EC,o1*o2*o1*v2)
+    @tensoropt d_ooov[k,l,j,d] += oOvV[k,l,b,d] * T1[b,j]
+    oOvV = nothing
+    save(EC,"d_"*o1*o2*o1*v2,d_ooov)
+    t1 = print_time(EC,t1,"dress d_"*o1*o2*o1*v2,3)
+    @tensoropt begin
+      d_voov[a,i,j,d] -= d_ooov[k,i,j,d] * T1[a,k]
+      d_voov[a,i,j,d] += vovv[a,i,b,d] * T1[b,j]
+    end
+    save(EC,"d_"*v1*o2*o1*v2,d_voov)
+  else
+    @tensoropt begin
+      d_voov[a,k,j,d] -= d_oovo[k,i,d,j] * T1[a,i]
+      d_voov[a,k,j,d] += vovv[a,k,b,d] * T1[b,j]
+    end
+    save(EC,"d_"*v1*o2*o1*v2,d_voov)
   end
-  save(EC,"d_"*v1*o2*o1*v2,d_voov)
   t1 = print_time(EC,t1,"dress d_"*v1*o2*o1*v2,3)
   # finish half-dressing
   # <ak|b \hat l>
   hd_vovo = ints2(EC,v1*o2*v1*o2)
   @tensoropt hd_vovo[a,k,b,l] += vovv[a,k,b,d] * T12[d,l]
   vovv = nothing
+  if mixed
+    # <k\hat a|dj>
+    ovvv = ints2(EC,o1*v2*v1*v2)
+    d_ovvo = ints2(EC,o1*v2*v1*o2)
+    @tensoropt begin
+      d_ovvo[i,A,b,J] -= d_oovo[i,K,b,J] * T12[A,K]
+      d_ovvo[i,A,b,J] += ovvv[i,A,b,C] * T12[C,J]
+    end
+    save(EC,"d_"*o1*v2*v1*o2,d_ovvo)
+    t1 = print_time(EC,t1,"dress d_"*o1*v2*v1*o2,3)
+
+    hd_ovov = ints2(EC,o1*v2*o1*v2)
+    @tensoropt hd_ovov[k,a,l,b] += ovvv[k,a,d,b] * T1[d,l]
+    ovvv = nothing
+  end
   t1 = print_time(EC,t1,"dress hd_"*v1*o2*v1*o2,3)
   if EC.options.cc.calc_d_vvvo
     # <a\hat c|b \hat l>
@@ -232,9 +298,18 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
       hd_vvvo[a,c,b,l] -= hd_vovo[a,k,b,l] * T12[c,k]
       hd_vvvo[a,c,b,l] += vvvv[a,c,b,d] * T12[d,l]
     end
-    vvvv = nothing
     save(EC,"hd_"*v1*v2*v1*o2,hd_vvvo)
     hd_vvvo = nothing
+    if mixed
+      hd_vvov = ints2(EC,v1*v2*o1*v2)
+      @tensoropt begin
+        hd_vvov[a,c,l,b] -= hd_ovov[k,c,l,b] * T1[a,k]
+        hd_vvov[a,c,l,b] += vvvv[a,c,d,b] * T1[d,l]
+      end
+      save(EC,"hd_"*v1*v2*o1*v2,hd_vvov)
+      hd_vvov = nothing
+    end
+    vvvv = nothing
     t1 = print_time(EC,t1,"dress hd_"*v1*v2*v1*o2,3)
   end
 
@@ -245,6 +320,13 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     @tensoropt d_vovv[a,k,b,d] -= oovv[i,k,b,d] * T1[a,i]
     save(EC,"d_"*v1*o2*v1*v2,d_vovv)
     t1 = print_time(EC,t1,"dress d_"*v1*o2*v1*v2,3)
+    if mixed
+      d_vovv = nothing
+      d_ovvv = ints2(EC,o1*v2*v1*v2)
+      @tensoropt d_ovvv[i,b,a,c] -= oovv[i,j,a,c] * T12[b,j]
+      save(EC,"d_"*o1*v2*v1*v2,d_ovvv)
+      t1 = print_time(EC,t1,"dress d_"*o1*v2*v1*v2,3)
+    end
   end
   oovv = nothing
   if EC.options.cc.calc_d_vvvv
@@ -253,8 +335,13 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     if !EC.options.cc.calc_d_vovv
       error("for calc_d_vvvv calc_d_vovv has to be True")
     end
-    @tensoropt d_vvvv[a,c,b,d] -= d_vovv[c,i,d,b] * T1[a,i] #todo
-    d_vovv = nothing
+    if !mixed
+      @tensoropt d_vvvv[a,c,b,d] -= d_vovv[c,i,d,b] * T1[a,i]
+      d_vovv = nothing
+    else
+      @tensoropt d_vvvv[a,c,b,d] -= d_ovvv[i,c,b,d] * T1[a,i]
+      d_ovvv = nothing
+    end
     save(EC,"d_"*v1*v2*v1*v2,d_vvvv)
     d_vvvv = nothing
     t1 = print_time(EC,t1,"dress d_"*v1*v2*v1*v2,3)
@@ -263,19 +350,43 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   d_vovo = hd_vovo
   @tensoropt d_vovo[a,k,b,l] -= d_oovo[i,k,b,l] * T1[a,i]
   save(EC,"d_"*v1*o2*v1*o2,d_vovo)
+  hd_vovo = nothing
   d_vovo = nothing
+  if mixed
+    d_ovov = hd_ovov
+    @tensoropt d_ovov[k,a,l,b] -= d_ooov[k,i,l,b] * T12[a,i]
+    save(EC,"d_"*o1*v2*o1*v2,d_ovov)
+    hd_ovov = nothing
+    d_ovov = nothing
+  end
   t1 = print_time(EC,t1,"dress d_"*v1*o2*v1*o2,3)
   # <aj\hat|kl>
   d_vooo = hd_vooo
   @tensoropt d_vooo[a,k,j,l] += d_voov[a,k,j,d] * T12[d,l]
   save(EC,"d_"*v1*o2*o1*o2,d_vooo)
+  if mixed
+    d_ovoo = hd_ovoo
+    @tensoropt d_ovoo[k,a,l,j] += d_ovvo[k,a,d,j] * T1[d,l]
+    save(EC,"d_"*o1*v2*o1*o2,d_ovoo)
+  end
   t1 = print_time(EC,t1,"dress d_"*v1*o2*o1*o2,3)
   if EC.options.cc.calc_d_vvvo
     # <ab\hat|cl>
-    d_vvvo = load(EC,"hd_"*v1*v2*v1*o2)
-    @tensoropt d_vvvo[a,c,b,l] -= d_voov[c,i,l,b] * T1[a,i] #todo
-    save(EC,"d_"*v1*v2*v1*o2,d_vvvo)
-    d_vvvo = nothing
+    if !mixed
+      d_vvvo = load(EC,"hd_"*v1*v2*v1*o2)
+      @tensoropt d_vvvo[a,c,b,l] -= d_voov[c,i,l,b] * T1[a,i]
+      save(EC,"d_"*v1*v2*v1*o2,d_vvvo)
+      d_vvvo = nothing
+    else
+      d_vvvo = load(EC,"hd_"*v1*v2*v1*o2)
+      @tensoropt d_vvvo[c,a,b,l] -= d_ovvo[i,a,b,l] * T1[c,i]
+      save(EC,"d_"*v1*v2*v1*o2,d_vvvo)
+      d_vvvo = nothing
+      d_vvov = load(EC,"hd_"*v1*v2*o1*v2)
+      @tensoropt d_vvov[a,c,l,b] -= d_voov[a,i,l,b] * T1[c,i]
+      save(EC,"d_"*v1*v2*o1*v2,d_vvov)
+      d_vvov = nothing
+    end
     t1 = print_time(EC,t1,"dress d_"*v1*v2*v1*o2,3)
   end
   # <ij\hat|kl>
@@ -290,34 +401,90 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     # <ac\hat|jl>
     d_vvoo = load(EC,"hd_"*v1*v2*o1*o2)
     hd_vvvo = load(EC,"hd_"*v1*v2*v1*o2)
-    @tensoropt begin
-      d_vvoo[a,c,j,l] += hd_vvvo[a,c,b,l] * T1[b,j]
-      hd_vvvo = nothing
-      d_vvoo[a,c,j,l] -= d_vooo[c,i,l,j] * T1[a,i] #todo
+    @tensoropt d_vvoo[a,c,j,l] += hd_vvvo[a,c,b,l] * T1[b,j]
+    hd_vvvo = nothing
+    if !mixed
+      @tensoropt d_vvoo[a,c,j,l] -= d_vooo[c,i,l,j] * T1[a,i] 
+    else
+      @tensoropt d_vvoo[a,c,j,l] -= d_ovoo[i,c,j,l] * T1[a,i] 
     end
     save(EC,"d_"*v1*v2*o1*o2,d_vvoo)
+    d_vvoo = nothing
     t1 = print_time(EC,t1,"dress d_"*v1*v2*o1*o2,3)
   end
+end
+
+""" dress the fock matrix (closed-shell) """
+function dress_fock_closedshell(EC::ECInfo, T1)
+  t1 = time_ns()
+  SP = EC.space
   # dress 1-el part
   d_int1 = deepcopy(integ1(EC.fd))
+  # display(d_int1[SP['v'],SP['o']])
+  dinter = ints1(EC,":v")
+  @tensoropt d_int1[:,SP['o']][p,j] += dinter[p,b] * T1[b,j]
+  dinter = d_int1[SP['o'],:]
+  @tensoropt d_int1[SP['v'],:][b,p] -= dinter[j,p] * T1[b,j]
+  # display(d_int1[SP['v'],SP['o']])
+  save(EC,"dint1o",d_int1)
+  t1 = print_time(EC,t1,"dress int1",3)
+
+  # calc dressed fock
+  dfock = d_int1
+  d_oooo = load(EC,"d_oooo")
+  d_vooo = load(EC,"d_vooo")
+  d_oovo = load(EC,"d_oovo")
+  @tensoropt begin
+    foo[i,j] := 2.0*d_oooo[i,k,j,k] - d_oooo[i,k,k,j]
+    fvo[a,i] := 2.0*d_vooo[a,k,i,k] - d_vooo[a,k,k,i]
+    fov[i,a] := 2.0*d_oovo[i,k,a,k] - d_oovo[k,i,a,k]
+  end
+  d_vovo = load(EC,"d_vovo")
+  @tensoropt fvv[a,b] := 2.0*d_vovo[a,k,b,k]
+  d_vovo = nothing
+  d_voov = load(EC,"d_voov")
+  @tensoropt fvv[a,b] -= d_voov[a,k,k,b]
+  dfock[SP['o'],SP['o']] += foo
+  dfock[SP['v'],SP['o']] += fvo
+  dfock[SP['o'],SP['v']] += fov
+  dfock[SP['v'],SP['v']] += fvv
+
+  save(EC,"dfocko",dfock)
+  t1 = print_time(EC,t1,"dress fock",3)
+end
+""" dress the fock matrix (same-spin part) """
+function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
+  t1 = time_ns()
+  SP = EC.space
+  if isuppercase(o1)
+    spin = SCβ
+  else
+    spin = SCα
+  end
+  # dress 1-el part
+  d_int1 = deepcopy(integ1(EC.fd,spin))
   dinter = ints1(EC,":"*v1)
   @tensoropt d_int1[:,SP[o1]][p,j] += dinter[p,b] * T1[b,j]
   dinter = d_int1[SP[o1],:]
   @tensoropt d_int1[SP[v1],:][b,p] -= dinter[j,p] * T1[b,j]
   save(EC,"dint1"*o1,d_int1)
   t1 = print_time(EC,t1,"dress int1",3)
-
   # calc dressed fock
   dfock = d_int1
+  d_oooo = load(EC,"d_"*o1*o1*o1*o1)
+  d_vooo = load(EC,"d_"*v1*o1*o1*o1)
+  d_oovo = load(EC,"d_"*o1*o1*v1*o1)
   @tensoropt begin
-    foo[i,j] := 2.0*d_oooo[i,k,j,k] - d_oooo[i,k,k,j]
-    fvo[a,i] := 2.0*d_vooo[a,k,i,k] - d_vooo[a,k,k,i]
-    fov[i,a] := 2.0*d_oovo[i,k,a,k] - d_oovo[k,i,a,k]
-    d_vovo = load(EC,"d_"*v1*o2*v1*o2)
-    fvv[a,b] := 2.0*d_vovo[a,k,b,k]
-    d_vovo = nothing
-    fvv[a,b] -= d_voov[a,k,k,b]
+    foo[i,j] := d_oooo[i,k,j,k] - d_oooo[i,k,k,j]
+    fvo[a,i] := d_vooo[a,k,i,k] - d_vooo[a,k,k,i]
+    fov[i,a] := d_oovo[i,k,a,k] - d_oovo[k,i,a,k] 
   end
+  d_vovo = load(EC,"d_"*v1*o1*v1*o1)
+  @tensoropt fvv[a,b] := d_vovo[a,k,b,k]
+  d_vovo = nothing
+  d_voov = load(EC,"d_"*v1*o1*o1*v1)
+  @tensoropt fvv[a,b] -= d_voov[a,k,k,b]
+  d_voov = nothing
   dfock[SP[o1],SP[o1]] += foo
   dfock[SP[v1],SP[o1]] += fvo
   dfock[SP[o1],SP[v1]] += fov
@@ -327,19 +494,68 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   t1 = print_time(EC,t1,"dress fock",3)
 end
 
+""" dress the fock matrix (opposite-spin part) """
+function dress_fock_oppositespin(EC::ECInfo)
+  t1 = time_ns()
+  SP = EC.space
+  d_oooo = load(EC,"d_oOoO")
+  @tensoropt begin
+    foo[i,j] := d_oooo[i,k,j,k]
+    fOO[i,j] := d_oooo[k,i,k,j]
+  end
+  d_oooo = nothing
+  d_vooo = load(EC,"d_vOoO")
+  @tensoropt fvo[a,i] := d_vooo[a,k,i,k]
+  d_vooo = nothing
+  d_ovoo = load(EC,"d_oVoO")
+  @tensoropt fVO[a,i] := d_ovoo[k,a,k,i]
+  d_ovoo = nothing
+  d_oovo = load(EC,"d_oOvO")
+  @tensoropt fov[i,a] := d_oovo[i,k,a,k]
+  d_oovo = nothing
+  d_ooov = load(EC,"d_oOoV")
+  @tensoropt fOV[i,a] := d_ooov[k,i,k,a]
+  d_ooov = nothing
+  d_vovo = load(EC,"d_vOvO")
+  @tensoropt fvv[a,b] := d_vovo[a,k,b,k]
+  d_vovo = nothing
+  d_ovov = load(EC,"d_oVoV")
+  @tensoropt fVV[a,b] := d_ovov[k,a,k,b]
+  d_ovov = nothing
+
+  dfocka = load(EC,"dfocko")
+  dfocka[SP['o'],SP['o']] += foo
+  dfocka[SP['o'],SP['v']] += fov
+  dfocka[SP['v'],SP['o']] += fvo
+  dfocka[SP['v'],SP['v']] += fvv
+  save(EC,"dfocko",dfocka)
+
+  dfockb = load(EC,"dfockO")
+  dfockb[SP['O'],SP['O']] += fOO
+  dfockb[SP['O'],SP['V']] += fOV
+  dfockb[SP['V'],SP['O']] += fVO
+  dfockb[SP['V'],SP['V']] += fVV
+  save(EC,"dfock"*'O',dfockb)
+end
+
 """dress integrals with singles"""
-function calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[])
+function calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[]) #todo add closed-shell bool
   if length(T1b) == 0
     calc_dressed_ints(EC,T1a,T1a,'o','v','o','v')
+    dress_fock_closedshell(EC,T1a)
   else
     calc_dressed_ints(EC,T1a,T1a,'o','v','o','v')
     calc_dressed_ints(EC,T1b,T1b,'O','V','O','V')
     calc_dressed_ints(EC,T1a,T1b,'o','v','O','V')
+    dress_fock_samespin(EC,T1a,'o','v')
+    dress_fock_samespin(EC,T1b,'O','V')
+    dress_fock_oppositespin(EC)
   end
 end
 
 """save non-dressed integrals in files instead of dressed integrals"""
-function pseudo_dressed_ints(EC::ECInfo)
+function pseudo_dressed_ints(EC::ECInfo, unrestricted = false)
+  #TODO write like in itf with chars as arguments, so three calls for three spin cases...
   t1 = time_ns()
   save(EC,"d_oovo",ints2(EC,"oovo"))
   save(EC,"d_voov",ints2(EC,"voov"))
@@ -360,7 +576,35 @@ function pseudo_dressed_ints(EC::ECInfo)
   end
   save(EC,"dint1"*'o',integ1(EC.fd))
   save(EC,"dfock"*'o',EC.fock)
+  save(EC,"dfock"*'O',EC.fockb)
   t1 = print_time(EC,t1,"pseudo-dressing",3)
+  if unrestricted
+    save(EC,"d_OOVO",ints2(EC,"OOVO"))
+    save(EC,"d_VVOO",ints2(EC,"VVOO"))
+    save(EC,"d_VVVV",ints2(EC,"VVVV"))
+    save(EC,"d_OOOO",ints2(EC,"OOOO"))
+    save(EC,"d_VOOO",ints2(EC,"VOOO"))
+    save(EC,"d_VOOV",ints2(EC,"VOOV"))
+    save(EC,"d_VOVO",ints2(EC,"VOVO"))
+    save(EC,"d_VOVV",ints2(EC,"VOVV"))
+
+    save(EC,"d_oOvO",ints2(EC,"oOvO"))
+    save(EC,"d_oOoV",ints2(EC,"oOoV"))
+    save(EC,"d_vVoO",ints2(EC,"vVoO"))
+    save(EC,"d_vVvV",ints2(EC,"vVvV"))
+    save(EC,"d_oOoO",ints2(EC,"oOoO"))
+    # save(EC,"d_voov",ints2(EC,"voov"))
+    save(EC,"d_oVvO",ints2(EC,"oVvO"))
+    save(EC,"d_vOoV",ints2(EC,"vOoV"))
+    #vovo
+    save(EC,"d_vOvO",ints2(EC,"vOvO"))
+    save(EC,"d_oVoV",ints2(EC,"oVoV"))
+    save(EC,"d_vOoO",ints2(EC,"vOoO"))
+    save(EC,"d_oVoO",ints2(EC,"oVoO"))
+    save(EC,"d_vOvV",ints2(EC,"vOvV"))
+    save(EC,"d_oVvV",ints2(EC,"oVvV"))
+    save(EC,"dint1"*'O',integ1(EC.fd))
+  end
 end
 
 """ Calculate closed-shell MP2 energy and amplitudes. 
@@ -416,6 +660,7 @@ function calc_D2(EC::ECInfo, T1, T2, scalepp = false)
   nocc = length(SP['o'])
   if length(T1) > 0
     D2 = Array{Float64}(undef,norb,norb,nocc,nocc)
+    # D2 = zeros(norb,norb,nocc,nocc)
   else
     D2 = zeros(norb,norb,nocc,nocc)
   end
@@ -437,6 +682,83 @@ function calc_D2(EC::ECInfo, T1, T2, scalepp = false)
   return D2
 end
 
+function calc_D2a(EC::ECInfo, T1a, T2a)
+  SP = EC.space
+  norb = length(SP[':'])
+  nocc = length(SP['o'])
+  if length(T1a) > 0
+    D2a = Array{Float64}(undef,norb,norb,nocc,nocc)
+    # D2a = zeros(norb,norb,nocc,nocc)
+  else
+    D2a = zeros(norb,norb,nocc,nocc)
+  end
+  @tensoropt begin
+    D2a[SP['v'],SP['v'],:,:][a,b,i,j] = T2a[a,b,i,j] 
+    D2a[SP['o'],SP['o'],:,:][i,k,j,l] = Matrix(I,nocc,nocc)[i,j] * Matrix(I,nocc,nocc)[l,k] - Matrix(I,nocc,nocc)[k,j] * Matrix(I,nocc,nocc)[l,i]
+  end
+  if length(T1a) > 0
+    @tensoropt begin
+      D2a[SP['v'],SP['v'],:,:][a,b,i,j] += T1a[a,i] * T1a[b,j] - T1a[b,i] * T1a[a,j]
+      D2a[SP['o'],SP['v'],:,:][j,a,i,k] = Matrix(I,nocc,nocc)[i,j] * T1a[a,k] - Matrix(I,nocc,nocc)[k,j] * T1a[a,i]
+      D2a[SP['v'],SP['o'],:,:][a,j,k,i] = Matrix(I,nocc,nocc)[i,j] * T1a[a,k] - Matrix(I,nocc,nocc)[k,j] * T1a[a,i]
+    end
+  end
+  return D2a
+end
+
+function calc_D2b(EC::ECInfo, T1b, T2b)
+  SP = EC.space
+  norb = length(SP[':'])
+  nocc = length(SP['O'])
+  if length(T1b) > 0
+    D2b = Array{Float64}(undef,norb,norb,nocc,nocc)
+    # D2b = zeros(norb,norb,nocc,nocc)
+  else
+    D2b = zeros(norb,norb,nocc,nocc)
+  end
+  @tensoropt begin
+    D2b[SP['V'],SP['V'],:,:][a,b,i,j] = T2b[a,b,i,j] 
+    D2b[SP['O'],SP['O'],:,:][i,k,j,l] = Matrix(I,nocc,nocc)[i,j] * Matrix(I,nocc,nocc)[l,k] - Matrix(I,nocc,nocc)[k,j] * Matrix(I,nocc,nocc)[l,i]
+  end
+  if length(T1b) > 0
+    @tensoropt begin
+      D2b[SP['V'],SP['V'],:,:][a,b,i,j] += T1b[a,i] * T1b[b,j] - T1b[b,i] * T1b[a,j]
+      D2b[SP['O'],SP['V'],:,:][j,a,i,k] = Matrix(I,nocc,nocc)[i,j] * T1b[a,k] - Matrix(I,nocc,nocc)[k,j] * T1b[a,i]
+      D2b[SP['V'],SP['O'],:,:][a,j,k,i] = Matrix(I,nocc,nocc)[i,j] * T1b[a,k] - Matrix(I,nocc,nocc)[k,j] * T1b[a,i]
+    end
+  end
+  return D2b
+end
+
+function calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp = false)
+  SP = EC.space
+  norb = length(SP[':'])
+  nocca = length(SP['o'])
+  noccb = length(SP['O'])
+  if length(T1a) > 0
+    D2ab = Array{Float64}(undef,norb,norb,nocca,noccb)
+    # D2ab = zeros(norb,norb,nocca,noccb)
+  else
+    D2ab = zeros(norb,norb,nocca,noccb)
+  end
+  @tensoropt begin
+    D2ab[SP['v'],SP['V'],:,:][a,B,i,J] = T2ab[a,B,i,J] 
+    D2ab[SP['o'],SP['O'],:,:][i,k,j,l] = Matrix(I,nocca,nocca)[i,j] * Matrix(I,noccb,noccb)[l,k]
+  end
+  if length(T1a) > 0
+    @tensoropt begin
+      D2ab[SP['v'],SP['V'],:,:][a,b,i,j] += T1a[a,i] * T1b[b,j]
+      D2ab[SP['o'],SP['V'],:,:][j,a,i,k] = Matrix(I,nocca,nocca)[i,j] * T1b[a,k]
+      D2ab[SP['v'],SP['O'],:,:][a,j,k,i] = Matrix(I,noccb,noccb)[i,j] * T1a[a,k]
+    end
+  end
+  if scalepp
+    diagindx = [CartesianIndex(i,i) for i in 1:norb]
+    D2ab[diagindx,:,:] *= 0.5
+  end
+  return D2ab
+end
+
 """
 Calculate CCSD or DCSD residual.
 """
@@ -682,6 +1004,370 @@ function calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
   return En3, Enb3
 end
 
+"""
+Calculate UCCSD or UDCSD residual.
+"""
+function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
+  t1 = time_ns()
+  SP = EC.space
+  linearized::Bool = false
+  if length(T1a) > 0
+    calc_dressed_ints(EC,T1a,T1b)
+    t1 = print_time(EC,t1,"dressing",2)
+  else
+    pseudo_dressed_ints(EC,true)
+  end
+
+  if length(T1a) > 0
+    R1a = Float64[]
+  else
+    R1a = nothing
+  end
+  if length(T1b) > 0
+    R1b = Float64[]
+  else
+    R1b = nothing
+  end
+
+
+  dfock = load(EC,"dfock"*'o')
+  dfockb = load(EC,"dfock"*'O')
+  fij = dfock[SP['o'],SP['o']]
+  fab = dfock[SP['v'],SP['v']]
+  fIJ = dfockb[SP['O'],SP['O']]
+  fAB = dfockb[SP['V'],SP['V']]
+
+  if length(T1a) > 0
+    if EC.options.cc.use_kext
+      dint1a = load(EC,"dint1"*'o')
+      R1a = dint1a[SP['v'],SP['o']]
+      dint1b = load(EC,"dint1"*'O')
+      R1b = dint1b[SP['V'],SP['O']]
+    else
+      fai = dfock[SP['v'],SP['o']]
+      d_vovv = load(EC,"d_vovv")
+      fAI = dfockb[SP['V'],SP['O']]
+      d_VOVV = load(EC,"d_VOVV")
+      d_vOvV = load(EC,"d_vOvV")
+      d_oVvV = load(EC,"d_oVvV")
+      @tensoropt begin
+        R1a[a,i] :=  fai[a,i]
+        R1b[a,i] :=  fAI[a,i]
+        R1a[a,i] += d_vovv[a,k,b,d] * T2a[b,d,i,k]
+        R1b[A,I] += d_VOVV[A,K,B,D] * T2b[B,D,I,K]
+        R1a[a,i] += d_vOvV[a,K,b,D] * T2ab[b,D,i,K]
+        R1b[A,I] += d_oVvV[k,A,d,B] * T2ab[d,B,k,I]
+      end
+    end
+    fia = dfock[SP['o'],SP['v']]
+    d_oovo = load(EC,"d_oovo")
+    d_OOVO = load(EC,"d_OOVO")
+    fIA = dfockb[SP['O'],SP['V']]
+    d_oOoV = load(EC,"d_oOoV")
+    d_oOvO = load(EC,"d_oOvO")
+    @tensoropt begin
+      R1a[a,i] += fia[j,b] * T2a[a,b,i,j]
+      R1b[A,I] += fIA[J,B] * T2b[A,B,I,J]
+
+      R1a[a,i] -= d_oovo[k,j,d,i] * T2a[a,d,j,k]
+      R1b[A,I] -= d_OOVO[K,J,D,I] * T2b[A,D,J,K]
+
+      R1a[a,i] += fIA[J,B] * T2ab[a,B,i,J]
+      R1b[A,I] += fia[j,b] * T2ab[b,A,j,I]
+
+      R1a[a,i] -= d_oOoV[j,K,i,D] * T2ab[a,D,j,K]
+      R1b[A,I] -= d_oOvO[k,J,d,I] * T2ab[d,A,k,J]
+    end
+  end
+
+
+  if !linearized
+    oovv = ints2(EC,"oovv")
+    OOVV = ints2(EC,"OOVV")
+    oOvV = ints2(EC,"oOvV")
+    dcfac = dc ? 0.5 : 1.0
+    @tensoropt begin
+      xij[i,j] := fij[i,j]
+      xIJ[i,j] := fIJ[i,j]
+      xab[i,j] := fab[i,j]
+      xAB[i,j] := fAB[i,j]
+      xij[i,j] += dcfac * oovv[i,k,b,d] * T2a[b,d,j,k]
+      xab[a,b] -= dcfac * oovv[i,k,b,d] * T2a[a,d,i,k]
+      xIJ[I,J] += dcfac * OOVV[I,K,B,D] * T2b[B,D,J,K]
+      xAB[A,B] -= dcfac * OOVV[I,K,B,D] * T2b[A,D,I,K]
+      xij[i,j] += dcfac * oOvV[i,K,b,D] * T2ab[b,D,j,K]
+      xab[a,b] -= dcfac * oOvV[i,K,b,D] * T2ab[a,D,i,K]
+      xIJ[I,J] += dcfac * oOvV[k,I,d,B] * T2ab[d,B,k,J]
+      xAB[A,B] -= dcfac * oOvV[k,I,d,B] * T2ab[d,A,k,I]
+    end
+  end
+
+  #driver terms
+  if EC.options.cc.use_kext
+    R2a = zeros((length(SP['v']),length(SP['v']),length(SP['o']),length(SP['o'])))
+    R2b = zeros((length(SP['V']),length(SP['V']),length(SP['O']),length(SP['O'])))
+    R2ab = zeros((length(SP['v']),length(SP['V']),length(SP['o']),length(SP['O'])))
+  else
+    d_vvoo = load(EC,"d_vvoo")
+    d_VVOO = load(EC,"d_VVOO")
+    R2a = load(EC,"d_vvoo")
+    @tensoropt R2a[a,b,i,j] -= d_vvoo[b,a,i,j]
+    R2b = load(EC,"d_VVOO")
+    @tensoropt R2b[A,B,I,J] -= d_VVOO[B,A,I,J]
+    R2ab = load(EC,"d_vVoO")
+  end
+  
+  if linearized
+  #fock terms
+    @tensoropt R2a[a,b,i,j] -= fij[k,i] * T2a[a,b,k,j]
+    @tensoropt R2a[a,b,j,i] += fij[k,i] * T2a[a,b,k,j]
+    @tensoropt R2a[a,b,i,j] += fab[a,c] * T2a[c,b,i,j]
+    @tensoropt R2a[b,a,i,j] -= fab[a,c] * T2a[c,b,i,j]
+
+    @tensoropt R2b[A,B,I,J] -= fIJ[K,I] * T2b[A,B,K,J]
+    @tensoropt R2b[A,B,J,I] += fIJ[K,I] * T2b[A,B,K,J]
+    @tensoropt R2b[A,B,I,J] += fAB[A,C] * T2b[C,B,I,J]
+    @tensoropt R2b[B,A,I,J] -= fAB[A,C] * T2b[C,B,I,J]
+  
+    @tensoropt R2ab[a,B,i,J] -= fij[k,i] * T2ab[a,B,k,J]
+    @tensoropt R2ab[a,B,i,J] -= fIJ[K,J] * T2ab[a,B,i,K]
+    @tensoropt R2ab[a,B,i,J] += fab[a,c] * T2ab[c,B,i,J]
+    @tensoropt R2ab[a,B,i,J] += fAB[B,C] * T2ab[a,C,i,J]
+  end
+  
+  #ladder terms
+  if EC.options.cc.use_kext
+    if(EC.fd.uhf)
+      int2a = integ2(EC.fd,SCα::SpinCase)
+      int2b = integ2(EC.fd,SCβ::SpinCase)
+      int2ab = integ2(EC.fd,SCαβ::SpinCase)
+      tripp = [CartesianIndex(i,j) for j in 1:length(SP[':']) for i in 1:j]
+      D2a = calc_D2a(EC, T1a, T2a)[tripp,:,:]
+      D2b = calc_D2b(EC, T1b, T2b)[tripp,:,:]
+      D2ab = calc_D2ab(EC, T1a, T1b, T2ab)
+      @tensoropt rR2pqa[p,r,i,j] := int2a[p,r,x] * D2a[x,i,j]
+      @tensoropt rR2pqb[p,r,i,j] := int2b[p,r,x] * D2b[x,i,j]
+      @tensoropt R2pqab[p,r,i,j] := int2ab[p,r,q,s] * D2ab[q,s,i,j]
+      D2a = nothing
+      D2b = nothing
+      D2ab = nothing
+      # symmetrize R
+      @tensoropt R2pqa[p,r,i,j] := rR2pqa[p,r,i,j] + rR2pqa[r,p,j,i]
+      @tensoropt R2pqb[p,r,i,j] := rR2pqb[p,r,i,j] + rR2pqb[r,p,j,i]
+      rR2pqa = nothing
+      rR2pqb = nothing
+      # end
+      R2a += R2pqa[SP['v'],SP['v'],:,:]
+      R2b += R2pqb[SP['V'],SP['V'],:,:]
+      R2ab += R2pqab[SP['v'],SP['V'],:,:]
+    else
+      int2 = integ2(EC.fd)
+      # last two indices of integrals are stored as upper triangular 
+      tripp = [CartesianIndex(i,j) for j in 1:length(SP[':']) for i in 1:j]
+      D2a = calc_D2a(EC, T1a, T2a)[tripp,:,:]
+      D2b = calc_D2b(EC, T1b, T2b)[tripp,:,:]
+      D2ab_full = calc_D2ab(EC, T1a, T1b, T2ab, true)
+      D2ab = D2ab_full[tripp,:,:] 
+      D2abT = permutedims(D2ab_full,(2,1,4,3))[tripp,:,:]
+      D2ab_full = nothing
+      @tensoropt rR2pqa[p,r,i,j] := int2[p,r,x] * D2a[x,i,j]
+      @tensoropt rR2pqb[p,r,i,j] := int2[p,r,x] * D2b[x,i,j]
+      @tensoropt R2pqab[p,r,i,j] := int2[p,r,x] * D2ab[x,i,j]
+      @tensoropt R2pqab[p,r,i,j] += int2[r,p,x] * D2abT[x,j,i]
+      D2a = nothing
+      D2b = nothing
+      D2ab = nothing
+      D2abT = nothing
+      # symmetrize R
+      @tensoropt R2pqa[p,r,i,j] := rR2pqa[p,r,i,j] + rR2pqa[r,p,j,i]
+      @tensoropt R2pqb[p,r,i,j] := rR2pqb[p,r,i,j] + rR2pqb[r,p,j,i]
+      rR2pqa = nothing
+      rR2pqb = nothing
+      # end
+      R2a += R2pqa[SP['v'],SP['v'],:,:]
+      R2b += R2pqb[SP['V'],SP['V'],:,:]
+      R2ab += R2pqab[SP['v'],SP['V'],:,:]
+    end
+    if length(T1a) > 0
+      @tensoropt begin
+        R2a[a,b,i,j] -= R2pqa[SP['o'],SP['v'],:,:][k,b,i,j] * T1a[a,k]
+        R2a[a,b,i,j] -= R2pqa[SP['v'],SP['o'],:,:][a,k,i,j] * T1a[b,k]
+        R2a[a,b,i,j] += R2pqa[SP['o'],SP['o'],:,:][k,l,i,j] * T1a[a,k] * T1a[b,l]
+        # singles residual contributions
+        R1a[a,i] +=  R2pqa[SP['v'],SP['o'],:,:][a,k,i,k] 
+        x1a[k,i] :=  R2pqa[SP['o'],SP['o'],:,:][k,l,i,l]
+        R1a[a,i] -= x1a[k,i] * T1a[a,k]
+        R2b[a,b,i,j] -= R2pqb[SP['O'],SP['V'],:,:][k,b,i,j] * T1b[a,k]
+        R2b[a,b,i,j] -= R2pqb[SP['V'],SP['O'],:,:][a,k,i,j] * T1b[b,k]
+        R2b[a,b,i,j] += R2pqb[SP['O'],SP['O'],:,:][k,l,i,j] * T1b[a,k] * T1b[b,l]
+        # singles residual contributions
+        R1b[a,i] += R2pqb[SP['V'],SP['O'],:,:][a,k,i,k]
+        x1b[k,i] := R2pqb[SP['O'],SP['O'],:,:][k,l,i,l]
+        R1b[a,i] -= x1b[k,i] * T1b[a,k]
+        R2ab[a,b,i,j] -= R2pqab[SP['o'],SP['V'],:,:][k,b,i,j] * T1a[a,k]
+        R2ab[a,b,i,j] -= R2pqab[SP['v'],SP['O'],:,:][a,k,i,j] * T1b[b,k]
+        R2ab[a,b,i,j] += R2pqab[SP['o'],SP['O'],:,:][k,l,i,j] * T1a[a,k] * T1b[b,l]
+        R1a[a,i] += R2pqab[SP['v'],SP['O'],:,:][a,k,i,k] 
+        x1a1[k,i] := R2pqab[SP['o'],SP['O'],:,:][k,l,i,l]
+        R1a[a,i] -= x1a1[k,i] * T1a[a,k]
+        R1b[a,i] += R2pqab[SP['o'],SP['V'],:,:][k,a,k,i] 
+        x1b1[k,i] := R2pqab[SP['o'],SP['O'],:,:][l,k,l,i]
+        R1b[a,i] -= x1b1[k,i] * T1b[a,k]
+      end
+    end
+    (R2pqa, R2pqb, R2pqab) = (nothing, nothing, nothing)
+    (x1a, x1b, x1ab) = (nothing, nothing, nothing)
+  else
+    d_vvvv = load(EC,"d_vvvv")
+    d_VVVV = load(EC,"d_VVVV")
+    d_vVvV = load(EC,"d_vVvV")
+    @tensoropt R2a[a,b,i,j] += d_vvvv[a,b,c,d] * T2a[c,d,i,j]
+    @tensoropt R2b[A,B,I,J] += d_VVVV[A,B,C,D] * T2b[C,D,I,J]
+    @tensoropt R2ab[a,B,i,J] += d_vVvV[a,B,c,D] * T2ab[c,D,i,J]
+  end
+
+  if linearized
+    d_oooo = load(EC,"d_oooo")
+    d_OOOO = load(EC,"d_OOOO")
+    d_oOoO = load(EC,"d_oOoO")
+    @tensoropt R2a[a,b,i,j] += d_oooo[k,l,i,j] * T2a[a,b,k,l]
+    @tensoropt R2b[A,B,I,J] += d_OOOO[K,L,I,J] * T2b[A,B,K,L]
+    @tensoropt R2ab[a,B,i,J] += d_oOoO[k,L,i,J] * T2ab[a,B,k,L]
+  else
+    x_klij = load(EC,"d_oooo")
+    x_KLIJ = load(EC,"d_OOOO")
+    x_kLiJ = load(EC,"d_oOoO")
+    if !dc
+      @tensoropt begin
+        x_klij[k,l,i,j] += 0.5 * oovv[k,l,c,d] *  T2a[c,d,i,j]
+        x_KLIJ[K,L,I,J] += 0.5 * OOVV[K,L,C,D] *  T2b[C,D,I,J]
+        x_kLiJ[k,L,i,J] +=       oOvV[k,L,c,D] * T2ab[c,D,i,J]
+      end
+    end
+    @tensoropt begin
+        R2a[a,b,i,j] += x_klij[k,l,i,j] *  T2a[a,b,k,l]
+        R2b[A,B,I,J] += x_KLIJ[K,L,I,J] *  T2b[A,B,K,L]
+      R2ab[a,B,i,J] += x_kLiJ[k,L,i,J] * T2ab[a,B,k,L]
+    end
+  end
+
+  #ph-ab-ladder
+  d_vOvO = load(EC,"d_vOvO")
+  d_oVoV = load(EC,"d_oVoV")
+  @tensoropt R2ab[a,B,i,J] -= d_vOvO[a,K,c,J] * T2ab[c,B,i,K]
+  @tensoropt R2ab[a,B,i,J] -= d_oVoV[k,B,i,C] * T2ab[a,C,k,J]
+  if !linearized && !dc
+    @tensoropt begin
+      x_DBik[D,B,i,k] := oOvV[k,L,c,D] * T2ab[c,B,i,L]
+      R2ab[a,B,i,J] += x_DBik[D,B,i,k] * T2ab[a,D,k,J]
+    end
+  end
+
+  #ring terms
+  d_voov = load(EC,"d_voov")
+  d_vOoV = load(EC,"d_vOoV")
+  d_VOOV = load(EC,"d_VOOV")
+  d_oVvO = load(EC,"d_oVvO")
+  d_voov = load(EC,"d_voov")
+  d_VOOV = load(EC,"d_VOOV")
+  d_oVvO = load(EC,"d_oVvO")
+  d_vOoV = load(EC,"d_vOoV")
+  d_vovo = load(EC,"d_vovo")
+  d_VOVO = load(EC,"d_VOVO")
+  d_VOVO = load(EC,"d_VOVO")
+  d_vovo = load(EC,"d_vovo")
+  @tensoropt begin
+    R2a[a,b,i,j] += d_voov[b,k,j,c] * T2a[a,c,i,k]
+    R2a[b,a,i,j] -= d_voov[b,k,j,c] * T2a[a,c,i,k]
+    R2a[a,b,j,i] -= d_voov[b,k,j,c] * T2a[a,c,i,k]
+    R2a[b,a,j,i] += d_voov[b,k,j,c] * T2a[a,c,i,k]
+    R2a[a,b,i,j] += d_vOoV[b,K,j,C] * T2ab[a,C,i,K]
+    R2a[b,a,i,j] -= d_vOoV[b,K,j,C] * T2ab[a,C,i,K]
+    R2a[a,b,j,i] -= d_vOoV[b,K,j,C] * T2ab[a,C,i,K]
+    R2a[b,a,j,i] += d_vOoV[b,K,j,C] * T2ab[a,C,i,K]
+    
+    R2b[A,B,I,J] += d_VOOV[B,K,J,C] * T2b[A,C,I,K]
+    R2b[B,A,I,J] -= d_VOOV[B,K,J,C] * T2b[A,C,I,K]
+    R2b[A,B,J,I] -= d_VOOV[B,K,J,C] * T2b[A,C,I,K]
+    R2b[B,A,J,I] += d_VOOV[B,K,J,C] * T2b[A,C,I,K]
+    R2b[A,B,I,J] += d_oVvO[k,B,c,J] * T2ab[c,A,k,I]
+    R2b[B,A,I,J] -= d_oVvO[k,B,c,J] * T2ab[c,A,k,I]
+    R2b[A,B,J,I] -= d_oVvO[k,B,c,J] * T2ab[c,A,k,I]
+    R2b[B,A,J,I] += d_oVvO[k,B,c,J] * T2ab[c,A,k,I]
+    
+    R2ab[a,B,i,J] += d_voov[a,k,i,c] * T2ab[c,B,k,J]
+    R2ab[a,B,i,J] += d_VOOV[B,K,J,C] * T2ab[a,C,i,K]
+    R2ab[a,B,i,J] += d_oVvO[k,B,c,J] * T2a[a,c,i,k]
+    R2ab[a,B,i,J] += d_vOoV[a,K,i,C] * T2b[B,C,J,K]
+
+  #triangular ring terms
+    R2a[a,b,i,j] -= d_vovo[b,k,c,j] * T2a[a,c,i,k]
+    R2a[b,a,i,j] += d_vovo[b,k,c,j] * T2a[a,c,i,k]
+    R2a[a,b,j,i] += d_vovo[b,k,c,j] * T2a[a,c,i,k]
+    R2a[b,a,j,i] -= d_vovo[b,k,c,j] * T2a[a,c,i,k]
+
+    R2b[A,B,I,J] -= d_VOVO[B,K,C,J] * T2b[A,C,I,K]
+    R2b[B,A,I,J] += d_VOVO[B,K,C,J] * T2b[A,C,I,K]
+    R2b[A,B,J,I] += d_VOVO[B,K,C,J] * T2b[A,C,I,K]
+    R2b[B,A,J,I] -= d_VOVO[B,K,C,J] * T2b[A,C,I,K]
+    
+    R2ab[a,B,i,J] -= d_VOVO[B,K,C,J] * T2ab[a,C,i,K]
+    R2ab[a,B,i,J] -= d_vovo[a,k,c,i] * T2ab[c,B,k,J]
+  end
+
+  if !linearized
+      #ring
+      @tensoropt x_ADIL[A,D,I,L] := 0.5 *   OOVV[K,L,C,D] *  T2b[A,C,I,K]
+      !dc && @tensoropt x_ADIL[A,D,I,L] -= 0.5 *   OOVV[K,L,D,C] *  T2b[A,C,I,K]
+      @tensoropt R2ab[b,A,j,I] += 2.0 * x_ADIL[A,D,I,L] * T2ab[b,D,j,L]
+      @tensoropt x_vVoO[a,D,i,L] :=   OOVV[K,L,C,D] * T2ab[a,C,i,K]
+      !dc && @tensoropt x_vVoO[a,D,i,L] -=   OOVV[K,L,D,C] * T2ab[a,C,i,K]
+    @tensoropt begin      
+      R2a[a,b,i,j]    += x_vVoO[a,D,i,L] * T2ab[b,D,j,L]
+      R2a[a,b,j,i]    -= x_vVoO[a,D,i,L] * T2ab[b,D,j,L]
+      x_dAlI[d,A,l,I] :=   oovv[k,l,c,d] * T2ab[c,A,k,I]
+    end
+    !dc && @tensoropt x_dAlI[d,A,l,I] -= oovv[k,l,d,c] * T2ab[c,A,k,I]
+    @tensoropt begin
+         R2b[A,B,I,J] += x_dAlI[d,A,l,I] * T2ab[d,B,l,J]
+         R2b[A,B,J,I] -= x_dAlI[d,A,l,I] * T2ab[d,B,l,J] 
+      x_vVoO[a,D,i,L] :=   oOvV[k,L,c,D] * T2a[a,c,i,k]
+        R2ab[a,B,i,J] += x_vVoO[a,D,i,L] * T2b[B,D,J,L]
+      #ring + crossed ring
+      x_ADIL[A,D,I,L] +=   oOvV[k,L,c,D] * T2ab[c,A,k,I]
+      R2b[A,B,I,J]    += x_ADIL[A,D,I,L] *  T2b[B,D,J,L]
+      R2b[A,B,J,I]    -= x_ADIL[A,D,I,L] *  T2b[B,D,J,L]
+      R2b[B,A,I,J]    -= x_ADIL[A,D,I,L] *  T2b[B,D,J,L]
+      R2b[B,A,J,I]    += x_ADIL[A,D,I,L] *  T2b[B,D,J,L]
+      #crossed ring
+      R2a[a,b,i,j]  -= xij[k,i] *  T2a[a,b,k,j]
+      R2a[a,b,i,j]  -= xij[k,j] *  T2a[a,b,i,k]
+      R2a[a,b,i,j]  += xab[a,c] *  T2a[c,b,i,j]
+      R2a[a,b,i,j]  += xab[b,c] *  T2a[a,c,i,j]
+      R2b[A,B,I,J]  -= xIJ[K,I] *  T2b[A,B,K,J]
+      R2b[A,B,I,J]  -= xIJ[K,J] *  T2b[A,B,I,K]
+      R2b[A,B,I,J]  += xAB[A,C] *  T2b[C,B,I,J]
+      R2b[A,B,I,J]  += xAB[B,C] *  T2b[A,C,I,J]
+      R2ab[a,B,i,J] -= xij[k,i] * T2ab[a,B,k,J]
+      R2ab[a,B,i,J] -= xIJ[K,J] * T2ab[a,B,i,K]
+      R2ab[a,B,i,J] += xab[a,c] * T2ab[c,B,i,J]
+      R2ab[a,B,i,J] += xAB[B,C] * T2ab[a,C,i,J]
+      x_adil[a,d,i,l] := 0.5 * oovv[k,l,c,d] *  T2a[a,c,i,k]
+    end
+      !dc && @tensoropt x_adil[a,d,i,l] -= 0.5 * oovv[k,l,d,c] * T2a[a,c,i,k]
+    @tensoropt begin
+      R2ab[a,B,i,J]   +=     x_adil[a,d,i,l] * T2ab[d,B,l,J]
+      x_adil[a,d,i,l] +=       oOvV[l,K,d,C] * T2ab[a,C,i,K]
+      R2ab[a,B,i,J]   +=     x_adil[a,d,i,l] * T2ab[d,B,l,J]
+      R2a[a,b,i,j]    +=     x_adil[a,d,i,l] *  T2a[b,d,j,l]
+      R2a[a,b,j,i]    -=     x_adil[a,d,i,l] *  T2a[b,d,j,l]
+      R2a[b,a,i,j]    -=     x_adil[a,d,i,l] *  T2a[b,d,j,l]
+      R2a[b,a,j,i]    +=     x_adil[a,d,i,l] *  T2a[b,d,j,l]
+    end
+  end
+  return R1a, R1b, R2a, R2b, R2ab
+end
+
 """
 Calculate coupled cluster amplitudes.
 
@@ -715,9 +1401,11 @@ function calc_cc(EC::ECInfo, T1, T2, dc = false)
       NormR1 = calc_singles_norm(R1)
       T1 += update_singles(EC,R1)
       T1,T2 = perform(diis,[T1,T2],[R1,R2])
-      En = calc_singles_energy(EC, T1)
+      En1 = calc_singles_energy(EC, T1)
+      En = En1
     end
-    En += calc_doubles_energy(EC,T2)
+    En2 = calc_doubles_energy(EC,T2)
+    En += En2
     ΔE = En - Eh  
     NormR = NormR1 + NormR2
     NormT = 1.0 + NormT1 + NormT2
@@ -734,8 +1422,63 @@ function calc_cc(EC::ECInfo, T1, T2, dc = false)
   return Eh,T1,T2
 end
 
+"""
+Calculate unrestricted coupled cluster amplitudes.
 
+If length(T1a) && length(T1b) are 0 on input, no singles will be calculated.
+If dc: calculate distinguishable cluster.
+"""
+function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
+  println(method_name(T1a,dc))
+  diis = Diis(EC.scr)
 
+  println("Iter     SqNorm      Energy      DE          Res         Time")
+  NormR1 = 0.0
+  NormT1 = 0.0
+  NormT2 = 0.0
+  R1a = Float64[]
+  R1b = Float64[]
+  nosing = (length(T1a) == 0) && (length(T1b) == 0)  
+  Eh = 0.0
+  t0 = time_ns()
+  for it in 1:EC.options.cc.maxit
+    t1 = time_ns()
+    R1a, R1b, R2a, R2b, R2ab = calc_ccsd_resid(EC,T1a,T1b,T2a,T2b,T2ab,dc)
+    t1 = print_time(EC,t1,"residual",2)
+    NormT2 = calc_doubles_norm(T2a,T2b,T2ab)
+    NormR2 = calc_doubles_norm(R2a,R2b,R2ab)
+    Eh = calc_hylleraas(EC,T1a,T1b,T2a,T2b,T2ab,R1a,R1b,R2a,R2b,R2ab)
+    T2a += update_doubles(EC,R2a)
+    T2b += update_doubles(EC,R2b;spincase=SCβ)
+    T2ab += update_doubles(EC,R2ab;spincase=SCαβ)
+    if nosing
+      T2a,T2b,T2ab = perform(diis,[T2a,T2b,T2ab],[R2a,R2b,2.0*R2ab])
+      En = 0.0
+    else
+      NormT1 = calc_singles_norm(T1a, T1b)
+      NormR1 = calc_singles_norm(R1a, R1b)
+      T1a += update_singles(EC,R1a;spincase=SCα)
+      T1b += update_singles(EC,R1b;spincase=SCβ)
+      T1a,T1b,T2a,T2b,T2ab = perform(diis,[T1a,T1b,T2a,T2b,T2ab],[R1a,R1b,R2a,R2b,2.0*R2ab])
+      En1 = calc_singles_energy(EC, T1a, T1b)
+      En = En1
+    end
+    En2 = calc_doubles_energy(EC,T2a,T2b,T2ab)
+    En += En2
+    ΔE = En - Eh  
+    NormR = NormR1 + NormR2
+    NormT = 1.0 + NormT1 + NormT2
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
+    if NormR < EC.options.cc.thr
+      break
+    end
+  end
+  println()
+  @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
+  println()
+  return Eh, T1a, T1b, T2a, T2b, T2ab
+end
 
 #Charlotte start
 """ calculate DC-CCSDT"""
diff --git a/src/diis.jl b/src/diis.jl
index 28def97..953ef5d 100644
--- a/src/diis.jl
+++ b/src/diis.jl
@@ -16,7 +16,7 @@ mutable struct Diis
   next::Int
   nDim::Int
   bmat::Array{Float64}
-  function Diis(scr_::String, maxdiis_::Int = 6)
+  function Diis(scr_::String; maxdiis_::Int = 6)
     ampfiles = [ joinpath(scr_, "amp"*string(i)*".bin") for i in 1:maxdiis_ ]
     resfiles = [ joinpath(scr_, "res"*string(i)*".bin") for i in 1:maxdiis_ ]
     new(scr_,maxdiis_,10.0,ampfiles,resfiles,1,0,zeros(maxdiis_+1,maxdiis_+1))
diff --git a/test/H2OP_UHF.FCIDUMP b/test/H2OP_UHF.FCIDUMP
new file mode 100644
index 0000000..9f2cccd
--- /dev/null
+++ b/test/H2OP_UHF.FCIDUMP
@@ -0,0 +1,153197 @@
+ &FCI NORB= 23,NELEC=  7,MS2= 1,
+  ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+  ISYM=1,
+  IUHF=1,
+  OCC=  4,  0,  0,  0,  0,  0,  0,  0,
+  CLOSED=  3,  0,  0,  0,  0,  0,  0,  0,
+  FOCKA=    -21.105915351389,     -1.189545857877,     -1.077702952837,     -1.838327129395,     -0.697480257479,
+       0.977665703883,     -0.056752503926,      0.088646148043,      0.381901661083,      0.681566104680,      0.748197274720,      0.838497950152,      0.934864065107,      1.061822302022,      1.240739959557,      1.358760561642,      1.536314038269,      1.700365884688,      1.981314875658,      2.780774015803,      2.811095358483,      2.944668435755,      3.160037742371,
+  FOCKB=    -21.105915351389,     -1.189545857877,     -1.077702952837,     -1.838327129395,     -0.697480257479,
+       0.977665703883,     -0.056752503926,      0.088646148043,      0.381901661083,      0.681566104680,      0.748197274720,      0.838497950152,      0.934864065107,      1.061822302022,      1.240739959557,      1.358760561642,      1.536314038269,      1.700365884688,      1.981314875658,      2.780774015803,      2.811095358483,      2.944668435755,      3.160037742371,
+ /
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diff --git a/test/H2O_UHF.FCIDUMP b/test/H2O_UHF.FCIDUMP
new file mode 100644
index 0000000..48944a1
--- /dev/null
+++ b/test/H2O_UHF.FCIDUMP
@@ -0,0 +1,153197 @@
+ &FCI NORB= 23,NELEC=  8,MS2= 0,
+  ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+  ISYM=1,
+  IUHF=1,
+  OCC=  4,  0,  0,  0,  0,  0,  0,  0,
+  CLOSED=  4,  0,  0,  0,  0,  0,  0,  0,
+  FOCKA=    -20.553046083017,     -1.334705148761,     -0.690789970713,     -0.569943771855,     -0.493458719249,
+       0.183794665598,      0.255371992045,      0.776169760514,      0.857511466158,      1.166102701225,      1.199647618758,      1.256244773942,      1.423924160117,      1.482093993770,      1.660169449140,      1.863985873387,      1.940236555608,      2.429316382393,      2.475801657063,      3.290813226619,      3.322664408152,      3.508055054302,      3.841593788712,
+  FOCKB=    -20.553046083017,     -1.334705148761,     -0.690789970713,     -0.569943771855,     -0.493458719249,
+       0.183794665598,      0.255371992045,      0.776169760514,      0.857511466158,      1.166102701225,      1.199647618758,      1.256244773942,      1.423924160117,      1.482093993770,      1.660169449140,      1.863985873387,      1.940236555608,      2.429316382393,      2.475801657063,      3.290813226619,      3.322664408152,      3.508055054302,      3.841593788712,
+ /
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+  0.2179183780334644E-14  16  10   0   0
+  0.1031844317605537E+00  16  11   0   0
+  0.3444466933899548E-13  16  12   0   0
+  0.1595319937353851E-14  16  13   0   0
+  0.3819347417058259E-15  16  14   0   0
+  0.1414701689128606E-12  16  15   0   0
+ -0.1690619549593712E+01  16  16   0   0
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+  0.2496729635642962E+00  17   6   0   0
+  0.8004259365911062E+00  17   7   0   0
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+  0.5777371046111437E+00  17  11   0   0
+  0.1687538997430238E-13  17  12   0   0
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+ -0.9763606261026333E-15  17  14   0   0
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+  0.3258264950339109E+00  18   5   0   0
+ -0.4884981308350689E-13  18   6   0   0
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+  0.2902636998878378E+00  18   9   0   0
+ -0.5100722667466427E-14  18  10   0   0
+ -0.7105427357601002E-13  18  11   0   0
+  0.1585914388996295E+00  18  12   0   0
+  0.7911250167743273E-15  18  13   0   0
+  0.5588455741937526E-15  18  14   0   0
+  0.9660301054429254E-01  18  15   0   0
+ -0.7410738689372920E-14  18  16   0   0
+  0.3552713678800501E-14  18  17   0   0
+ -0.2052119724024764E+01  18  18   0   0
+ -0.7083037452573420E-16  19   1   0   0
+  0.4756291582107968E-15  19   2   0   0
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+  0.2022273776565175E-15  19   5   0   0
+  0.7812493018895277E-16  19   6   0   0
+ -0.3525449382199629E-15  19   7   0   0
+  0.8291410846800196E-15  19   8   0   0
+  0.1333882511054761E-14  19   9   0   0
+  0.3549151774101000E-01  19  10   0   0
+ -0.1423496622658876E-14  19  11   0   0
+ -0.1022992849027876E-14  19  12   0   0
+ -0.1522393322517246E-13  19  13   0   0
+ -0.5969272678703368E+00  19  14   0   0
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+  0.3519096623247477E-15  19  17   0   0
+  0.3073013035551585E-15  19  18   0   0
+ -0.1894294063901188E+01  19  19   0   0
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+ -0.7333577937602398E-15  20   2   0   0
+ -0.2988310840404111E-15  20   3   0   0
+  0.8170547571850761E-15  20   4   0   0
+  0.2588666041308962E-15  20   5   0   0
+  0.7489278320592067E-16  20   6   0   0
+ -0.8401114053191265E-15  20   7   0   0
+  0.6734537240923107E-15  20   8   0   0
+  0.6412048111683963E-15  20   9   0   0
+ -0.5345333550788034E-14  20  10   0   0
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+  0.1400108899694373E-14  20  12   0   0
+ -0.5803177389948853E+00  20  13   0   0
+  0.1781907954523376E-13  20  14   0   0
+  0.7039018883375600E-15  20  15   0   0
+  0.1970179105184463E-14  20  16   0   0
+  0.1867946057499985E-14  20  17   0   0
+ -0.1648359349385285E-15  20  18   0   0
+ -0.2206568261442499E-14  20  19   0   0
+ -0.1888429304574062E+01  20  20   0   0
+  0.1336063612315480E-01  21   1   0   0
+ -0.1748601263784622E-14  21   2   0   0
+ -0.7040749436322602E-01  21   3   0   0
+ -0.3580262272269008E-15  21   4   0   0
+  0.1009429823309038E-01  21   5   0   0
+  0.4662936703425657E-14  21   6   0   0
+  0.5551115123125783E-14  21   7   0   0
+  0.1602906753885089E+00  21   8   0   0
+ -0.9573610729266829E-01  21   9   0   0
+  0.1820615901747343E-14  21  10   0   0
+ -0.6439293542825908E-14  21  11   0   0
+ -0.6247488483169639E+00  21  12   0   0
+ -0.1878723890755232E-14  21  13   0   0
+  0.1569583607492381E-14  21  14   0   0
+  0.2059792853273084E+00  21  15   0   0
+ -0.1774969060619469E-13  21  16   0   0
+ -0.5551115123125783E-14  21  17   0   0
+ -0.1436391869715781E-01  21  18   0   0
+  0.1559687847132081E-15  21  19   0   0
+  0.1153145887298178E-15  21  20   0   0
+ -0.1658722126296444E+01  21  21   0   0
+  0.6053544486719475E-01  22   1   0   0
+  0.2042810365310288E-13  22   2   0   0
+  0.1183983628409124E+00  22   3   0   0
+ -0.5836292696282774E-15  22   4   0   0
+ -0.2748808306278239E-01  22   5   0   0
+ -0.2042810365310288E-13  22   6   0   0
+  0.3741451592986778E-13  22   7   0   0
+ -0.2166994935440982E+00  22   8   0   0
+ -0.4998928722063981E+00  22   9   0   0
+  0.7364694777057713E-14  22  10   0   0
+ -0.3552713678800501E-13  22  11   0   0
+ -0.4823826575994605E-01  22  12   0   0
+ -0.9800099474913079E-15  22  13   0   0
+ -0.1511090452254421E-14  22  14   0   0
+ -0.4119655408115683E+00  22  15   0   0
+  0.4762856775641922E-13  22  16   0   0
+ -0.6883382752675971E-13  22  17   0   0
+ -0.3752046953379118E+00  22  18   0   0
+ -0.3578598858038227E-15  22  19   0   0
+ -0.3304202840581722E-15  22  20   0   0
+ -0.3515197186427899E-01  22  21   0   0
+ -0.1262509925003411E+01  22  22   0   0
+  0.7882583474838611E-14  23   1   0   0
+ -0.1935999867088665E+00  23   2   0   0
+  0.1132427485117660E-13  23   3   0   0
+ -0.3253386239141930E-15  23   4   0   0
+ -0.1776356839400250E-14  23   5   0   0
+  0.5832873274224859E-01  23   6   0   0
+ -0.4330650030773331E-01  23   7   0   0
+ -0.2287059430727822E-13  23   8   0   0
+ -0.3419486915845482E-13  23   9   0   0
+ -0.9906588411676234E-15  23  10   0   0
+  0.7130585824179096E+00  23  11   0   0
+  0.9992007221626409E-15  23  12   0   0
+  0.2330540072078380E-14  23  13   0   0
+  0.1107416698834718E-15  23  14   0   0
+  0.1154631945610163E-13  23  15   0   0
+  0.9651433282830790E-01  23  16   0   0
+  0.4026826144173929E+00  23  17   0   0
+ -0.5861977570020827E-13  23  18   0   0
+  0.2350111458423270E-15  23  19   0   0
+  0.3016518484510028E-14  23  20   0   0
+ -0.2220446049250313E-14  23  21   0   0
+ -0.2042810365310288E-13  23  22   0   0
+ -0.1020620385215591E+01  23  23   0   0
+  0.0000000000000000E+00   0   0   0   0
+ -0.5217139579667010E+02   0   0   0   0
diff --git a/test/h2o_cation.jl b/test/h2o_cation.jl
index 41c6e06..5ca7a2c 100644
--- a/test/h2o_cation.jl
+++ b/test/h2o_cation.jl
@@ -4,70 +4,20 @@ EHF_test   =  -75.337282954481
 EMP2_test  =  -0.207727619864
 ECCSD_test =  -0.232320803220
 EDCSD_test =  -0.243223819179
+ECCSD_UHF_test = -0.168407943239
 
-EC = ECInfo()
-EC.fd = read_fcidump(joinpath(@__DIR__,"H2O_CATION.FCIDUMP"))
-# create scratch directory
-mkpath(EC.scr)
-EC.scr = mktempdir(EC.scr)
-norb = headvar(EC.fd, "NORB")
-nelec = headvar(EC.fd, "NELEC")
-occa = "1-4"
-occb = "1-3"
-EC.space['o'], EC.space['v'], EC.space['O'], EC.space['V'] = get_occvirt(EC, occa, occb, norb, nelec)
-EC.space[':'] = 1:headvar(EC.fd,"NORB")
-
-SP(sp::Char) = EC.space[sp]
-
-closed_shell = (EC.space['o'] == EC.space['O'] && !EC.fd.uhf)
+fcidump = joinpath(@__DIR__,"H2O_CATION.FCIDUMP")
 
-addname=""
-if !closed_shell
-addname = "U"
-end
-
-# calculate fock matrix 
-if closed_shell
-EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC)
-EC.fockb = EC.fock
-EC.ϵob = EC.ϵo
-EC.ϵvb = EC.ϵv
-else
-EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC,SCα)
-EC.fockb,EC.ϵob,EC.ϵvb = gen_fock(EC,SCβ)
-end
-
-# calculate HF energy
-if closed_shell
-EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP('o')]) + EC.fd.int0
-else
-EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP('o')]) + sum(diag(integ1(EC.fd, SCβ))[SP('O')])) + EC.fd.int0
-end
+EC = ECInfo()
+EHF, EMP2, ECCSD = ECdriver(EC, "uccsd"; fcidump)
 @test abs(EHF-EHF_test) < epsilon
+@test abs(EMP2-EMP2_test) < epsilon
+@test abs(ECCSD-ECCSD_test) < epsilon
 
-#calculate MP2
-EMp2, T2a, T2b, T2ab = calc_UMP2(EC)
-@test abs(EMp2-EMP2_test) < epsilon
-
-# #calculate CCSD
-# ecmethod = ECMethod("ccsd")
-# dc = (ecmethod.theory == "DC")
-# T1 = nothing
-# if ecmethod.exclevel[1] == FullExc
-#     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-# end
-# ECCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
-# @test abs(ECCSD-ECCSD_test) < epsilon
-
-# #calculate DCSD
-# ecmethod = ECMethod("dcsd")
-# dc = (ecmethod.theory == "DC")
-# T1 = nothing
-# if ecmethod.exclevel[1] == FullExc
-#     T1 = zeros(size(SP('v'),1),size(SP('o'),1))
-# end
-# EMp2, T2 = calc_MP2(EC)
-# EDCSD, T1, T2 = calc_cc(EC, T1, T2, dc)
-# @test abs(EDCSD-EDCSD_test) < epsilon
+EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
+@test abs(EDCSD-EDCSD_test) < epsilon
 
+fcidump = joinpath(@__DIR__,"H2OP_UHF.FCIDUMP")
+EHF, EMP2, ECCSD = ECdriver(EC, "uccsd"; fcidump)
+@test abs(ECCSD-ECCSD_UHF_test) < epsilon
 end

From d426f513311655213d7e3173eb738fa2af067986 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Fri, 14 Jul 2023 16:38:59 +0200
Subject: [PATCH 046/213] introduce td-ccsd as method name

---
 src/ecmethods.jl | 10 +++++++---
 1 file changed, 7 insertions(+), 3 deletions(-)

diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index 7fd78ea..467eea3 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -31,6 +31,10 @@ struct ECMethod
         ipos += 1
       end
     end
+    if uppercase(mname[ipos:ipos+1]) == "TD"
+      theory = "TD-"
+      ipos += 3
+    end
     if uppercase(mname[ipos]) == 'U'
       unrestricted = true
       ipos += 1
@@ -38,14 +42,14 @@ struct ECMethod
     # if pure PT: all excitation levels are perturbative, otherwise only the highest
     pure_PT = false
     if uppercase(mname[ipos:ipos+1]) == "CC"
-      theory = "CC"
+      theory *= "CC"
       ipos += 2
     elseif uppercase(mname[ipos:ipos+1]) == "DC"
       if length(mname)-ipos >= 4 && uppercase(mname[ipos:ipos+4]) == "DC-CC"
-        theory = "DC-CC"
+        theory *= "DC-CC"
         ipos += 5
       else
-        theory = "DC"
+        theory *= "DC"
         ipos += 2
       end
     elseif uppercase(mname[ipos:ipos+1]) == "MP"

From 7914f9fd69409d5372c57ab287d9f918a0486ed8 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Mon, 17 Jul 2023 13:08:47 +0200
Subject: [PATCH 047/213] change argument order in run function

---
 src/ElemCo.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 2f95d3b..8551dd1 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -107,7 +107,7 @@ function parse_commandline(EC::ECInfo)
   return fcidump_file, method, occa, occb
 end
 
-function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", use_kext::Bool=true, occa="-", occb="-")
+function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", occa="-", occb="-", use_kext::Bool=true)
   EC = ECInfo()
   fcidump = joinpath(@__DIR__,"..","test",dumpfile)
   EC.options.cc.maxit = 100

From b69b7ecdf502e855752ff36d105a15a4bd294c13 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Mon, 17 Jul 2023 13:10:20 +0200
Subject: [PATCH 048/213] add currentMethod string to ECInfo

---
 src/ElemCo.jl  | 1 +
 src/ecinfos.jl | 1 +
 2 files changed, 2 insertions(+)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 8551dd1..7f3dfe3 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -193,6 +193,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     println()
     println("Next method: ",mname)
     ecmethod = ECMethod(mname)
+    EC.currentMethod = ecmethod.theory
     if ecmethod.unrestricted
       add2name = "U"
       closed_shell_method = false
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index fb26d2c..4837c67 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -23,6 +23,7 @@ include("options.jl")
   ϵv::Array{Float64} = Float64[]
   ϵob::Array{Float64} = Float64[]
   ϵvb::Array{Float64} = Float64[]
+  currentMethod::String = ""
 end
 
 """

From c09436d254806259537e4bed0bbbee6aa5a5d59b Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Mon, 17 Jul 2023 14:26:19 +0200
Subject: [PATCH 049/213] slice out W and set to zero in every iteration

---
 src/cc.jl | 17 +++++++++++++++++
 1 file changed, 17 insertions(+)

diff --git a/src/cc.jl b/src/cc.jl
index 69e9ae0..b6dd57d 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1011,6 +1011,18 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   t1 = time_ns()
   SP = EC.space
   linearized::Bool = false
+  twodetcc::Bool = false
+  if( uppercase(EC.currentMethod[1:2]) == "TD" )
+    # TD-CC assumes open-shell singlet reference morba and norbb occupied
+    twodetcc = true
+    @assert length(setdiff(SP['o'],SP['O'])) == 1 && length(setdiff(SP['O'],SP['o'])) == 1 "TD-CCSD needs two open-shell alpha beta orbitals"
+    morb = setdiff(SP['o'],SP['O'])
+    norb = setdiff(SP['O'],SP['o'])
+    morba = findfirst(isequal(morb[1]),SP['o'])
+    norbb = findfirst(isequal(norb[1]),SP['O'])
+    morbb = findfirst(isequal(morb[1]),SP['V'])
+    norba = findfirst(isequal(norb[1]),SP['v'])
+  end
   if length(T1a) > 0
     calc_dressed_ints(EC,T1a,T1b)
     t1 = print_time(EC,t1,"dressing",2)
@@ -1365,6 +1377,11 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       R2a[b,a,j,i]    +=     x_adil[a,d,i,l] *  T2a[b,d,j,l]
     end
   end
+  if twodetcc
+    println("W: ", R2ab[norba,morbb,morba,norbb])
+    W = R2ab[norba,morbb,morba,norbb]
+    R2ab[norba,morbb,morba,norbb] = 0.0
+  end
   return R1a, R1b, R2a, R2b, R2ab
 end
 

From 82213017af768d0729ed2e88728d79e492ea3daa Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 19 Jul 2023 09:27:41 +0200
Subject: [PATCH 050/213] Add option to redirect output to a file

---
 src/ElemCo.jl  | 17 ++++++++++++++++-
 src/cc.jl      |  6 ++++++
 src/ecinfos.jl | 17 ++++++++++++++---
 src/options.jl | 24 +++++++++++++++++++-----
 4 files changed, 55 insertions(+), 9 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 2f95d3b..98e1814 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -59,6 +59,10 @@ function parse_commandline(EC::ECInfo)
       help = "verbosity"
       arg_type = Int
       default = 2
+    "--output", "-o"
+      help = "output file"
+      arg_type = String
+      default = ""
     "--occa"
       help = "occupied α orbitals (in '1-3+5' format)"
       arg_type = String
@@ -91,6 +95,7 @@ function parse_commandline(EC::ECInfo)
   args = parse_args(s)
   EC.scr = args["scratch"]
   EC.verbosity = args["verbosity"]
+  EC.out = args["output"]
   EC.ignore_error = args["force"]
   EC.options.cholesky.thr = args["choltol"]
   EC.options.cc.ampsvdtol = args["amptol"]
@@ -187,6 +192,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
   calc_fock_matrix(EC, closed_shell)
   EHF = calc_HF_energy(EC, closed_shell)
   println(addname*"HF energy: ",EHF)
+  flush(stdout)
 
   SP = EC.space
   for mname in method_names
@@ -210,6 +216,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     println(add2name*"MP2 correlation energy: ",EMp2)
     println(add2name*"MP2 total energy: ",EMp2+EHF)
     t1 = print_time(EC,t1,"MP2",1)
+    flush(stdout)
 
     if ecmethod.theory == "MP"
       continue
@@ -267,6 +274,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     else
       main_name = method_name(T1a,dc)
     end
+    flush(stdout)
 
     println(add2name*"$main_name correlation energy: ",ECC)
     println(add2name*"$main_name total energy: ",ECC+EHF)
@@ -288,7 +296,14 @@ function main()
     println("No input file given.")
     return
   end
-  ECdriver(EC, method_string, fcidump=fcidump, occa=occa, occb=occb)
+  if EC.out != ""
+    output = EC.out
+  else
+    output = nothing
+  end
+  redirect_stdio(stdout=output) do
+    ECdriver(EC, method_string, fcidump=fcidump, occa=occa, occb=occb)
+  end
 end
 if abspath(PROGRAM_FILE) == @__FILE__
   main()
diff --git a/src/cc.jl b/src/cc.jl
index 69e9ae0..2829991 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1411,6 +1411,7 @@ function calc_cc(EC::ECInfo, T1, T2, dc = false)
     NormT = 1.0 + NormT1 + NormT2
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
+    flush(stdout)
     if NormR < EC.options.cc.thr
       break
     end
@@ -1418,6 +1419,7 @@ function calc_cc(EC::ECInfo, T1, T2, dc = false)
   println()
   @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
   println()
+  flush(stdout)
 
   return Eh,T1,T2
 end
@@ -1470,6 +1472,7 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
     NormT = 1.0 + NormT1 + NormT2
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
+    flush(stdout)
     if NormR < EC.options.cc.thr
       break
     end
@@ -1477,6 +1480,7 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
   println()
   @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
   println()
+  flush(stdout)
   return Eh, T1a, T1b, T2a, T2b, T2ab
 end
 
@@ -1539,6 +1543,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
     NormT = 1.0 + NormT1 + NormT2 + NormT3
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
+    flush(stdout)
     if NormR < EC.options.cc.thr
       break
     end
@@ -1546,6 +1551,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
   println()
   @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f Sq.Norm of T3: %12.8f \n" NormT1 NormT2 NormT3
   println()
+  flush(stdout)
   
   return Eh,T1,T2
 end
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index fb26d2c..337e982 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -7,21 +7,32 @@ export ECInfo, parse_orbstring, get_occvirt
 
 include("options.jl")
 @with_kw mutable struct ECInfo
-  # path to scratch directory
+  """ path to scratch directory """
   scr::String = joinpath(tempdir(),"elemcojlscr")
+  """ output file """
+  out = ""
+  """ verbosity level """
   verbosity::Int = 2
-  # options
+  """ options """
   options::Options = Options()
 
+  """ fcidump """
   fd::FDump = FDump()
+  """ ignore various errors """
   ignore_error::Bool = false
-  # subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general
+  """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general """
   space::Dict{Char,Any} = Dict{Char,Any}()
+  """ fock matrix (for UHF: α) """
   fock::Array{Float64} = Float64[]
+  """ fock matrix (β) """
   fockb::Array{Float64} = Float64[]
+  """ occupied orbital energies (for UHF: α) """
   ϵo::Array{Float64} = Float64[]
+  """ virtual orbital energies (for UHF: α) """
   ϵv::Array{Float64} = Float64[]
+  """ occupied orbital energies (β) """
   ϵob::Array{Float64} = Float64[]
+  """ virtual orbital energies (β) """
   ϵvb::Array{Float64} = Float64[]
 end
 
diff --git a/src/options.jl b/src/options.jl
index 8fde780..948c864 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -2,40 +2,54 @@
 
 """ SCF options """
 @with_kw mutable struct ScfOptions
+  """ convergence threshold """
   thr::Float64 = 1.e-10
+  """ maximum number of iterations """
   maxit::Int = 50
 end
 
 """ Coupled-Cluster options """
 @with_kw mutable struct CcOptions
+  """ convergence threshold """
   thr::Float64 = 1.e-10
+  """ maximum number of iterations """
   maxit::Int = 50
+  """ level shift for singles """
   shifts::Float64 = 0.15
+  """ level shift for doubles """
   shiftp::Float64 = 0.2
+  """ level shift for triples """
   shiftt::Float64 = 0.2
-  # amplitude decomposition threshold
+  """ amplitude decomposition threshold """
   ampsvdtol::Float64 = 1.e-3
+  """ use kext for doubles residual """
   use_kext::Bool = true
+  """ calculate dressed <vv|vv> """
   calc_d_vvvv::Bool = false
+  """ calculate dressed <vv|vo> """
   calc_d_vvvo::Bool = false
+  """ calculate dressed <vo|vv> """
   calc_d_vovv::Bool = false
+  """ calculate dressed <vv|oo> """
   calc_d_vvoo::Bool = false
+  """ use a triangular kext if possible """
   triangular_kext::Bool = true
+  """ calculate (T) for decomposition """
   calc_t3_for_decomposition::Bool = false
 end
 
 """ cholesky options """
 @with_kw mutable struct CholeskyOptions
-  # cholesky threshold
+  """ cholesky threshold """
   thr::Float64 = 1.e-6
 end
 
 """ `ElemCo.jl` options """  
 @with_kw mutable struct Options
-  # SCF options
+  """ SCF options """
   scf::ScfOptions = ScfOptions()
-  # coupled-cluster options
+  """ coupled-cluster options """
   cc::CcOptions = CcOptions()
-  # cholesky options
+  """ cholesky options """
   cholesky::CholeskyOptions = CholeskyOptions()
 end
\ No newline at end of file

From fe666e257b2843feb145243233c19407ab8cc38e Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 19 Jul 2023 17:14:40 +0200
Subject: [PATCH 051/213] WIP: TD-CCSD

---
 src/cc.jl | 114 +++++++++++++++++++++++++++++++++++++++++++++++-------
 1 file changed, 100 insertions(+), 14 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index eefc5df..10b18e8 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1011,18 +1011,6 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   t1 = time_ns()
   SP = EC.space
   linearized::Bool = false
-  twodetcc::Bool = false
-  if( uppercase(EC.currentMethod[1:2]) == "TD" )
-    # TD-CC assumes open-shell singlet reference morba and norbb occupied
-    twodetcc = true
-    @assert length(setdiff(SP['o'],SP['O'])) == 1 && length(setdiff(SP['O'],SP['o'])) == 1 "TD-CCSD needs two open-shell alpha beta orbitals"
-    morb = setdiff(SP['o'],SP['O'])
-    norb = setdiff(SP['O'],SP['o'])
-    morba = findfirst(isequal(morb[1]),SP['o'])
-    norbb = findfirst(isequal(norb[1]),SP['O'])
-    morbb = findfirst(isequal(morb[1]),SP['V'])
-    norba = findfirst(isequal(norb[1]),SP['v'])
-  end
   if length(T1a) > 0
     calc_dressed_ints(EC,T1a,T1b)
     t1 = print_time(EC,t1,"dressing",2)
@@ -1377,14 +1365,112 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       R2a[b,a,j,i]    +=     x_adil[a,d,i,l] *  T2a[b,d,j,l]
     end
   end
-  if twodetcc
-    println("W: ", R2ab[norba,morbb,morba,norbb])
+  if( uppercase(EC.currentMethod[1:2]) == "TD" )
+    # TD-CC assumes open-shell singlet reference morba and norbb occupied
+    @assert length(setdiff(SP['o'],SP['O'])) == 1 && length(setdiff(SP['O'],SP['o'])) == 1 "TD-CCSD needs two open-shell alpha beta orbitals"
+    morb = setdiff(SP['o'],SP['O'])[1]
+    norb = setdiff(SP['O'],SP['o'])[1]
+    morba = findfirst(isequal(morb),SP['o'])
+    norbb = findfirst(isequal(norb),SP['O'])
+    morbb = findfirst(isequal(morb),SP['V'])
+    norba = findfirst(isequal(norb),SP['v'])
+    activeorbs = (morba,norbb,morbb,norba)
+    occcorea = collect(1:length(SP['o']))
+    occcoreb = collect(1:length(SP['O']))
+    filter!(x -> x != morba, occcorea)
+    filter!(x -> x != norbb, occcoreb)
+    occcore = (occcorea, occcoreb)
+    virtualsa = collect(1:length(SP['v']))
+    virtualsb = collect(1:length(SP['V']))
+    filter!(x -> x != norba, virtualsa)
+    filter!(x -> x != morbb, virtualsb)
+    virtuals = (virtualsa, virtualsb)
+    # println("W: ", R2ab[norba,morbb,morba,norbb])
     W = R2ab[norba,morbb,morba,norbb]
     R2ab[norba,morbb,morba,norbb] = 0.0
+    M1a = calc_M1a(occcore,virtuals,EC.space,'v','o',T1b, T2ab, activeorbs)
+    M1b = calc_M1b(occcore,virtuals,EC.space,'V','O',T1a, T2ab, activeorbs)
+    M2a = calc_M2a(occcore,virtuals,EC.space,'v','o',T1a,T1b,T2b,T2ab, activeorbs)
+    @tensoropt R1a[a,i] += M1a[a,i] * W
+    @tensoropt R1b[a,i] += M1b[a,i] * W
+    @tensoropt R2a[a,b,i,j] += M2a[a,b,i,j] * W
   end
   return R1a, R1b, R2a, R2b, R2ab
 end
 
+function calc_M1a(occcore,virtuals,SP::Dict{Char,Any},v1::Char,o1::Char,T1, T2, activeorbs)
+  morba, norbb, morbb, norba = activeorbs
+  occcorea, occcoreb = occcore
+  virtualsa, virtualsb = virtuals
+  M1 = zeros(length(SP[v1]),length(SP[o1]))
+  @tensoropt M1[norba,occcorea][i] += T2[norba,morbb,morba,occcoreb][i]
+  @tensoropt M1[virtualsa,morba][a] -= T2[norba,virtualsb,morba,norbb][a]
+  @tensoropt M1[virtualsa,occcorea][a,i] += T2[norba,morbb,morba,occcoreb][i] * T1[virtualsb,norbb][a]
+  @tensoropt M1[virtualsa,occcorea][a,i] += T2[norba,virtualsb,morba,norbb][a] * T1[morbb,occcoreb][i]
+  return M1
+end
+
+function calc_M1b(occcore,virtuals,SP::Dict{Char,Any},v1::Char,o1::Char,T1, T2, activeorbs)
+  morba, norbb, morbb, norba = activeorbs
+  occcorea, occcoreb = occcore
+  virtualsa, virtualsb = virtuals
+  M1 = zeros(length(SP[v1]),length(SP[o1]))
+  @tensoropt M1[morbb,occcoreb][i] += T2[norba,morbb,occcorea,norbb][i]
+  @tensoropt M1[virtualsb,norbb][a] -= T2[virtualsa,morbb,morba,norbb][a]
+  @tensoropt M1[virtualsb,occcoreb][a,i] += T2[norba,morbb,occcorea,norbb][i] * T1[virtualsa,morba][a]
+  @tensoropt M1[virtualsb,occcoreb][a,i] += T2[virtualsa,morbb,morba,norbb][a] * T1[norba,occcorea][i]
+  return M1
+end
+
+function calc_M2a(occcore,virtuals,SP::Dict{Char,Any},v1::Char,o1::Char,T1a,T1b,T2b,T2ab,activeorbs)
+  morba, norbb, morbb, norba = activeorbs
+  occcorea, occcoreb = occcore
+  virtualsa, virtualsb = virtuals
+  @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
+  @tensoropt T2t[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
+
+  M2 = zeros(length(SP[v1]),length(SP[v1]),length(SP[o1]),length(SP[o1]))
+  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
+  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][j] * T1[virtualsa,occcorea][a,i]
+  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
+  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,virtualsb,morba,occcoreb][a,j] * T1b[morbb,occcoreb][i]
+
+  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
+  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][j] * T2b[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][j] * T2b[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][b] * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][b] * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+
+  @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i]
+  return M2
+end
+
+function calc_M2b()
+end
+
+function calc_M2ab()
+end
+
 """
 Calculate coupled cluster amplitudes.
 

From bd86519034eb703920db0c6b91002964b3943662 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 19 Jul 2023 17:30:20 +0200
Subject: [PATCH 052/213] WIP: TD-CCSD

---
 src/cc.jl | 31 +++++++++++++++++++++----------
 1 file changed, 21 insertions(+), 10 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 10b18e8..f32b991 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1388,21 +1388,23 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     # println("W: ", R2ab[norba,morbb,morba,norbb])
     W = R2ab[norba,morbb,morba,norbb]
     R2ab[norba,morbb,morba,norbb] = 0.0
-    M1a = calc_M1a(occcore,virtuals,EC.space,'v','o',T1b, T2ab, activeorbs)
-    M1b = calc_M1b(occcore,virtuals,EC.space,'V','O',T1a, T2ab, activeorbs)
-    M2a = calc_M2a(occcore,virtuals,EC.space,'v','o',T1a,T1b,T2b,T2ab, activeorbs)
+    M1a = calc_M1a(occcore,virtuals,T1b, T2ab, activeorbs)
+    M1b = calc_M1b(occcore,virtuals,T1a, T2ab, activeorbs)
+    M2a = calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab, activeorbs)
+    M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
     @tensoropt R1a[a,i] += M1a[a,i] * W
     @tensoropt R1b[a,i] += M1b[a,i] * W
     @tensoropt R2a[a,b,i,j] += M2a[a,b,i,j] * W
+    @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
   end
   return R1a, R1b, R2a, R2b, R2ab
 end
 
-function calc_M1a(occcore,virtuals,SP::Dict{Char,Any},v1::Char,o1::Char,T1, T2, activeorbs)
+function calc_M1a(occcore,virtuals,T1, T2, activeorbs)
   morba, norbb, morbb, norba = activeorbs
   occcorea, occcoreb = occcore
   virtualsa, virtualsb = virtuals
-  M1 = zeros(length(SP[v1]),length(SP[o1]))
+  M1 = zeros(Float64,size(T1))
   @tensoropt M1[norba,occcorea][i] += T2[norba,morbb,morba,occcoreb][i]
   @tensoropt M1[virtualsa,morba][a] -= T2[norba,virtualsb,morba,norbb][a]
   @tensoropt M1[virtualsa,occcorea][a,i] += T2[norba,morbb,morba,occcoreb][i] * T1[virtualsb,norbb][a]
@@ -1410,11 +1412,11 @@ function calc_M1a(occcore,virtuals,SP::Dict{Char,Any},v1::Char,o1::Char,T1, T2,
   return M1
 end
 
-function calc_M1b(occcore,virtuals,SP::Dict{Char,Any},v1::Char,o1::Char,T1, T2, activeorbs)
+function calc_M1b(occcore,virtuals,T1, T2, activeorbs)
   morba, norbb, morbb, norba = activeorbs
   occcorea, occcoreb = occcore
   virtualsa, virtualsb = virtuals
-  M1 = zeros(length(SP[v1]),length(SP[o1]))
+  M1 = zeros(Float64,size(T1))
   @tensoropt M1[morbb,occcoreb][i] += T2[norba,morbb,occcorea,norbb][i]
   @tensoropt M1[virtualsb,norbb][a] -= T2[virtualsa,morbb,morba,norbb][a]
   @tensoropt M1[virtualsb,occcoreb][a,i] += T2[norba,morbb,occcorea,norbb][i] * T1[virtualsa,morba][a]
@@ -1422,14 +1424,14 @@ function calc_M1b(occcore,virtuals,SP::Dict{Char,Any},v1::Char,o1::Char,T1, T2,
   return M1
 end
 
-function calc_M2a(occcore,virtuals,SP::Dict{Char,Any},v1::Char,o1::Char,T1a,T1b,T2b,T2ab,activeorbs)
+function calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab,activeorbs)
   morba, norbb, morbb, norba = activeorbs
   occcorea, occcoreb = occcore
   virtualsa, virtualsb = virtuals
   @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
   @tensoropt T2t[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
 
-  M2 = zeros(length(SP[v1]),length(SP[v1]),length(SP[o1]),length(SP[o1]))
+  M2 = zeros(Float64,size(T2b))
   @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
   @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][j] * T1[virtualsa,occcorea][a,i]
   @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
@@ -1468,7 +1470,16 @@ end
 function calc_M2b()
 end
 
-function calc_M2ab()
+function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
+  morba, norbb, morbb, norba = activeorbs
+  occcorea, occcoreb = occcore
+  virtualsa, virtualsb = virtuals
+  @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
+  @tensoropt T2t[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
+
+  M2 = zeros(Float64,size(T2ab))
+  @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
+  return M2
 end
 
 """

From 80cb879e1240bffbdfb5e39cd566ec9a544ea38a Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 19 Jul 2023 18:50:07 +0200
Subject: [PATCH 053/213] WIP: M2ab

---
 src/cc.jl | 37 ++++++++++++++++++++++++++++++++++++-
 1 file changed, 36 insertions(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index f32b991..abc7640 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1475,10 +1475,45 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
   occcorea, occcoreb = occcore
   virtualsa, virtualsb = virtuals
   @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
-  @tensoropt T2t[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
+  @tensoropt T2ta[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
+  @tensoropt T2tab[a,b,i,j] := T2ab[a,b,i,j] + T1a[a,i] * T1b[b,j]
 
   M2 = zeros(Float64,size(T2ab))
   @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
+  @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
+  @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
+  @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
+
+  @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsb,occcoreb][b,i]
+  @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
+  @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
+  @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
+
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsb,occcoreb][b,j]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsa,morba,norbb][a] * T1b[occcoreb,morbb][i] * T1[virtualsb,occcoreb][b,j]
+
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a] * T1[virtualsb,occcoreb][b,j]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i] * T1[virtualsb,occcoreb][b,j]
+
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,occcorea,norbb][j] * T2ab[virtualsa,virtualsb,morba,occcoreb][b,a,i]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,morba,occcorea][i] * T2ab[virtualsa,virtualsb,occcorea,norbb][b,a,j]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[virtualsa,morbb,morba,norbb][b] * T2ab[norba,virtualsb,occcorea,occcoreb][a,j,i]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T2ab[virtualsa,morbb,occcorea,occcoreb][b,j,i]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,occcoreb,norbb][a,i] * T2a[norba,virtualsa,morba,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2a[norba,virtualsa,morba,occcorea][b,j] * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T1a[norba,occcorea][j] * T1a[virtualsa,morba][b]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T2ab[virtualsa,morbb,occcorea,norbb][b,j]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T2ab[virtualsa,morbb,morba,occcoreb][b,i]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][b,i] * T1a[norba,occcorea][j] * T1b[virtualsb,norbb][a]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T1a[virtualsa,morba][b] * T1b[morbb,occcoreb][i]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T2tab[virtualsa,virtualsb,morba,norbb][a,b]
+  
+  @tensoropt M2[norba,virtualsb,morba,norbb][a] -= T1a[virtualsa,morba][a]
+  @tensoropt M2[norba,morbb,morba,occcoreb][i] += T1a[norba,occcorea][i]
+  @tensoropt M2[virtualsa,virtualsb,morba,norbb][a,b] -= T2tab[virtualsa,virtualsb,morba,norbb][b,a]
+  @tensoropt M2[norba,morbb,occcorea,occcoreb][i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i]
+  @tensoropt M2[norba,virtualsb,morba,occcoreb][a,i] += T2ta[norba,virtualsa,occcorea,morba][a,i]
+  @tensoropt M2[virtualsa,morbb,morba,occcoreb][a,i] += T2tab[norba,virtualsb,occcorea,norbb][a,i]
   return M2
 end
 

From 8cd66bb8debaf4eb8a3b01186e7c2c3a395947ca Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 19 Jul 2023 19:20:23 +0200
Subject: [PATCH 054/213] WIP: M2b to be checked

---
 src/cc.jl | 45 ++++++++++++++++++++++++++++++++++++++++++++-
 1 file changed, 44 insertions(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index abc7640..cd1663a 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1391,10 +1391,12 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     M1a = calc_M1a(occcore,virtuals,T1b, T2ab, activeorbs)
     M1b = calc_M1b(occcore,virtuals,T1a, T2ab, activeorbs)
     M2a = calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab, activeorbs)
+    M2b = calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab, activeorbs)
     M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
     @tensoropt R1a[a,i] += M1a[a,i] * W
     @tensoropt R1b[a,i] += M1b[a,i] * W
     @tensoropt R2a[a,b,i,j] += M2a[a,b,i,j] * W
+    @tensoropt R2b[a,b,i,j] += M2b[a,b,i,j] * W
     @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
   end
   return R1a, R1b, R2a, R2b, R2ab
@@ -1467,7 +1469,48 @@ function calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab,activeorbs)
   return M2
 end
 
-function calc_M2b()
+function calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab,activeorbs)
+  # morba, norbb, morbb, norba = activeorbs
+  norbb, morba, norba, morbb = activeorbs
+  occcoreb, occcorea = occcore
+  virtualsb, virtualsa = virtuals
+  @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
+  @tensoropt T2t[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
+
+  M2 = zeros(Float64,size(T2a))
+  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
+  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][j] * T1[virtualsa,occcorea][a,i]
+  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
+  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,virtualsb,morba,occcoreb][a,j] * T1b[morbb,occcoreb][i]
+
+  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
+  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+
+  @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i]
+  return M2
 end
 
 function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)

From f92ea0ccdb68425d8d8ca293549c848c3984d507 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 20 Jul 2023 08:19:55 +0200
Subject: [PATCH 055/213] Decomplexify orbitals in BO-HF

---
 examples/bo-dcsd.jl | 46 +++++++++++++++++++++++++++++++++++++++
 src/bohf.jl         | 52 +++++++++++++++++++++++++++++++++------------
 src/fock.jl         | 50 ++++++++++++++++++++++++++-----------------
 src/options.jl      |  4 +++-
 src/tensortools.jl  | 32 +++++++++++++++++++++++++++-
 5 files changed, 148 insertions(+), 36 deletions(-)
 create mode 100644 examples/bo-dcsd.jl

diff --git a/examples/bo-dcsd.jl b/examples/bo-dcsd.jl
new file mode 100644
index 0000000..609bd18
--- /dev/null
+++ b/examples/bo-dcsd.jl
@@ -0,0 +1,46 @@
+# example: calculate DCSD/BO-HF/DCSD for all FCIDUMPs in "./*/" folders
+# modify include path to point to the ElemCo.jl-devel folder
+
+include("ElemCo.jl-devel/src/ElemCo.jl")
+using .ElemCo
+using .ElemCo.ECInfos
+using .ElemCo.BOHF
+using .ElemCo.FciDump
+
+skip = false
+# if uncommented: skip all folders upto some specific folder 
+#skip = true
+for dir in readdir()
+  if skip
+    if dir == "H2O2"
+      global skip = false
+    else
+      continue
+    end
+  end
+  if !isdir(dir) || dir == "H" #atm skip H
+    continue
+  end
+  println(dir)
+  cd(dir)
+  fcidump = "FCIDUMP"
+  output = "bo-dcsd.out"
+  EC = ECInfo()
+  redirect_stdio(stdout=output) do
+    EHF, EMP2, ECCSD = ECdriver(EC, "dcsd"; fcidump)
+
+    # to do directly BO-HF without calculating dcsd uncomment next line
+    #setup_scratch_and_fcidump(EC, fcidump)
+    if ElemCo.is_closed_shell(EC)[1]
+      EBOHF, ϵ,CMOl,CMOr = bohf(EC)
+    else
+      EBOHF, ϵ,CMOl,CMOr = bouhf(EC)
+    end
+    display(ϵ)
+    transform_fcidump(EC.fd, CMOl, CMOr)
+    EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")
+  end
+  cd("..")
+end
+
+
diff --git a/src/bohf.jl b/src/bohf.jl
index 5f18d1a..9384315 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -14,33 +14,34 @@ export bohf, bouhf
 """ bo-hf on fcidump"""
 function bohf(EC::ECInfo)
   println("Bi-orthogonal Hartree-Fock")
+  flush(stdout)
   SP = EC.space
   norb = length(SP[':'])
   diis = Diis(EC.scr)
   thren = sqrt(EC.options.scf.thr)*0.1
   Enuc = EC.fd.int0
-  cMOl = Matrix(I, norb, norb)
-  cMOr = Matrix(I, norb, norb)
+  cMOl = Matrix{Float64}(I, norb, norb)
+  cMOr = Matrix{Float64}(I, norb, norb)
   ϵ = zeros(norb)
   hsmall = integ1(EC.fd,SCα)
   EHF = 0.0
   previousEHF = 0.0
   println("Iter     Energy      DE          Res         Time")
+  flush(stdout)
   t0 = time_ns()
   for it=1:EC.options.scf.maxit
     fock = gen_fock(EC,cMOl,cMOr)
-    cMOl2 = cMOl[:,SP['o']]
-    cMOr2 = cMOr[:,SP['o']]
+    den = gen_density_matrix(EC, cMOl, cMOr, SP['o'])
     fhsmall = fock + hsmall
-    @tensoropt efhsmall = scalar(cMOl2[p,i]*fhsmall[p,q]*cMOr2[q,i])
+    @tensoropt efhsmall = scalar(den[p,q]*fhsmall[p,q])
     EHF = efhsmall + Enuc
     ΔE = EHF - previousEHF 
     previousEHF = EHF
-    den2 = cMOl2*cMOr2'
-    Δfock = den2'*fock - fock*den2'
+    Δfock = den'*fock - fock*den'
     var = sum(abs2,Δfock)
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt
+    flush(stdout)
     if abs(ΔE) < thren && var < EC.options.scf.thr
       break
     end
@@ -49,39 +50,49 @@ function bohf(EC::ECInfo)
     cMOl = (inv(cMOr))'
     # display(ϵ)
   end
+  # check MOs to be real
+  rotate_eigenvectors_to_real!(cMOr,ϵ)
+  #cMOr_real = real.(cMOr)    
+  #if sum(abs2,cMOr) - sum(abs2,cMOr_real) > EC.options.scf.imagtol
+    #println("Large imaginary part in orbital coefficients neglected!")
+    #println("Difference between squared norms:",sum(abs2,cMOr)-sum(abs2,cMOr_real))
+  #end
+  #cMOr = cMOr_real
+  cMOl = (inv(cMOr))'
   println("BO-HF energy: ", EHF)
+  flush(stdout)
   return EHF, ϵ, cMOl, cMOr
 end
 
 """ bo-uhf on fcidump"""
 function bouhf(EC::ECInfo)
   println("Bi-orthogonal unrestricted Hartree-Fock")
+  flush(stdout)
   SP = EC.space
   norb = length(SP[':'])
   diis = Diis(EC.scr)
   thren = sqrt(EC.options.scf.thr)*0.1
   Enuc = EC.fd.int0
   # 1: alpha, 2: beta (cMOs can become complex(?))
-  cMOl = Any[Matrix(I, norb, norb), Matrix(I, norb, norb)]
+  cMOl = Any[Matrix{Float64}(I, norb, norb), Matrix{Float64}(I, norb, norb)]
   cMOr = deepcopy(cMOl)
   ϵ = Any[zeros(norb), zeros(norb)]
   hsmall = [integ1(EC.fd,SCα), integ1(EC.fd,SCβ)]
   EHF = 0.0
   previousEHF = 0.0
   println("Iter     Energy      DE          Res         Time")
+  flush(stdout)
   t0 = time_ns()
   for it=1:EC.options.scf.maxit
     fock = gen_ufock(EC,cMOl,cMOr)
-    efhsmall = [0.0, 0.0]
+    efhsmall = Any[0.0, 0.0]
     Δfock = Any[zeros(norb,norb), zeros(norb,norb)]
     var = 0.0
     for (ispin, sp) = enumerate(['o', 'O'])
-      cMOlo = cMOl[ispin][:,SP[sp]]
-      cMOro = cMOr[ispin][:,SP[sp]]
+      den = gen_density_matrix(EC, cMOl[ispin], cMOr[ispin], SP[sp])
       fhsmall = fock[ispin] + hsmall[ispin]
-      @tensoropt efh = 0.5*scalar(cMOlo[p,i]*fhsmall[p,q]*cMOro[q,i])
+      @tensoropt efh = 0.5*scalar(den[p,q]*fhsmall[p,q])
       efhsmall[ispin] = efh
-      den = cMOlo*cMOro'
       Δfock[ispin] = den'*fock[ispin] - fock[ispin]*den'
       var += sum(abs2,Δfock[ispin])
     end
@@ -90,6 +101,7 @@ function bouhf(EC::ECInfo)
     previousEHF = EHF
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt
+    flush(stdout)
     if abs(ΔE) < thren && var < EC.options.scf.thr
       break
     end
@@ -100,11 +112,23 @@ function bouhf(EC::ECInfo)
     end
     # display(ϵ)
   end
+  # check MOs to be real
+  for ispin = 1:2
+    rotate_eigenvectors_to_real!(cMOr[ispin],ϵ[ispin])
+    #cMOr_real = real.(cMOr[ispin])    
+    #if sum(abs2,cMOr[ispin]) - sum(abs2,cMOr_real) > EC.options.scf.imagtol
+      #println("Large imaginary part in orbital coefficients neglected!")
+      #println("Difference between squared norms:",sum(abs2,cMOr[ispin])-sum(abs2,cMOr_real))
+    #end
+    #cMOr[ispin] = cMOr_real
+    cMOl[ispin] = (inv(cMOr[ispin]))'
+  end
   println("BO-UHF energy: ", EHF)
+  flush(stdout)
   return EHF, ϵ, cMOl, cMOr
 end
 
 
 
 
-end # module BOHF
\ No newline at end of file
+end # module BOHF
diff --git a/src/fock.jl b/src/fock.jl
index dc092c9..5a9cdf5 100644
--- a/src/fock.jl
+++ b/src/fock.jl
@@ -12,7 +12,7 @@ using ..ElemCo.ECInfos
 using ..ElemCo.TensorTools
 using ..ElemCo.FciDump
 
-export gen_fock, gen_ufock
+export gen_fock, gen_ufock, gen_density_matrix
 
 """ calc closed-shell fock matrix """
 function gen_fock(EC::ECInfo)
@@ -49,41 +49,51 @@ function gen_fock(EC::ECInfo, spincase::SpinCase)
   return fock, ϵo, ϵv
 end
 
+""" generate D_{μν}=C^l_{μi} C^r_{νi} with i defined by occvec
+    Only real part of D is kept.
+""" 
+function gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occvec)
+  CMOlo = CMOl[:,occvec]
+  CMOro = CMOr[:,occvec]
+  @tensoropt den[r,s] := CMOlo[r,i]*CMOro[s,i]
+  denr = real.(den)
+  if sum(abs2,den) - sum(abs2,denr) > EC.options.scf.imagtol
+    println("Large imaginary part in density matrix neglected!")
+    println("Difference between squared norms:",sum(abs2,den)-sum(abs2,denr))
+  end
+  return denr
+end
+
 """ calc fock matrix for non-fcidump orbitals """
 function gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)
-  occ2 = EC.space['o']
   @assert EC.space['o'] == EC.space['O'] # closed-shell
-  CMOl2 = CMOl[:,occ2]
-  CMOr2 = CMOr[:,occ2]
+  occ2 = EC.space['o']
+  den = gen_density_matrix(EC, CMOl, CMOr, occ2)
   @tensoropt begin 
     fock[p,q] := integ1(EC.fd,SCα)[p,q] 
-    fock[p,q] += 2.0*ints2(EC,"::::",SCα)[p,r,q,s] * (CMOl2[r,i]*CMOr2[s,i])
-    fock[p,q] -= ints2(EC,"::::",SCα)[p,r,s,q] * CMOl2[r,i]*CMOr2[s,i]
+    fock[p,q] += 2.0*ints2(EC,"::::",SCα)[p,r,q,s] * den[r,s]
+    fock[p,q] -= ints2(EC,"::::",SCα)[p,r,s,q] * den[r,s]
   end
   return fock
 end
+
 """ calc UHF fock matrix for non-fcidump orbitals """
 function gen_fock(EC::ECInfo, spincase::SpinCase, CMOl::AbstractArray, CMOr::AbstractArray,
                   CMOlOS::AbstractArray, CMOrOS::AbstractArray)
   if spincase == SCα
-    CMOlOSo = CMOlOS[:,EC.space['O']]
-    CMOrOSo = CMOrOS[:,EC.space['O']]
-    @tensoropt fock[p,q] := ints2(EC,"::::",SCαβ)[p,r,q,s]*(CMOlOSo[r,i]*CMOrOSo[s,i])
+    denOS = gen_density_matrix(EC, CMOlOS, CMOrOS, EC.space['O'])
+    @tensoropt fock[p,q] := ints2(EC,"::::",SCαβ)[p,r,q,s]*denOS[r,s]
     spo = 'o'
   else
-    CMOlOSo = CMOlOS[:,EC.space['o']]
-    CMOrOSo = CMOrOS[:,EC.space['o']]
-    @tensoropt fock[p,q] := ints2(EC,"::::",SCαβ)[r,p,s,q]*(CMOlOSo[r,i]*CMOrOSo[s,i])
+    denOS = gen_density_matrix(EC, CMOlOS, CMOrOS, EC.space['o'])
+    @tensoropt fock[p,q] := ints2(EC,"::::",SCαβ)[r,p,s,q]*denOS[r,s]
     spo = 'O'
   end
-  occ = EC.space[spo]
-  CMOlo = CMOl[:,occ]
-  CMOro = CMOr[:,occ]
-  @tensoropt begin 
-    fock[p,q] += integ1(EC.fd,spincase)[p,q] 
-    fock[p,q] += ints2(EC,"::::",spincase)[p,r,q,s] * (CMOlo[r,i]*CMOro[s,i])
-    fock[p,q] -= ints2(EC,"::::",spincase)[p,r,s,q] * CMOlo[r,i]*CMOro[s,i]
-  end
+  den =  gen_density_matrix(EC, CMOl, CMOr, EC.space[spo])
+  ints = ints2(EC,"::::",spincase)
+  @tensoropt fock[p,q] += ints[p,r,q,s] * den[r,s] 
+  @tensoropt fock[p,q] -= ints[p,r,s,q] * den[r,s]
+  @tensoropt fock[p,q] += integ1(EC.fd,spincase)[p,q] 
   return fock
 end
 
diff --git a/src/options.jl b/src/options.jl
index 948c864..156514b 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -6,6 +6,8 @@
   thr::Float64 = 1.e-10
   """ maximum number of iterations """
   maxit::Int = 50
+  """ tolerance for imaginary part of MO coefs (for biorthogonal) """
+  imagtol::Float64 = 1.e-8
 end
 
 """ Coupled-Cluster options """
@@ -52,4 +54,4 @@ end
   cc::CcOptions = CcOptions()
   """ cholesky options """
   cholesky::CholeskyOptions = CholeskyOptions()
-end
\ No newline at end of file
+end
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 4a83999..bbf99ff 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -7,7 +7,7 @@ using ..ElemCo.ECInfos
 using ..ElemCo.FciDump
 using ..ElemCo.MyIO
 
-export save, load, mmap, newmmap, closemmap, ints1, ints2, sqrtinvchol, invchol
+export save, load, mmap, newmmap, closemmap, ints1, ints2, sqrtinvchol, invchol, rotate_eigenvectors_to_real!
 
 function save(EC::ECInfo, fname::String, a::AbstractArray)
   miosave(joinpath(EC.scr, fname*".bin"), a)
@@ -150,5 +150,35 @@ function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   return M * M'
 end
 
+""" transform complex eigenvectors of a real matrix to a real space 
+    such that they block-diagonalize the matrix
+"""
+function rotate_eigenvectors_to_real!(evecs::AbstractMatrix, evals::AbstractVector)
+  npairs = 0
+  skip = false
+  for i = 1:length(evals)
+    if skip 
+      skip = false
+      continue
+    end
+    if abs(imag(evals[i])) > 0.0
+      println("complex: ",evals[i], " ",i)
+      if evals[i] == conj(evals[i+1])
+        evecs[:,i] = real.(evecs[:,i])
+        @assert  evecs[:,i] == real.(evecs[:,i+1])
+        evecs[:,i+1] = imag.(evecs[:,i+1])
+        normalize!(evecs[:,i])
+        normalize!(evecs[:,i+1])
+        npairs += 1
+        skip = true
+      else
+        error("eigenvalue pair expected but not found: conj(",evals[i], ") != ",evals[i+1])
+      end
+    end
+  end
+  if npairs > 0
+    println("$npairs eigenvector pairs rotated to the real space")
+  end
+end
 
 end #module

From fa5a77d4b45a4b6304d9140584d2d29c9db1a20e Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 20 Jul 2023 10:16:29 +0200
Subject: [PATCH 056/213] Fix --test for new test files

---
 src/ElemCo.jl   |  4 ++++
 test/df_hf.jl   | 10 +++++++---
 test/h2o_st1.jl |  6 +++++-
 3 files changed, 16 insertions(+), 4 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 98e1814..7ae2bc7 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -40,6 +40,10 @@ using .TensorTools
 using .Focks
 using .CoupledCluster
 using .FciDump
+using .MSystem
+using .BOHF
+using .DFHF
+using .DfDump
 
 
 export ECdriver, setup_scratch_and_fcidump
diff --git a/test/df_hf.jl b/test/df_hf.jl
index 647fae5..e7167c1 100644
--- a/test/df_hf.jl
+++ b/test/df_hf.jl
@@ -4,9 +4,13 @@ EHF_test   = -76.02253606201079
 EMP2_test  =  -0.20694998731941067
 EDCSD_test =  -0.22117576578925288
 
-using ElemCo.MSystem
-using ElemCo.DFHF
-using ElemCo.DfDump
+try
+  using ElemCo.MSystem
+  using ElemCo.DFHF
+  using ElemCo.DfDump
+catch
+  #using .MSystem
+end
 
 xyz="bohr
      O      0.000000000    0.000000000   -0.130186067
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index 6f22bcf..9e95443 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -17,7 +17,11 @@ EHF, EMP2, ECCSD = ECdriver(EC, "ccsd"; fcidump)
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
-using ElemCo.BOHF
+try
+  using ElemCo.BOHF
+catch
+  #using .BOHF
+end
 #setup_scratch_and_fcidump(EC, fcidump)
 EBOHF, ϵ,CMOl,CMOr = bohf(EC)
 transform_fcidump(EC.fd, CMOl, CMOr)

From d38c9f8f688d61f28467dfd3f786b50d70c96d4a Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 20 Jul 2023 11:41:48 +0200
Subject: [PATCH 057/213] corrected M2b

---
 src/cc.jl | 65 ++++++++++++++++++++++++++++---------------------------
 1 file changed, 33 insertions(+), 32 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index cd1663a..29299cd 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1477,39 +1477,40 @@ function calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab,activeorbs)
   @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
   @tensoropt T2t[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
 
+  P12 = (2,1,4,3)
   M2 = zeros(Float64,size(T2a))
-  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
-  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][j] * T1[virtualsa,occcorea][a,i]
-  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
-  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,virtualsb,morba,occcoreb][a,j] * T1b[morbb,occcoreb][i]
-
-  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
-  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
-
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
-
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
-
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
-
-  @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
+  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T1[virtualsa,occcorea][a,i]
+  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
+  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,j] * T1b[morbb,occcoreb][i]
+
+  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
+  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+
+  @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i]
   return M2
 end
 

From 314d5394ec37e1abf02d97b51425d61fda6779d0 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 20 Jul 2023 15:36:48 +0200
Subject: [PATCH 058/213] fix bug

---
 src/cc.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index 29299cd..e1bbf64 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1534,7 +1534,7 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
   @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
 
   @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsb,occcoreb][b,j]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsa,morba,norbb][a] * T1b[occcoreb,morbb][i] * T1[virtualsb,occcoreb][b,j]
+  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsa,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsb,occcoreb][b,j]
 
   @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a] * T1[virtualsb,occcoreb][b,j]
   @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i] * T1[virtualsb,occcoreb][b,j]

From df7bcf4a30686724b5e51256469f1f3160d4ac18 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 20 Jul 2023 15:37:28 +0200
Subject: [PATCH 059/213] print W

---
 src/cc.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index e1bbf64..0d5048b 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1385,7 +1385,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     filter!(x -> x != norba, virtualsa)
     filter!(x -> x != morbb, virtualsb)
     virtuals = (virtualsa, virtualsb)
-    # println("W: ", R2ab[norba,morbb,morba,norbb])
+    println("W: ", R2ab[norba,morbb,morba,norbb])
     W = R2ab[norba,morbb,morba,norbb]
     R2ab[norba,morbb,morba,norbb] = 0.0
     M1a = calc_M1a(occcore,virtuals,T1b, T2ab, activeorbs)

From 837d770dea45125d8acf4cc3bbe044cd0ca682ed Mon Sep 17 00:00:00 2001
From: dnkats <d.kats@fkf.mpg.de>
Date: Sun, 23 Jul 2023 07:59:27 +0200
Subject: [PATCH 060/213] Refactoring UCCSD code, allow for 1-el. calculations
 (#25)

(use EC.noccb to skip some problems of @tensoropt for zero-length
dimensions)
---
 src/ElemCo.jl  |   2 +
 src/cc.jl      | 517 ++++++++++++++++++++++++++-----------------------
 src/ecinfos.jl |   4 +
 src/fock.jl    |  18 +-
 4 files changed, 299 insertions(+), 242 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 7ae2bc7..ea274b9 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -149,6 +149,8 @@ function setup_scratch_and_fcidump(EC::ECInfo, fcidump, occa="-", occb="-" )
 
   SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec, ms2)
   SP[':'] = 1:norb
+  EC.nocc = length(SP['o'])
+  EC.noccb = length(SP['O'])
 end
 
 function is_closed_shell(EC::ECInfo)
diff --git a/src/cc.jl b/src/cc.jl
index 2829991..a4e75eb 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -79,10 +79,12 @@ function calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false)
   SP = EC.space
   ET1 = 0.0
   if !fock_only
-    @tensoropt begin
-      ET1 += 0.5*scalar((T1a[a,i]*T1a[b,j]-T1a[b,i]*T1a[a,j])*ints2(EC,"oovv")[i,j,a,b])
-      ET1 += 0.5*scalar((T1b[a,i]*T1b[b,j]-T1b[b,i]*T1b[a,j])*ints2(EC,"OOVV")[i,j,a,b])
-      ET1 += scalar(T1a[a,i]*T1b[b,j]*ints2(EC,"oOvV")[i,j,a,b])
+    @tensoropt ET1 += 0.5*scalar((T1a[a,i]*T1a[b,j]-T1a[b,i]*T1a[a,j])*ints2(EC,"oovv")[i,j,a,b])
+    if EC.noccb > 0
+      @tensoropt begin
+        ET1 += 0.5*scalar((T1b[a,i]*T1b[b,j]-T1b[b,i]*T1b[a,j])*ints2(EC,"OOVV")[i,j,a,b])
+        ET1 += scalar(T1a[a,i]*T1b[b,j]*ints2(EC,"oOvV")[i,j,a,b])
+      end
     end
   end
   @tensoropt begin
@@ -148,8 +150,10 @@ end
 function calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b, R2ab)
   SP = EC.space
   Eh = calc_hylleraas4spincase(EC, 'o','v','o','v', T1a, T2a, R1a, R2a, EC.fock[SP['o'],SP['v']])
-  Eh += calc_hylleraas4spincase(EC, 'O','V','O','V', T1b, T2b, R1b, R2b, EC.fockb[SP['O'],SP['V']])
-  Eh += calc_hylleraas4spincase(EC, 'o','v','O','V', Float64[], T2ab, Float64[], R2ab, Float64[])
+  if EC.noccb > 0
+    Eh += calc_hylleraas4spincase(EC, 'O','V','O','V', T1b, T2b, R1b, R2b, EC.fockb[SP['O'],SP['V']])
+    Eh += calc_hylleraas4spincase(EC, 'o','v','O','V', Float64[], T2ab, Float64[], R2ab, Float64[])
+  end
   return Eh
 end
 
@@ -180,11 +184,17 @@ function calc_doubles_norm(T2a, T2b, T2ab)
   return NormT2
 end
 
+""" lengths of orbital spaces """
+function lenspace(EC::ECInfo, o1::Char, o2::Char)
+  return length(EC.space[o1]), length(EC.space[o2])
+end
+
 """ dress integrals with singles. 
     The singles and orbspaces for first and second electron are T1,o1,v1 and T12,o2,v2, respectively."""
 function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char)
   t1 = time_ns()
   mixed = (o1 != o2)
+  no1, no2 = lenspace(EC,o1,o2)
   # first make half-transformed integrals
   if EC.options.cc.calc_d_vvvv
     # <a\hat c|bd>
@@ -223,18 +233,20 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   # <\hat a k| \hat j l)
   hd_vooo = ints2(EC,v1*o2*o1*o2)
   vovo = ints2(EC,v1*o2*v1*o2)
-  @tensoropt begin
-    hd_vooo[a,k,j,l] -= hd_oooo[i,k,j,l] * T1[a,i]
-    hd_vooo[a,k,j,l] += vovo[a,k,b,l] * T1[b,j]
+  @tensoropt hd_vooo[a,k,j,l] -= hd_oooo[i,k,j,l] * T1[a,i]
+  if no2 > 0
+    @tensoropt hd_vooo[a,k,j,l] += vovo[a,k,b,l] * T1[b,j]
   end
   t1 = print_time(EC,t1,"dress hd_"*v1*o2*o1*o2,3)
   if mixed
     # <k\hat a | l\hat j )
     hd_ovoo = ints2(EC,o1*v2*o1*o2)
     ovov = ints2(EC,o1*v2*o1*v2)
-    @tensoropt begin
-      hd_ovoo[k,a,l,j] -= hd_oooo[k,i,l,j] * T12[a,i]
-      hd_ovoo[k,a,l,j] += ovov[k,a,l,b] * T12[b,j]
+    if no1 > 0 && no2 > 0
+      @tensoropt begin
+        hd_ovoo[k,a,l,j] -= hd_oooo[k,i,l,j] * T12[a,i]
+        hd_ovoo[k,a,l,j] += ovov[k,a,l,b] * T12[b,j]
+      end
     end
     t1 = print_time(EC,t1,"dress hd_"*o1*v2*o1*o2,3)
   end
@@ -256,15 +268,19 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     oOvV = nothing
     save(EC,"d_"*o1*o2*o1*v2,d_ooov)
     t1 = print_time(EC,t1,"dress d_"*o1*o2*o1*v2,3)
-    @tensoropt begin
-      d_voov[a,i,j,d] -= d_ooov[k,i,j,d] * T1[a,k]
-      d_voov[a,i,j,d] += vovv[a,i,b,d] * T1[b,j]
+    if no1 > 0 && no2 > 0
+      @tensoropt begin
+        d_voov[a,i,j,d] -= d_ooov[k,i,j,d] * T1[a,k]
+        d_voov[a,i,j,d] += vovv[a,i,b,d] * T1[b,j]
+      end
     end
     save(EC,"d_"*v1*o2*o1*v2,d_voov)
   else
-    @tensoropt begin
-      d_voov[a,k,j,d] -= d_oovo[k,i,d,j] * T1[a,i]
-      d_voov[a,k,j,d] += vovv[a,k,b,d] * T1[b,j]
+    if no1 > 0 && no2 > 0
+      @tensoropt begin
+        d_voov[a,k,j,d] -= d_oovo[k,i,d,j] * T1[a,i]
+        d_voov[a,k,j,d] += vovv[a,k,b,d] * T1[b,j]
+      end
     end
     save(EC,"d_"*v1*o2*o1*v2,d_voov)
   end
@@ -272,7 +288,9 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   # finish half-dressing
   # <ak|b \hat l>
   hd_vovo = ints2(EC,v1*o2*v1*o2)
-  @tensoropt hd_vovo[a,k,b,l] += vovv[a,k,b,d] * T12[d,l]
+  if no2 > 0
+    @tensoropt hd_vovo[a,k,b,l] += vovv[a,k,b,d] * T12[d,l]
+  end
   vovv = nothing
   if mixed
     # <k\hat a|dj>
@@ -362,7 +380,9 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   t1 = print_time(EC,t1,"dress d_"*v1*o2*v1*o2,3)
   # <aj\hat|kl>
   d_vooo = hd_vooo
-  @tensoropt d_vooo[a,k,j,l] += d_voov[a,k,j,d] * T12[d,l]
+  if no1 > 0 && no2 > 0
+    @tensoropt d_vooo[a,k,j,l] += d_voov[a,k,j,d] * T12[d,l]
+  end
   save(EC,"d_"*v1*o2*o1*o2,d_vooo)
   if mixed
     d_ovoo = hd_ovoo
@@ -458,8 +478,10 @@ function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
   SP = EC.space
   if isuppercase(o1)
     spin = SCβ
+    no1 = EC.noccb
   else
     spin = SCα
+    no1 = EC.nocc
   end
   # dress 1-el part
   d_int1 = deepcopy(integ1(EC.fd,spin))
@@ -482,14 +504,15 @@ function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
   d_vovo = load(EC,"d_"*v1*o1*v1*o1)
   @tensoropt fvv[a,b] := d_vovo[a,k,b,k]
   d_vovo = nothing
-  d_voov = load(EC,"d_"*v1*o1*o1*v1)
-  @tensoropt fvv[a,b] -= d_voov[a,k,k,b]
-  d_voov = nothing
+  if no1 > 0 
+    d_voov = load(EC,"d_"*v1*o1*o1*v1)
+    @tensoropt fvv[a,b] -= d_voov[a,k,k,b]
+    d_voov = nothing
+  end
   dfock[SP[o1],SP[o1]] += foo
   dfock[SP[v1],SP[o1]] += fvo
   dfock[SP[o1],SP[v1]] += fov
   dfock[SP[v1],SP[v1]] += fvv
-
   save(EC,"dfock"*o1,dfock)
   t1 = print_time(EC,t1,"dress fock",3)
 end
@@ -539,8 +562,8 @@ function dress_fock_oppositespin(EC::ECInfo)
 end
 
 """dress integrals with singles"""
-function calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[]) #todo add closed-shell bool
-  if length(T1b) == 0
+function calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[])
+  if ndims(T1b) != 2
     calc_dressed_ints(EC,T1a,T1a,'o','v','o','v')
     dress_fock_closedshell(EC,T1a)
   else
@@ -639,7 +662,7 @@ function method_name(T1, dc = false)
   else
     name = "CC"
   end
-  if length(T1) == 0
+  if ndims(T1) != 2
     name *= "D"
   else
     name *= "SD"
@@ -1011,7 +1034,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   t1 = time_ns()
   SP = EC.space
   linearized::Bool = false
-  if length(T1a) > 0
+  if ndims(T1a) == 2
     calc_dressed_ints(EC,T1a,T1b)
     t1 = print_time(EC,t1,"dressing",2)
   else
@@ -1045,60 +1068,46 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       R1b = dint1b[SP['V'],SP['O']]
     else
       fai = dfock[SP['v'],SP['o']]
-      d_vovv = load(EC,"d_vovv")
       fAI = dfockb[SP['V'],SP['O']]
-      d_VOVV = load(EC,"d_VOVV")
-      d_vOvV = load(EC,"d_vOvV")
-      d_oVvV = load(EC,"d_oVvV")
       @tensoropt begin
         R1a[a,i] :=  fai[a,i]
         R1b[a,i] :=  fAI[a,i]
-        R1a[a,i] += d_vovv[a,k,b,d] * T2a[b,d,i,k]
-        R1b[A,I] += d_VOVV[A,K,B,D] * T2b[B,D,I,K]
-        R1a[a,i] += d_vOvV[a,K,b,D] * T2ab[b,D,i,K]
-        R1b[A,I] += d_oVvV[k,A,d,B] * T2ab[d,B,k,I]
       end
+      d_vovv = load(EC,"d_vovv")
+      @tensoropt R1a[a,i] += d_vovv[a,k,b,d] * T2a[b,d,i,k]
+      d_vovv = nothing
+      d_VOVV = load(EC,"d_VOVV")
+      @tensoropt R1b[A,I] += d_VOVV[A,K,B,D] * T2b[B,D,I,K]
+      d_VOVV = nothing
+      d_vOvV = load(EC,"d_vOvV")
+      @tensoropt R1a[a,i] += d_vOvV[a,K,b,D] * T2ab[b,D,i,K]
+      d_vOvV = nothing
+      d_oVvV = load(EC,"d_oVvV")
+      @tensoropt R1b[A,I] += d_oVvV[k,A,d,B] * T2ab[d,B,k,I]
+      d_oVvV = nothing
     end
     fia = dfock[SP['o'],SP['v']]
-    d_oovo = load(EC,"d_oovo")
-    d_OOVO = load(EC,"d_OOVO")
     fIA = dfockb[SP['O'],SP['V']]
-    d_oOoV = load(EC,"d_oOoV")
-    d_oOvO = load(EC,"d_oOvO")
     @tensoropt begin
       R1a[a,i] += fia[j,b] * T2a[a,b,i,j]
       R1b[A,I] += fIA[J,B] * T2b[A,B,I,J]
-
-      R1a[a,i] -= d_oovo[k,j,d,i] * T2a[a,d,j,k]
-      R1b[A,I] -= d_OOVO[K,J,D,I] * T2b[A,D,J,K]
-
       R1a[a,i] += fIA[J,B] * T2ab[a,B,i,J]
       R1b[A,I] += fia[j,b] * T2ab[b,A,j,I]
-
-      R1a[a,i] -= d_oOoV[j,K,i,D] * T2ab[a,D,j,K]
-      R1b[A,I] -= d_oOvO[k,J,d,I] * T2ab[d,A,k,J]
     end
-  end
-
-
-  if !linearized
-    oovv = ints2(EC,"oovv")
-    OOVV = ints2(EC,"OOVV")
-    oOvV = ints2(EC,"oOvV")
-    dcfac = dc ? 0.5 : 1.0
-    @tensoropt begin
-      xij[i,j] := fij[i,j]
-      xIJ[i,j] := fIJ[i,j]
-      xab[i,j] := fab[i,j]
-      xAB[i,j] := fAB[i,j]
-      xij[i,j] += dcfac * oovv[i,k,b,d] * T2a[b,d,j,k]
-      xab[a,b] -= dcfac * oovv[i,k,b,d] * T2a[a,d,i,k]
-      xIJ[I,J] += dcfac * OOVV[I,K,B,D] * T2b[B,D,J,K]
-      xAB[A,B] -= dcfac * OOVV[I,K,B,D] * T2b[A,D,I,K]
-      xij[i,j] += dcfac * oOvV[i,K,b,D] * T2ab[b,D,j,K]
-      xab[a,b] -= dcfac * oOvV[i,K,b,D] * T2ab[a,D,i,K]
-      xIJ[I,J] += dcfac * oOvV[k,I,d,B] * T2ab[d,B,k,J]
-      xAB[A,B] -= dcfac * oOvV[k,I,d,B] * T2ab[d,A,k,I]
+    if EC.nocc > 0 
+      d_oovo = load(EC,"d_oovo")
+      @tensoropt R1a[a,i] -= d_oovo[k,j,d,i] * T2a[a,d,j,k]
+      d_oovo = nothing
+    end
+    if EC.noccb > 0
+      d_OOVO = load(EC,"d_OOVO")
+      @tensoropt R1b[A,I] -= d_OOVO[K,J,D,I] * T2b[A,D,J,K]
+      d_OOVO = nothing
+      d_oOoV = load(EC,"d_oOoV")
+      @tensoropt R1a[a,i] -= d_oOoV[j,K,i,D] * T2ab[a,D,j,K]
+      d_oOoV = nothing
+      d_oOvO = load(EC,"d_oOvO")
+      @tensoropt R1b[A,I] -= d_oOvO[k,J,d,I] * T2ab[d,A,k,J]
     end
   end
 
@@ -1109,84 +1118,80 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     R2ab = zeros((length(SP['v']),length(SP['V']),length(SP['o']),length(SP['O'])))
   else
     d_vvoo = load(EC,"d_vvoo")
-    d_VVOO = load(EC,"d_VVOO")
-    R2a = load(EC,"d_vvoo")
+    R2a = deepcopy(d_vvoo)
     @tensoropt R2a[a,b,i,j] -= d_vvoo[b,a,i,j]
-    R2b = load(EC,"d_VVOO")
+    d_vvoo = nothing
+    d_VVOO = load(EC,"d_VVOO")
+    R2b = deepcopy(d_VVOO)
     @tensoropt R2b[A,B,I,J] -= d_VVOO[B,A,I,J]
+    d_VVOO = nothing
     R2ab = load(EC,"d_vVoO")
   end
   
-  if linearized
-  #fock terms
-    @tensoropt R2a[a,b,i,j] -= fij[k,i] * T2a[a,b,k,j]
-    @tensoropt R2a[a,b,j,i] += fij[k,i] * T2a[a,b,k,j]
-    @tensoropt R2a[a,b,i,j] += fab[a,c] * T2a[c,b,i,j]
-    @tensoropt R2a[b,a,i,j] -= fab[a,c] * T2a[c,b,i,j]
-
-    @tensoropt R2b[A,B,I,J] -= fIJ[K,I] * T2b[A,B,K,J]
-    @tensoropt R2b[A,B,J,I] += fIJ[K,I] * T2b[A,B,K,J]
-    @tensoropt R2b[A,B,I,J] += fAB[A,C] * T2b[C,B,I,J]
-    @tensoropt R2b[B,A,I,J] -= fAB[A,C] * T2b[C,B,I,J]
-  
-    @tensoropt R2ab[a,B,i,J] -= fij[k,i] * T2ab[a,B,k,J]
-    @tensoropt R2ab[a,B,i,J] -= fIJ[K,J] * T2ab[a,B,i,K]
-    @tensoropt R2ab[a,B,i,J] += fab[a,c] * T2ab[c,B,i,J]
-    @tensoropt R2ab[a,B,i,J] += fAB[B,C] * T2ab[a,C,i,J]
-  end
-  
   #ladder terms
   if EC.options.cc.use_kext
+    # last two indices of integrals (apart from αβ) are stored as upper triangular 
+    tripp = [CartesianIndex(i,j) for j in 1:length(SP[':']) for i in 1:j]
     if(EC.fd.uhf)
+      # αα
       int2a = integ2(EC.fd,SCα::SpinCase)
-      int2b = integ2(EC.fd,SCβ::SpinCase)
-      int2ab = integ2(EC.fd,SCαβ::SpinCase)
-      tripp = [CartesianIndex(i,j) for j in 1:length(SP[':']) for i in 1:j]
       D2a = calc_D2a(EC, T1a, T2a)[tripp,:,:]
-      D2b = calc_D2b(EC, T1b, T2b)[tripp,:,:]
-      D2ab = calc_D2ab(EC, T1a, T1b, T2ab)
       @tensoropt rR2pqa[p,r,i,j] := int2a[p,r,x] * D2a[x,i,j]
-      @tensoropt rR2pqb[p,r,i,j] := int2b[p,r,x] * D2b[x,i,j]
-      @tensoropt R2pqab[p,r,i,j] := int2ab[p,r,q,s] * D2ab[q,s,i,j]
       D2a = nothing
-      D2b = nothing
-      D2ab = nothing
+      int2a = nothing
       # symmetrize R
       @tensoropt R2pqa[p,r,i,j] := rR2pqa[p,r,i,j] + rR2pqa[r,p,j,i]
-      @tensoropt R2pqb[p,r,i,j] := rR2pqb[p,r,i,j] + rR2pqb[r,p,j,i]
       rR2pqa = nothing
-      rR2pqb = nothing
-      # end
       R2a += R2pqa[SP['v'],SP['v'],:,:]
-      R2b += R2pqb[SP['V'],SP['V'],:,:]
-      R2ab += R2pqab[SP['v'],SP['V'],:,:]
+      if EC.noccb > 0
+        # ββ
+        int2b = integ2(EC.fd,SCβ::SpinCase)
+        D2b = calc_D2b(EC, T1b, T2b)[tripp,:,:]
+        @tensoropt rR2pqb[p,r,i,j] := int2b[p,r,x] * D2b[x,i,j]
+        D2b = nothing
+        int2b = nothing
+        # symmetrize R
+        @tensoropt R2pqb[p,r,i,j] := rR2pqb[p,r,i,j] + rR2pqb[r,p,j,i]
+        rR2pqb = nothing
+        R2b += R2pqb[SP['V'],SP['V'],:,:]
+        # αβ
+        int2ab = integ2(EC.fd,SCαβ::SpinCase)
+        D2ab = calc_D2ab(EC, T1a, T1b, T2ab)
+        @tensoropt R2pqab[p,r,i,j] := int2ab[p,r,q,s] * D2ab[q,s,i,j]
+        D2ab = nothing
+        int2ab = nothing
+        R2ab += R2pqab[SP['v'],SP['V'],:,:]
+      end
     else
       int2 = integ2(EC.fd)
-      # last two indices of integrals are stored as upper triangular 
-      tripp = [CartesianIndex(i,j) for j in 1:length(SP[':']) for i in 1:j]
+      # αα
       D2a = calc_D2a(EC, T1a, T2a)[tripp,:,:]
-      D2b = calc_D2b(EC, T1b, T2b)[tripp,:,:]
-      D2ab_full = calc_D2ab(EC, T1a, T1b, T2ab, true)
-      D2ab = D2ab_full[tripp,:,:] 
-      D2abT = permutedims(D2ab_full,(2,1,4,3))[tripp,:,:]
-      D2ab_full = nothing
       @tensoropt rR2pqa[p,r,i,j] := int2[p,r,x] * D2a[x,i,j]
-      @tensoropt rR2pqb[p,r,i,j] := int2[p,r,x] * D2b[x,i,j]
-      @tensoropt R2pqab[p,r,i,j] := int2[p,r,x] * D2ab[x,i,j]
-      @tensoropt R2pqab[p,r,i,j] += int2[r,p,x] * D2abT[x,j,i]
       D2a = nothing
-      D2b = nothing
-      D2ab = nothing
-      D2abT = nothing
       # symmetrize R
       @tensoropt R2pqa[p,r,i,j] := rR2pqa[p,r,i,j] + rR2pqa[r,p,j,i]
-      @tensoropt R2pqb[p,r,i,j] := rR2pqb[p,r,i,j] + rR2pqb[r,p,j,i]
       rR2pqa = nothing
-      rR2pqb = nothing
-      # end
       R2a += R2pqa[SP['v'],SP['v'],:,:]
-      R2b += R2pqb[SP['V'],SP['V'],:,:]
-      R2ab += R2pqab[SP['v'],SP['V'],:,:]
+      if EC.noccb > 0
+        # ββ
+        D2b = calc_D2b(EC, T1b, T2b)[tripp,:,:]
+        @tensoropt rR2pqb[p,r,i,j] := int2[p,r,x] * D2b[x,i,j]
+        D2b = nothing
+        # symmetrize R
+        @tensoropt R2pqb[p,r,i,j] := rR2pqb[p,r,i,j] + rR2pqb[r,p,j,i]
+        rR2pqb = nothing
+        R2b += R2pqb[SP['V'],SP['V'],:,:]
+        # αβ
+        D2ab_full = calc_D2ab(EC, T1a, T1b, T2ab, true)
+        D2ab = D2ab_full[tripp,:,:] 
+        D2abT = permutedims(D2ab_full,(2,1,4,3))[tripp,:,:]
+        D2ab_full = nothing
+        @tensoropt R2pqab[p,r,i,j] := int2[p,r,x] * D2ab[x,i,j]
+        @tensoropt R2pqab[p,r,i,j] += int2[r,p,x] * D2abT[x,j,i]
+        D2ab = nothing
+        D2abT = nothing
+        R2ab += R2pqab[SP['v'],SP['V'],:,:]
+      end
     end
     if length(T1a) > 0
       @tensoropt begin
@@ -1197,6 +1202,10 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
         R1a[a,i] +=  R2pqa[SP['v'],SP['o'],:,:][a,k,i,k] 
         x1a[k,i] :=  R2pqa[SP['o'],SP['o'],:,:][k,l,i,l]
         R1a[a,i] -= x1a[k,i] * T1a[a,k]
+      end
+    end
+    if length(T1b) > 0
+      @tensoropt begin
         R2b[a,b,i,j] -= R2pqb[SP['O'],SP['V'],:,:][k,b,i,j] * T1b[a,k]
         R2b[a,b,i,j] -= R2pqb[SP['V'],SP['O'],:,:][a,k,i,j] * T1b[b,k]
         R2b[a,b,i,j] += R2pqb[SP['O'],SP['O'],:,:][k,l,i,j] * T1b[a,k] * T1b[b,l]
@@ -1204,6 +1213,10 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
         R1b[a,i] += R2pqb[SP['V'],SP['O'],:,:][a,k,i,k]
         x1b[k,i] := R2pqb[SP['O'],SP['O'],:,:][k,l,i,l]
         R1b[a,i] -= x1b[k,i] * T1b[a,k]
+      end
+    end
+    if EC.nocc > 0 && EC.noccb > 0
+      @tensoropt begin
         R2ab[a,b,i,j] -= R2pqab[SP['o'],SP['V'],:,:][k,b,i,j] * T1a[a,k]
         R2ab[a,b,i,j] -= R2pqab[SP['v'],SP['O'],:,:][a,k,i,j] * T1b[b,k]
         R2ab[a,b,i,j] += R2pqab[SP['o'],SP['O'],:,:][k,l,i,j] * T1a[a,k] * T1b[b,l]
@@ -1219,152 +1232,182 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     (x1a, x1b, x1ab) = (nothing, nothing, nothing)
   else
     d_vvvv = load(EC,"d_vvvv")
-    d_VVVV = load(EC,"d_VVVV")
-    d_vVvV = load(EC,"d_vVvV")
     @tensoropt R2a[a,b,i,j] += d_vvvv[a,b,c,d] * T2a[c,d,i,j]
+    d_vvvv = nothing
+    d_VVVV = load(EC,"d_VVVV")
     @tensoropt R2b[A,B,I,J] += d_VVVV[A,B,C,D] * T2b[C,D,I,J]
+    d_VVVV = nothing
+    d_vVvV = load(EC,"d_vVvV")
     @tensoropt R2ab[a,B,i,J] += d_vVvV[a,B,c,D] * T2ab[c,D,i,J]
+    d_vVvV = nothing
   end
 
-  if linearized
-    d_oooo = load(EC,"d_oooo")
-    d_OOOO = load(EC,"d_OOOO")
-    d_oOoO = load(EC,"d_oOoO")
-    @tensoropt R2a[a,b,i,j] += d_oooo[k,l,i,j] * T2a[a,b,k,l]
-    @tensoropt R2b[A,B,I,J] += d_OOOO[K,L,I,J] * T2b[A,B,K,L]
-    @tensoropt R2ab[a,B,i,J] += d_oOoO[k,L,i,J] * T2ab[a,B,k,L]
-  else
-    x_klij = load(EC,"d_oooo")
-    x_KLIJ = load(EC,"d_OOOO")
-    x_kLiJ = load(EC,"d_oOoO")
-    if !dc
+  @tensoropt begin
+    xij[i,j] := fij[i,j]
+    xIJ[i,j] := fIJ[i,j]
+    xab[i,j] := fab[i,j]
+    xAB[i,j] := fAB[i,j]
+  end
+  x_klij = load(EC,"d_oooo")
+  x_KLIJ = load(EC,"d_OOOO")
+  x_kLiJ = load(EC,"d_oOoO")
+  if !linearized
+    dcfac = dc ? 0.5 : 1.0
+    oovv = ints2(EC,"oovv")
+    @tensoropt begin
+      xij[i,j] += dcfac * oovv[i,k,b,d] * T2a[b,d,j,k]
+      xab[a,b] -= dcfac * oovv[i,k,b,d] * T2a[a,d,i,k]
+    end
+    !dc && @tensoropt x_klij[k,l,i,j] += 0.5 * oovv[k,l,c,d] * T2a[c,d,i,j]
+    if EC.noccb > 0
+      @tensoropt x_dAlI[d,A,l,I] := oovv[k,l,c,d] * T2ab[c,A,k,I]
+      !dc && @tensoropt x_dAlI[d,A,l,I] -= oovv[k,l,d,c] * T2ab[c,A,k,I]
+      @tensoropt begin
+        rR2b[A,B,I,J] := x_dAlI[d,A,l,I] * T2ab[d,B,l,J]
+        R2b[A,B,I,J] += rR2b[A,B,I,J] - rR2b[A,B,J,I]
+      end
+      x_dAlI, rR2b = nothing, nothing
+    end
+    @tensoropt x_adil[a,d,i,l] := 0.5 * oovv[k,l,c,d] *  T2a[a,c,i,k]
+    !dc && @tensoropt x_adil[a,d,i,l] -= 0.5 * oovv[k,l,d,c] * T2a[a,c,i,k]
+    @tensoropt R2ab[a,B,i,J] += x_adil[a,d,i,l] * T2ab[d,B,l,J]
+    oovv = nothing
+    if EC.noccb > 0
+      OOVV = ints2(EC,"OOVV")
+      @tensoropt begin
+        xIJ[I,J] += dcfac * OOVV[I,K,B,D] * T2b[B,D,J,K]
+        xAB[A,B] -= dcfac * OOVV[I,K,B,D] * T2b[A,D,I,K]
+      end
+      !dc && @tensoropt x_KLIJ[K,L,I,J] += 0.5 * OOVV[K,L,C,D] * T2b[C,D,I,J]
+      @tensoropt x_ADIL[A,D,I,L] := 0.5 * OOVV[K,L,C,D] * T2b[A,C,I,K]
+      !dc && @tensoropt x_ADIL[A,D,I,L] -= 0.5 * OOVV[K,L,D,C] * T2b[A,C,I,K]
+      @tensoropt R2ab[b,A,j,I] += 2.0 * x_ADIL[A,D,I,L] * T2ab[b,D,j,L]
+      @tensoropt x_vVoO[a,D,i,L] := OOVV[K,L,C,D] * T2ab[a,C,i,K]
+      !dc && @tensoropt x_vVoO[a,D,i,L] -= OOVV[K,L,D,C] * T2ab[a,C,i,K]
+      @tensoropt begin      
+        rR2a[a,b,i,j] := x_vVoO[a,D,i,L] * T2ab[b,D,j,L]
+        R2a[a,b,i,j] += rR2a[a,b,i,j] - rR2a[a,b,j,i] 
+      end
+      OOVV, x_vVoO, rR2a = nothing, nothing, nothing
+      oOvV = ints2(EC,"oOvV")
+      @tensoropt begin
+        xij[i,j] += dcfac * oOvV[i,K,b,D] * T2ab[b,D,j,K]
+        xab[a,b] -= dcfac * oOvV[i,K,b,D] * T2ab[a,D,i,K]
+        xIJ[I,J] += dcfac * oOvV[k,I,d,B] * T2ab[d,B,k,J]
+        xAB[A,B] -= dcfac * oOvV[k,I,d,B] * T2ab[d,A,k,I]
+      end
+      !dc && @tensoropt x_kLiJ[k,L,i,J] += oOvV[k,L,c,D] * T2ab[c,D,i,J]
+      @tensoropt begin
+        x_adil[a,d,i,l] += oOvV[l,K,d,C] * T2ab[a,C,i,K]
+        R2ab[a,B,i,J] += x_adil[a,d,i,l] * T2ab[d,B,l,J]
+        rR2a[a,b,i,j] := x_adil[a,d,i,l] *  T2a[b,d,j,l]
+        R2a[a,b,i,j] += rR2a[a,b,i,j] + rR2a[b,a,j,i] - rR2a[a,b,j,i] - rR2a[b,a,i,j]
+      end
+      x_adil, rR2a = nothing, nothing
+      @tensoropt begin
+        x_ADIL[A,D,I,L] += oOvV[k,L,c,D] * T2ab[c,A,k,I]
+        rR2b[A,B,I,J] := x_ADIL[A,D,I,L] * T2b[B,D,J,L]
+        R2b[A,B,I,J] += rR2b[A,B,I,J] + rR2b[B,A,J,I] - rR2b[A,B,J,I] - rR2b[B,A,I,J]
+      end 
+      X_ADIL, rR2b = nothing, nothing
       @tensoropt begin
-        x_klij[k,l,i,j] += 0.5 * oovv[k,l,c,d] *  T2a[c,d,i,j]
-        x_KLIJ[K,L,I,J] += 0.5 * OOVV[K,L,C,D] *  T2b[C,D,I,J]
-        x_kLiJ[k,L,i,J] +=       oOvV[k,L,c,D] * T2ab[c,D,i,J]
+        x_vVoO[a,D,i,L] := oOvV[k,L,c,D] * T2a[a,c,i,k]
+        R2ab[a,B,i,J] += x_vVoO[a,D,i,L] * T2b[B,D,J,L]
+      end
+      x_vVoO = nothing
+      if !dc
+        @tensoropt begin
+          x_DBik[D,B,i,k] := oOvV[k,L,c,D] * T2ab[c,B,i,L]
+          R2ab[a,B,i,J] += x_DBik[D,B,i,k] * T2ab[a,D,k,J]
+        end
+        x_DBik = nothing
       end
+      oOvV = nothing
     end
+  end
+
+  @tensoropt R2a[a,b,i,j] += x_klij[k,l,i,j] *  T2a[a,b,k,l]
+  if EC.noccb > 0
     @tensoropt begin
-        R2a[a,b,i,j] += x_klij[k,l,i,j] *  T2a[a,b,k,l]
-        R2b[A,B,I,J] += x_KLIJ[K,L,I,J] *  T2b[A,B,K,L]
+      R2b[A,B,I,J] += x_KLIJ[K,L,I,J] *  T2b[A,B,K,L]
       R2ab[a,B,i,J] += x_kLiJ[k,L,i,J] * T2ab[a,B,k,L]
     end
   end
+  x_klij, x_KLIJ, x_kLiJ = nothing, nothing, nothing
 
-  #ph-ab-ladder
-  d_vOvO = load(EC,"d_vOvO")
-  d_oVoV = load(EC,"d_oVoV")
-  @tensoropt R2ab[a,B,i,J] -= d_vOvO[a,K,c,J] * T2ab[c,B,i,K]
-  @tensoropt R2ab[a,B,i,J] -= d_oVoV[k,B,i,C] * T2ab[a,C,k,J]
-  if !linearized && !dc
+  @tensoropt begin
+    rR2a[a,b,i,j] := xab[a,c] * T2a[c,b,i,j]
+    rR2a[a,b,i,j] -= xij[k,i] * T2a[a,b,k,j]
+    R2a[a,b,i,j] += rR2a[a,b,i,j] + rR2a[b,a,j,i]
+  end
+  rR2a = nothing
+  if EC.noccb > 0
+    @tensoropt begin
+      rR2b[A,B,I,J] := xAB[A,C] * T2b[C,B,I,J]
+      rR2b[A,B,I,J] -= xIJ[K,I] * T2b[A,B,K,J]
+      R2b[A,B,I,J] += rR2b[A,B,I,J] + rR2b[B,A,J,I]
+    end
+    rR2b = nothing
     @tensoropt begin
-      x_DBik[D,B,i,k] := oOvV[k,L,c,D] * T2ab[c,B,i,L]
-      R2ab[a,B,i,J] += x_DBik[D,B,i,k] * T2ab[a,D,k,J]
+      R2ab[a,B,i,J] -= xij[k,i] * T2ab[a,B,k,J]
+      R2ab[a,B,i,J] -= xIJ[K,J] * T2ab[a,B,i,K]
+      R2ab[a,B,i,J] += xab[a,c] * T2ab[c,B,i,J]
+      R2ab[a,B,i,J] += xAB[B,C] * T2ab[a,C,i,J]
     end
   end
+  xij, xIJ, xab, xAB = nothing, nothing, nothing, nothing
+  #ph-ab-ladder
+  if EC.noccb > 0
+    d_vOvO = load(EC,"d_vOvO")
+    @tensoropt R2ab[a,B,i,J] -= d_vOvO[a,K,c,J] * T2ab[c,B,i,K]
+    d_vOvO = nothing
+    d_oVoV = load(EC,"d_oVoV")
+    @tensoropt R2ab[a,B,i,J] -= d_oVoV[k,B,i,C] * T2ab[a,C,k,J]
+    d_oVoV = nothing
+  end
 
   #ring terms
   d_voov = load(EC,"d_voov")
-  d_vOoV = load(EC,"d_vOoV")
-  d_VOOV = load(EC,"d_VOOV")
-  d_oVvO = load(EC,"d_oVvO")
-  d_voov = load(EC,"d_voov")
-  d_VOOV = load(EC,"d_VOOV")
-  d_oVvO = load(EC,"d_oVvO")
-  d_vOoV = load(EC,"d_vOoV")
-  d_vovo = load(EC,"d_vovo")
-  d_VOVO = load(EC,"d_VOVO")
-  d_VOVO = load(EC,"d_VOVO")
-  d_vovo = load(EC,"d_vovo")
   @tensoropt begin
-    R2a[a,b,i,j] += d_voov[b,k,j,c] * T2a[a,c,i,k]
-    R2a[b,a,i,j] -= d_voov[b,k,j,c] * T2a[a,c,i,k]
-    R2a[a,b,j,i] -= d_voov[b,k,j,c] * T2a[a,c,i,k]
-    R2a[b,a,j,i] += d_voov[b,k,j,c] * T2a[a,c,i,k]
-    R2a[a,b,i,j] += d_vOoV[b,K,j,C] * T2ab[a,C,i,K]
-    R2a[b,a,i,j] -= d_vOoV[b,K,j,C] * T2ab[a,C,i,K]
-    R2a[a,b,j,i] -= d_vOoV[b,K,j,C] * T2ab[a,C,i,K]
-    R2a[b,a,j,i] += d_vOoV[b,K,j,C] * T2ab[a,C,i,K]
-    
-    R2b[A,B,I,J] += d_VOOV[B,K,J,C] * T2b[A,C,I,K]
-    R2b[B,A,I,J] -= d_VOOV[B,K,J,C] * T2b[A,C,I,K]
-    R2b[A,B,J,I] -= d_VOOV[B,K,J,C] * T2b[A,C,I,K]
-    R2b[B,A,J,I] += d_VOOV[B,K,J,C] * T2b[A,C,I,K]
-    R2b[A,B,I,J] += d_oVvO[k,B,c,J] * T2ab[c,A,k,I]
-    R2b[B,A,I,J] -= d_oVvO[k,B,c,J] * T2ab[c,A,k,I]
-    R2b[A,B,J,I] -= d_oVvO[k,B,c,J] * T2ab[c,A,k,I]
-    R2b[B,A,J,I] += d_oVvO[k,B,c,J] * T2ab[c,A,k,I]
-    
+    rR2a[a,b,i,j] := d_voov[b,k,j,c] * T2a[a,c,i,k]
     R2ab[a,B,i,J] += d_voov[a,k,i,c] * T2ab[c,B,k,J]
-    R2ab[a,B,i,J] += d_VOOV[B,K,J,C] * T2ab[a,C,i,K]
-    R2ab[a,B,i,J] += d_oVvO[k,B,c,J] * T2a[a,c,i,k]
+  end
+  d_voov = nothing
+  d_vOoV = load(EC,"d_vOoV")
+  @tensoropt begin
+    rR2a[a,b,i,j] += d_vOoV[b,K,j,C] * T2ab[a,C,i,K]
     R2ab[a,B,i,J] += d_vOoV[a,K,i,C] * T2b[B,C,J,K]
-
-  #triangular ring terms
-    R2a[a,b,i,j] -= d_vovo[b,k,c,j] * T2a[a,c,i,k]
-    R2a[b,a,i,j] += d_vovo[b,k,c,j] * T2a[a,c,i,k]
-    R2a[a,b,j,i] += d_vovo[b,k,c,j] * T2a[a,c,i,k]
-    R2a[b,a,j,i] -= d_vovo[b,k,c,j] * T2a[a,c,i,k]
-
-    R2b[A,B,I,J] -= d_VOVO[B,K,C,J] * T2b[A,C,I,K]
-    R2b[B,A,I,J] += d_VOVO[B,K,C,J] * T2b[A,C,I,K]
-    R2b[A,B,J,I] += d_VOVO[B,K,C,J] * T2b[A,C,I,K]
-    R2b[B,A,J,I] -= d_VOVO[B,K,C,J] * T2b[A,C,I,K]
-    
-    R2ab[a,B,i,J] -= d_VOVO[B,K,C,J] * T2ab[a,C,i,K]
+  end
+  d_vOoV = nothing
+  d_vovo = load(EC,"d_vovo")
+  @tensoropt begin
+    rR2a[a,b,i,j] -= d_vovo[b,k,c,j] * T2a[a,c,i,k]
+    R2a[a,b,i,j] += rR2a[a,b,i,j] + rR2a[b,a,j,i] - rR2a[a,b,j,i] - rR2a[b,a,i,j]
     R2ab[a,B,i,J] -= d_vovo[a,k,c,i] * T2ab[c,B,k,J]
   end
-
-  if !linearized
-      #ring
-      @tensoropt x_ADIL[A,D,I,L] := 0.5 *   OOVV[K,L,C,D] *  T2b[A,C,I,K]
-      !dc && @tensoropt x_ADIL[A,D,I,L] -= 0.5 *   OOVV[K,L,D,C] *  T2b[A,C,I,K]
-      @tensoropt R2ab[b,A,j,I] += 2.0 * x_ADIL[A,D,I,L] * T2ab[b,D,j,L]
-      @tensoropt x_vVoO[a,D,i,L] :=   OOVV[K,L,C,D] * T2ab[a,C,i,K]
-      !dc && @tensoropt x_vVoO[a,D,i,L] -=   OOVV[K,L,D,C] * T2ab[a,C,i,K]
-    @tensoropt begin      
-      R2a[a,b,i,j]    += x_vVoO[a,D,i,L] * T2ab[b,D,j,L]
-      R2a[a,b,j,i]    -= x_vVoO[a,D,i,L] * T2ab[b,D,j,L]
-      x_dAlI[d,A,l,I] :=   oovv[k,l,c,d] * T2ab[c,A,k,I]
+  d_vovo, rR2a = nothing, nothing
+  if EC.noccb > 0
+    d_VOOV = load(EC,"d_VOOV")
+    @tensoropt begin
+      rR2b[A,B,I,J] := d_VOOV[B,K,J,C] * T2b[A,C,I,K]
+      R2ab[a,B,i,J] += d_VOOV[B,K,J,C] * T2ab[a,C,i,K]
     end
-    !dc && @tensoropt x_dAlI[d,A,l,I] -= oovv[k,l,d,c] * T2ab[c,A,k,I]
+    d_VOOV = nothing
+    d_oVvO = load(EC,"d_oVvO")
     @tensoropt begin
-         R2b[A,B,I,J] += x_dAlI[d,A,l,I] * T2ab[d,B,l,J]
-         R2b[A,B,J,I] -= x_dAlI[d,A,l,I] * T2ab[d,B,l,J] 
-      x_vVoO[a,D,i,L] :=   oOvV[k,L,c,D] * T2a[a,c,i,k]
-        R2ab[a,B,i,J] += x_vVoO[a,D,i,L] * T2b[B,D,J,L]
-      #ring + crossed ring
-      x_ADIL[A,D,I,L] +=   oOvV[k,L,c,D] * T2ab[c,A,k,I]
-      R2b[A,B,I,J]    += x_ADIL[A,D,I,L] *  T2b[B,D,J,L]
-      R2b[A,B,J,I]    -= x_ADIL[A,D,I,L] *  T2b[B,D,J,L]
-      R2b[B,A,I,J]    -= x_ADIL[A,D,I,L] *  T2b[B,D,J,L]
-      R2b[B,A,J,I]    += x_ADIL[A,D,I,L] *  T2b[B,D,J,L]
-      #crossed ring
-      R2a[a,b,i,j]  -= xij[k,i] *  T2a[a,b,k,j]
-      R2a[a,b,i,j]  -= xij[k,j] *  T2a[a,b,i,k]
-      R2a[a,b,i,j]  += xab[a,c] *  T2a[c,b,i,j]
-      R2a[a,b,i,j]  += xab[b,c] *  T2a[a,c,i,j]
-      R2b[A,B,I,J]  -= xIJ[K,I] *  T2b[A,B,K,J]
-      R2b[A,B,I,J]  -= xIJ[K,J] *  T2b[A,B,I,K]
-      R2b[A,B,I,J]  += xAB[A,C] *  T2b[C,B,I,J]
-      R2b[A,B,I,J]  += xAB[B,C] *  T2b[A,C,I,J]
-      R2ab[a,B,i,J] -= xij[k,i] * T2ab[a,B,k,J]
-      R2ab[a,B,i,J] -= xIJ[K,J] * T2ab[a,B,i,K]
-      R2ab[a,B,i,J] += xab[a,c] * T2ab[c,B,i,J]
-      R2ab[a,B,i,J] += xAB[B,C] * T2ab[a,C,i,J]
-      x_adil[a,d,i,l] := 0.5 * oovv[k,l,c,d] *  T2a[a,c,i,k]
+      rR2b[A,B,I,J] += d_oVvO[k,B,c,J] * T2ab[c,A,k,I]
+      R2ab[a,B,i,J] += d_oVvO[k,B,c,J] * T2a[a,c,i,k]
     end
-      !dc && @tensoropt x_adil[a,d,i,l] -= 0.5 * oovv[k,l,d,c] * T2a[a,c,i,k]
+    d_oVvO = nothing
+    d_VOVO = load(EC,"d_VOVO")
     @tensoropt begin
-      R2ab[a,B,i,J]   +=     x_adil[a,d,i,l] * T2ab[d,B,l,J]
-      x_adil[a,d,i,l] +=       oOvV[l,K,d,C] * T2ab[a,C,i,K]
-      R2ab[a,B,i,J]   +=     x_adil[a,d,i,l] * T2ab[d,B,l,J]
-      R2a[a,b,i,j]    +=     x_adil[a,d,i,l] *  T2a[b,d,j,l]
-      R2a[a,b,j,i]    -=     x_adil[a,d,i,l] *  T2a[b,d,j,l]
-      R2a[b,a,i,j]    -=     x_adil[a,d,i,l] *  T2a[b,d,j,l]
-      R2a[b,a,j,i]    +=     x_adil[a,d,i,l] *  T2a[b,d,j,l]
+      rR2b[A,B,I,J] -= d_VOVO[B,K,C,J] * T2b[A,C,I,K]
+      R2b[A,B,I,J] += rR2b[A,B,I,J] + rR2b[B,A,J,I] - rR2b[A,B,J,I] - rR2b[B,A,I,J]
+      R2ab[a,B,i,J] -= d_VOVO[B,K,C,J] * T2ab[a,C,i,K]
     end
+    d_VOVO, rR2b = nothing, nothing
   end
+
   return R1a, R1b, R2a, R2b, R2ab
 end
 
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 337e982..7229032 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -22,6 +22,10 @@ include("options.jl")
   ignore_error::Bool = false
   """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general """
   space::Dict{Char,Any} = Dict{Char,Any}()
+  """ number of occupied orbitals (for UHF: α) """
+  nocc::Int = 0
+  """ number of occupied orbitals (β) """
+  noccb::Int = 0
   """ fock matrix (for UHF: α) """
   fock::Array{Float64} = Float64[]
   """ fock matrix (β) """
diff --git a/src/fock.jl b/src/fock.jl
index 5a9cdf5..5d1c0a6 100644
--- a/src/fock.jl
+++ b/src/fock.jl
@@ -28,19 +28,27 @@ end
 function gen_fock(EC::ECInfo, spincase::SpinCase)
   @tensoropt fock[p,q] := integ1(EC.fd,spincase)[p,q] 
   if spincase == SCα
-    @tensoropt fock[p,q] += ints2(EC,":O:O",SCαβ)[p,i,q,i]
+    if EC.noccb > 0 
+      @tensoropt fock[p,q] += ints2(EC,":O:O",SCαβ)[p,i,q,i]
+    end
     spo='o'
     spv='v'
     spin = "α"
+    nocc = EC.nocc
   else
-    @tensoropt fock[p,q] += ints2(EC,"o:o:",SCαβ)[i,p,i,q]
+    if EC.nocc > 0 
+      @tensoropt fock[p,q] += ints2(EC,"o:o:",SCαβ)[i,p,i,q]
+    end
     spo='O'
     spv='V'
     spin = "β"
+    nocc = EC.noccb
   end
-  @tensoropt begin
-    fock[p,q] += ints2(EC,":"*spo*":"*spo,spincase)[p,i,q,i]
-    fock[p,q] -= ints2(EC,":"*spo*spo*":",spincase)[p,i,i,q]
+  if nocc > 0
+    @tensoropt begin
+      fock[p,q] += ints2(EC,":"*spo*":"*spo,spincase)[p,i,q,i]
+      fock[p,q] -= ints2(EC,":"*spo*spo*":",spincase)[p,i,i,q]
+    end
   end
   ϵ = diag(fock)
   ϵo = ϵ[EC.space[spo]]

From 664a036eb9dfe93ecc084e1c99e9c71e56b40324 Mon Sep 17 00:00:00 2001
From: dnkats <d.kats@fkf.mpg.de>
Date: Sun, 23 Jul 2023 10:08:11 +0200
Subject: [PATCH 061/213] Move MSys object to ECInfo, simplify setup (#26)

---
 examples/bo-dcsd.jl |  2 +-
 src/ElemCo.jl       | 34 ++++++----------------------------
 src/abstractEC.jl   |  9 +++++++++
 src/dfdump.jl       | 12 ++++++------
 src/dfhf.jl         | 30 +++++++++++++++---------------
 src/dump.jl         |  7 ++++++-
 src/ecinfos.jl      | 43 +++++++++++++++++++++++++++++++++++++++++--
 src/msystem.jl      | 10 +++++++++-
 src/utils.jl        |  4 ++--
 test/df_hf.jl       | 17 ++++-------------
 test/h2o_st1.jl     |  2 +-
 11 files changed, 100 insertions(+), 70 deletions(-)
 create mode 100644 src/abstractEC.jl

diff --git a/examples/bo-dcsd.jl b/examples/bo-dcsd.jl
index 609bd18..16c2c69 100644
--- a/examples/bo-dcsd.jl
+++ b/examples/bo-dcsd.jl
@@ -30,7 +30,7 @@ for dir in readdir()
     EHF, EMP2, ECCSD = ECdriver(EC, "dcsd"; fcidump)
 
     # to do directly BO-HF without calculating dcsd uncomment next line
-    #setup_scratch_and_fcidump(EC, fcidump)
+    #setup(EC; fcidump)
     if ElemCo.is_closed_shell(EC)[1]
       EBOHF, ϵ,CMOl,CMOr = bohf(EC)
     else
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index ea274b9..3f2acd1 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -6,13 +6,16 @@ ELEctronic Methods of COrrelation
 
 module ElemCo
 
+include("abstractEC.jl")
+include("utils.jl")
 include("myio.jl")
 include("mnpy.jl")
 include("dump.jl")
+include("integrals.jl")
+include("msystem.jl")
 include("diis.jl")
 
 include("ecinfos.jl")
-include("utils.jl")
 include("ecmethods.jl")
 include("tensortools.jl")
 include("fock.jl")
@@ -20,8 +23,6 @@ include("cc.jl")
 
 include("bohf.jl")
 
-include("integrals.jl")
-include("msystem.jl")
 include("dfhf.jl")
 include("dfdump.jl")
 
@@ -46,7 +47,7 @@ using .DFHF
 using .DfDump
 
 
-export ECdriver, setup_scratch_and_fcidump
+export ECdriver
 
 function parse_commandline(EC::ECInfo)
   s = ArgParseSettings()
@@ -130,29 +131,6 @@ function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", use_kext::Bo
   return ECCSD
 end
 
-function setup_scratch_and_fcidump(EC::ECInfo, fcidump, occa="-", occb="-" )
-  t1 = time_ns()
-  # create scratch directory
-  mkpath(EC.scr)
-  EC.scr = mktempdir(EC.scr)
-  if fcidump != ""
-    # read fcidump intergrals
-    EC.fd = read_fcidump(fcidump)
-    t1 = print_time(EC,t1,"read fcidump",1)
-  end
-  println(size(EC.fd.int2))
-  norb = headvar(EC.fd, "NORB")
-  nelec = headvar(EC.fd, "NELEC")
-  ms2 = headvar(EC.fd, "MS2")
-
-  SP = EC.space
-
-  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec, ms2)
-  SP[':'] = 1:norb
-  EC.nocc = length(SP['o'])
-  EC.noccb = length(SP['O'])
-end
-
 function is_closed_shell(EC::ECInfo)
   SP = EC.space
   closed_shell = (SP['o'] == SP['O'] && !EC.fd.uhf)
@@ -192,7 +170,7 @@ end
 function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
   t1 = time_ns()
   method_names = split(methods)
-  setup_scratch_and_fcidump(EC,fcidump,occa,occb)
+  setup(EC;fcidump,occa,occb)
   closed_shell, addname = is_closed_shell(EC)
 
   calc_fock_matrix(EC, closed_shell)
diff --git a/src/abstractEC.jl b/src/abstractEC.jl
new file mode 100644
index 0000000..ae82906
--- /dev/null
+++ b/src/abstractEC.jl
@@ -0,0 +1,9 @@
+"""
+    Abstract types to resolve circular dependencies
+"""
+module AbstractEC
+export AbstractECInfo
+
+abstract type AbstractECInfo end
+
+end #module
\ No newline at end of file
diff --git a/src/dfdump.jl b/src/dfdump.jl
index 2cd6a41..7d57768 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -17,9 +17,9 @@ function generate_basis(ms::MSys)
   return bao,bfit
 end
 
-function generate_integrals(ms::MSys, EC::ECInfo, fdump::FDump, cMO)
+function generate_integrals(EC::ECInfo, fdump::FDump, cMO)
   @assert !fdump.uhf # TODO: uhf
-  bao,bfit = generate_basis(ms)
+  bao,bfit = generate_basis(EC.ms)
   hAO = kinetic(bao) + nuclear(bao)
   fdump.int1 = cMO' * hAO * cMO
 
@@ -38,15 +38,15 @@ function generate_integrals(ms::MSys, EC::ECInfo, fdump::FDump, cMO)
     I = uppertriangular(q,s)
     @tensoropt fdump.int2[:,:,I][p,r] = pqL[:,q,:][p,L] * pqL[:,s,:][r,L]
   end
-  fdump.int0 = nuclear_repulsion(ms)
+  fdump.int0 = nuclear_repulsion(EC.ms)
 end
 
 """ generate fcidump using df integrals and store in dumpfile """
-function dfdump(ms::MSys, EC::ECInfo, cMO, dumpfile = "FCIDUMP")
+function dfdump(EC::ECInfo, cMO, dumpfile = "FCIDUMP")
   println("generating fcidump $dumpfile")
-  nelec = guess_nelec(ms)
+  nelec = guess_nelec(EC.ms)
   fdump = FDump(size(cMO,2), nelec)
-  generate_integrals(ms, EC, fdump, cMO)
+  generate_integrals(EC, fdump, cMO)
   println("writing fcidump $dumpfile")
   write_fcidump(fdump, dumpfile, -1.0)  
 end
diff --git a/src/dfhf.jl b/src/dfhf.jl
index 3f8e42a..e6e1b4e 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -79,8 +79,8 @@ function generate_basis(ms::MSys)
   return bao,bfit
 end
 
-function generate_integrals(ms::MSys, EC::ECInfo; save3idx = true)
-  bao,bfit = generate_basis(ms)
+function generate_integrals(EC::ECInfo; save3idx = true)
+  bao,bfit = generate_basis(EC.ms)
   save(EC,"sao",overlap(bao))
   save(EC,"hsmall",kinetic(bao) + nuclear(bao))
   PQ = ERI_2e2c(bfit)
@@ -92,7 +92,7 @@ function generate_integrals(ms::MSys, EC::ECInfo; save3idx = true)
   else
     save(EC,"PL",M)
   end
-  return nuclear_repulsion(ms)
+  return nuclear_repulsion(EC.ms)
 end
 
 @enum GuessType GUESS_HCORE GUESS_SAD GUESS_GWH GUESS_ORB
@@ -104,14 +104,14 @@ function guess_hcore(EC::ECInfo)
   return cMO
 end
 
-function guess_sad(ms::MSys, EC::ECInfo)
+function guess_sad(EC::ECInfo)
   # minao = "ano-rcc-mb"
   minao = "ano-r0"
   # minao = "sto-6g"
-  bminao = BasisSet(minao,genxyz(ms,bohr=false))
-  bao,bfit = generate_basis(ms)
+  bminao = BasisSet(minao,genxyz(EC.ms,bohr=false))
+  bao,bfit = generate_basis(EC.ms)
   smin2ao = overlap(bminao,bao)
-  eldist = electron_distribution(ms,minao)
+  eldist = electron_distribution(EC.ms,minao)
   saoinv = invchol(Hermitian(load(EC,"sao")))
   # display(eldist)
   denao = saoinv * smin2ao' * diagm(eldist) * smin2ao * saoinv
@@ -121,17 +121,17 @@ function guess_sad(ms::MSys, EC::ECInfo)
   return cMO
 end
 
-function guess_gwh(ms::MSys, EC::ECInfo)
+function guess_gwh(EC::ECInfo)
   error("not implemented yet")
 end
 
-function guess_orb(ms::MSys, EC::ECInfo, guess::GuessType)
+function guess_orb(EC::ECInfo, guess::GuessType)
   if guess == GUESS_HCORE
     return guess_hcore(EC)
   elseif guess == GUESS_SAD
-    return guess_sad(ms,EC)
+    return guess_sad(EC)
   elseif guess == GUESS_GWH
-    return guess_gwh(ms,EC)
+    return guess_gwh(EC)
   elseif guess == GUESS_ORB
     return load(EC,"cMO")
   else
@@ -139,15 +139,15 @@ function guess_orb(ms::MSys, EC::ECInfo, guess::GuessType)
   end
 end
 
-function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
+function dfhf(EC::ECInfo; direct = false, guess = GUESS_SAD)
   println("DF-HF")
   diis = Diis(EC.scr)
   thren = sqrt(EC.options.scf.thr)*0.1
-  Enuc = generate_integrals(ms, EC; save3idx=!direct)
+  Enuc = generate_integrals(EC; save3idx=!direct)
   if direct
-    bao,bfit = generate_basis(ms)
+    bao,bfit = generate_basis(EC.ms)
   end
-  cMO = guess_orb(ms,EC,guess)
+  cMO = guess_orb(EC,guess)
   ϵ = zeros(size(cMO,1))
   hsmall = load(EC,"hsmall")
   sao = load(EC,"sao")
diff --git a/src/dump.jl b/src/dump.jl
index 75385d5..b35a939 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -13,7 +13,7 @@ using Parameters
 using Printf
 using ..ElemCo.MNPY
 
-export FDump, read_fcidump, write_fcidump, transform_fcidump
+export FDump, fd_exists, read_fcidump, write_fcidump, transform_fcidump
 export headvar, SpinCase, SCα, SCβ, SCαβ, integ1, integ2, uppertriangular
 
 # optional variables which won't be written if =0
@@ -67,6 +67,11 @@ function FDump(norb,nelec;ms2=0,isym=1,orbsym=[],uhf=false,simtra=false,triang=t
   return fd
 end
 
+"""return true if the object is a non-empty FDump"""
+function fd_exists(fd::FDump)
+  return !isempty(fd.head)
+end
+
 @enum SpinCase SCα SCβ SCαβ
 
 """return 1-e⁻ integrals """
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 7229032..e64262b 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -1,12 +1,15 @@
 """ various global infos """
 module ECInfos
 using Parameters
+using ..ElemCo.AbstractEC
+using ..ElemCo.Utils
 using ..ElemCo.FciDump
+using ..ElemCo.MSystem
 
-export ECInfo, parse_orbstring, get_occvirt
+export ECInfo, setup, parse_orbstring, get_occvirt
 
 include("options.jl")
-@with_kw mutable struct ECInfo
+@with_kw mutable struct ECInfo <: AbstractECInfo
   """ path to scratch directory """
   scr::String = joinpath(tempdir(),"elemcojlscr")
   """ output file """
@@ -16,6 +19,8 @@ include("options.jl")
   """ options """
   options::Options = Options()
 
+  """ molecular system """
+  ms::MSys = MSys()
   """ fcidump """
   fd::FDump = FDump()
   """ ignore various errors """
@@ -40,6 +45,40 @@ include("options.jl")
   ϵvb::Array{Float64} = Float64[]
 end
 
+""" setup ECInfo """
+function setup(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, ms2=0)
+  t1 = time_ns()
+  # create scratch directory
+  mkpath(EC.scr)
+  EC.scr = mktempdir(EC.scr)
+  if fcidump != ""
+    # read fcidump intergrals
+    EC.fd = read_fcidump(fcidump)
+    t1 = print_time(EC,t1,"read fcidump",1)
+  end
+  if fd_exists(EC.fd)
+    println(size(EC.fd.int2))
+    norb = headvar(EC.fd, "NORB")
+    nelec = (nelec==0) ? headvar(EC.fd, "NELEC") : nelec
+    nelec += charge
+    ms2 = (ms2==0) ? headvar(EC.fd, "MS2") : ms2
+  elseif ms_exists(EC.ms)
+    norb = guess_norb(EC.ms) 
+    nelec = (nelec==0) ? guess_nelec(EC.ms) : nelec
+    nelec += charge
+    ms2 = (ms2==0) ? mod(nelec,2) : ms2
+  else
+    error("No molecular system or fcidump specified!")
+  end
+
+  SP = EC.space
+
+  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec, ms2)
+  SP[':'] = 1:norb
+  EC.nocc = length(SP['o'])
+  EC.noccb = length(SP['O'])
+end
+
 """
 parse a string specifying some list of orbitals, e.g., 
 `-3+5-8+10-12` → `[1 2 3 5 6 7 8 10 11 12]`
diff --git a/src/msystem.jl b/src/msystem.jl
index 6774f27..d33b38a 100644
--- a/src/msystem.jl
+++ b/src/msystem.jl
@@ -5,7 +5,7 @@ macros to specify geometry and basis sets
 """
 module MSystem
 using ..ElemCo.ECInts
-export MSys, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution, guess_nelec, guess_norb
+export MSys, ms_exists, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution, guess_nelec, guess_norb
 
 include("elements.jl")
 include("minbas.jl")
@@ -122,6 +122,9 @@ geometry and basis set for each element name in the geometry
 """
 mutable struct MSys
   atoms::AbstractArray{ACenter,1}
+  function MSys()
+    new(ACenter[])
+  end
   function MSys(xyz::AbstractString, basis::Dict)
     xyz_lines = strip.(split(xyz,"\n"))
     if length(xyz_lines) == 0
@@ -158,6 +161,11 @@ function Base.show(io::IO, val::MSys)
   end
 end
 
+""" check whether the system is not empty """
+function ms_exists(ms::MSys)
+  return length(ms.atoms) > 0
+end
+
 """ generate xyz string with element without numbers """
 function genxyz(ac::ACenter; bohr=true)
   name = element_name(ac.name)
diff --git a/src/utils.jl b/src/utils.jl
index d1bea23..9ad2a15 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -1,13 +1,13 @@
 """ various utilities """
 module Utils
 using Printf
-using ..ElemCo.ECInfos
+using ..ElemCo.AbstractEC
 
 export print_time
 
 """ print time with message `info` 
     if verbosity `verb` is smaller than EC.verbosity """
-function print_time(EC::ECInfo, t1, info::AbstractString, verb::Int)
+function print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
   t2 = time_ns()
   if verb < EC.verbosity
     @printf "Time for %s:\t %8.2f \n" info (t2-t1)/10^9
diff --git a/test/df_hf.jl b/test/df_hf.jl
index e7167c1..aea731f 100644
--- a/test/df_hf.jl
+++ b/test/df_hf.jl
@@ -22,23 +22,14 @@ basis = Dict("ao"=>"cc-pVDZ",
              "jkfit"=>"cc-pvtz-jkfit",
              "mp2fit"=>"cc-pvdz-rifit")
 
-ms = MSys(xyz,basis)
+EC = ECInfo(ms=MSys(xyz,basis))
 
-nelec = guess_nelec(ms)
-norb = guess_norb(ms) 
-occa = "-"*string(nelec÷2)
-occb = "-"
-EC = ECInfo()
-mkpath(EC.scr)
-EC.scr = mktempdir(EC.scr)
-SP = EC.space
-SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec)
-SP[':'] = 1:norb
+setup(EC)
 
-ϵ,cMO = dfhf(ms,EC,direct=true)
+ϵ,cMO = dfhf(EC,direct=true)
 
 fcidump = "DF_HF_TEST.FCIDUMP"
-dfdump(ms,EC,cMO,fcidump)
+dfdump(EC,cMO,fcidump)
 
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EHF-EHF_test) < epsilon
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index 9e95443..8e631cb 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -22,7 +22,7 @@ try
 catch
   #using .BOHF
 end
-#setup_scratch_and_fcidump(EC, fcidump)
+#setup(EC; fcidump)
 EBOHF, ϵ,CMOl,CMOr = bohf(EC)
 transform_fcidump(EC.fd, CMOl, CMOr)
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")

From 49d1ce9ea7d887f1b1046e33b719ed79e7c7cb69 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <thomas.schraivogel1@gmail.com>
Date: Sun, 23 Jul 2023 21:34:23 +0200
Subject: [PATCH 062/213] Allow for symorbs in orbital occupations

---
 src/ElemCo.jl  |  3 ++-
 src/ecinfos.jl | 46 ++++++++++++++++++++++++++++++++++++++--------
 2 files changed, 40 insertions(+), 9 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 7ae2bc7..8a2fafd 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -144,10 +144,11 @@ function setup_scratch_and_fcidump(EC::ECInfo, fcidump, occa="-", occb="-" )
   norb = headvar(EC.fd, "NORB")
   nelec = headvar(EC.fd, "NELEC")
   ms2 = headvar(EC.fd, "MS2")
+  orbsym = headvar(EC.fd, "ORBSYM")
 
   SP = EC.space
 
-  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec, ms2)
+  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec, orbsym, ms2)
   SP[':'] = 1:norb
 end
 
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 337e982..d118b43 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -41,13 +41,28 @@ parse a string specifying some list of orbitals, e.g.,
 `-3+5-8+10-12` → `[1 2 3 5 6 7 8 10 11 12]`
 or use ':' and ';' instead of '-' and '+', respectively
 """
-function parse_orbstring(orbs::String)
+function parse_orbstring(orbs::String, orbsym::Vector{Any})
   # make it in julia syntax
   orbs1 = replace(orbs,"-"=>":")
   orbs1 = replace(orbs1,"+"=>";")
   orbs1 = replace(orbs1," "=>"")
+  symoffset = Dict{Int,Int}()
+  if prod(orbsym) > 1 && occursin(".",orbs1)
+    syms = [1,2,3,4]
+    symlist = Dict{Int,Int}()
+    for sym in syms
+      symlist[sym] = count(isequal(sym),orbsym)
+    end
+    symoffset[1] = 0
+    symoffset[2] = symlist[1]
+    symoffset[3] = symlist[1] + symlist[2]
+    symoffset[4] = symlist[1] + symlist[2] + symlist[3]
+    symlist, syms = nothing, nothing
+  elseif prod(orbsym) == 1 && occursin(".",orbs1)
+    error("FCIDUMP without sym but orbital occupations with sym.")
+  end
   # println(orbs1)
-  occursin(r"^[0-9:;]+$",orbs1) || error("Use only `0123456789:;+-` characters in the orbstring: $orbs")
+  occursin(r"^[0-9:;.]+$",orbs1) || error("Use only `0123456789:;+-.` characters in the orbstring: $orbs")
   if first(orbs1) == ':'
     orbs1 = "1"*orbs1
   end
@@ -56,11 +71,11 @@ function parse_orbstring(orbs::String)
     firstlast = filter(!isempty,split(range,':'))
     if length(firstlast) == 1
       # add the orbital
-      orblist=push!(orblist,parse(Int,firstlast[1]))
+      orblist=push!(orblist,symorb2orb(firstlast[1],symoffset))
     else
       length(firstlast) == 2 || error("Someting wrong in range $range in orbstring $orbs")
-      firstorb = parse(Int,firstlast[1])
-      lastorb = parse(Int,firstlast[2])
+      firstorb = symorb2orb(firstlast[1],symoffset)
+      lastorb = symorb2orb(firstlast[2],symoffset)
       # add the range
       orblist=vcat(orblist,[firstorb:lastorb]...)
     end
@@ -69,18 +84,33 @@ function parse_orbstring(orbs::String)
   return orblist
 end
 
+"""
+convert a symorb (like 1.3 [orb.sym]) to an orbital number.
+If no sym given, just return the orbital number converted to Int.
+"""
+function symorb2orb(symorb::SubString, symoffset::Dict{Int,Int})
+  if occursin(".",symorb)
+    orb, sym = filter(!isempty,split(symorb,'.'))
+    orb = parse(Int,orb)
+    orb += symoffset[parse(Int,sym)]
+    return orb
+  else
+    return parse(Int,symorb)
+  end
+end
+
 """
 use a +/- string to specify the occupation. If occbs=="-", the occupation from occas is used (closed-shell).
 if both are "-", the occupation is deduced from nelec.
 """
-function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec, ms2=0)
+function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec, orbsym::Vector{Any}, ms2=0)
   if occas != "-"
-    occa = parse_orbstring(occas)
+    occa = parse_orbstring(occas, orbsym)
     if occbs == "-"
       # copy occa to occb
       occb = deepcopy(occa)
     else
-      occb = parse_orbstring(occbs)
+      occb = parse_orbstring(occbs, orbsym)
     end
     if length(occa)+length(occb) != nelec && !EC.ignore_error
       error("Inconsistency in OCCA ($occas) and OCCB ($occbs) definitions and the number of electrons ($nelec). Use ignore_error (-f) to ignore.")

From 4f220659f6796ee62c5d11c0c7349c4cc45cb659 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 24 Jul 2023 15:14:48 +0200
Subject: [PATCH 063/213] Create macros for ECsetup and dfhf

---
 examples/h2o.jl | 13 +++++++++++++
 src/ElemCo.jl   | 29 ++++++++++++++++++++++++++++-
 2 files changed, 41 insertions(+), 1 deletion(-)
 create mode 100644 examples/h2o.jl

diff --git a/examples/h2o.jl b/examples/h2o.jl
new file mode 100644
index 0000000..3fb731a
--- /dev/null
+++ b/examples/h2o.jl
@@ -0,0 +1,13 @@
+include("ElemCo.jl-devel/src/ElemCo.jl")
+using .ElemCo
+
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+@dfhf
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 3f2acd1..e7a90dd 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -47,8 +47,35 @@ using .DFHF
 using .DfDump
 
 
-export ECdriver
+export ECdriver 
+export @ECsetup, @tryECsetup, @dfhf
 
+macro ECsetup()
+  return quote
+    global $(esc(:EC)) = ECInfo(ms=MSys($(esc(:geometry)),$(esc(:basis))))
+    setup($(esc(:EC)))
+  end
+end
+
+macro tryECsetup()
+  return quote
+    try
+      $(esc(:EC)).ignore_error
+    catch
+      $(esc(:@ECsetup))
+    end
+  end
+end
+
+macro dfhf()
+  return quote
+    $(esc(:@tryECsetup))
+    # $(length(args) == 0) ? dfhf($(esc(:EC))) : dfhf($(esc(:EC)), $args)
+    dfhf($(esc(:EC)))
+  end
+end
+
+""" parse command line arguments """
 function parse_commandline(EC::ECInfo)
   s = ArgParseSettings()
   @add_arg_table! s begin

From 3726b077af603192884a979ab355d1764f3b127f Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <thomas.schraivogel1@gmail.com>
Date: Mon, 24 Jul 2023 15:53:33 +0200
Subject: [PATCH 064/213] improve orbsym handling

---
 src/ecinfos.jl | 33 +++++++++++++++++----------------
 1 file changed, 17 insertions(+), 16 deletions(-)

diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 966240a..262aa10 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -62,7 +62,7 @@ function setup(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, ms
     nelec = (nelec==0) ? headvar(EC.fd, "NELEC") : nelec
     nelec += charge
     ms2 = (ms2==0) ? headvar(EC.fd, "MS2") : ms2
-    orbsym = headvar(EC.fd, "ORBSYM")
+    orbsym = convert(Vector{Int},headvar(EC.fd, "ORBSYM"))
   elseif ms_exists(EC.ms)
     norb = guess_norb(EC.ms) 
     nelec = (nelec==0) ? guess_nelec(EC.ms) : nelec
@@ -74,7 +74,7 @@ function setup(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, ms
   end
 
   SP = EC.space
-  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec, orbsym, ms2)
+  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec; ms2, orbsym)
   SP[':'] = 1:norb
   EC.nocc = length(SP['o'])
   EC.noccb = length(SP['O'])
@@ -85,23 +85,22 @@ parse a string specifying some list of orbitals, e.g.,
 `-3+5-8+10-12` → `[1 2 3 5 6 7 8 10 11 12]`
 or use ':' and ';' instead of '-' and '+', respectively
 """
-function parse_orbstring(orbs::String, orbsym::Vector{Any})
+function parse_orbstring(orbs::String; orbsym = Vector{Int})
   # make it in julia syntax
   orbs1 = replace(orbs,"-"=>":")
   orbs1 = replace(orbs1,"+"=>";")
   orbs1 = replace(orbs1," "=>"")
-  symoffset = Dict{Int,Int}()
+  symoffset = zeros(Int,8)
   if prod(orbsym) > 1 && occursin(".",orbs1)
-    syms = [1,2,3,4]
-    symlist = Dict{Int,Int}()
-    for sym in syms
+    @assert(issorted(orbsym),"Orbital symmetries are not sorted. Specify occa and occb without symmetry.")
+    symlist = zeros(8)
+    for sym in eachindex(symlist)
       symlist[sym] = count(isequal(sym),orbsym)
     end
-    symoffset[1] = 0
-    symoffset[2] = symlist[1]
-    symoffset[3] = symlist[1] + symlist[2]
-    symoffset[4] = symlist[1] + symlist[2] + symlist[3]
-    symlist, syms = nothing, nothing
+    for iter in eachindex(symoffset[2:end])
+      symoffset[iter] = sum(symlist[1:iter-1])
+    end
+    symlist = nothing
   elseif prod(orbsym) == 1 && occursin(".",orbs1)
     error("FCIDUMP without sym but orbital occupations with sym.")
   end
@@ -132,9 +131,10 @@ end
 convert a symorb (like 1.3 [orb.sym]) to an orbital number.
 If no sym given, just return the orbital number converted to Int.
 """
-function symorb2orb(symorb::SubString, symoffset::Dict{Int,Int})
+function symorb2orb(symorb::SubString, symoffset::Vector{Int})
   if occursin(".",symorb)
     orb, sym = filter(!isempty,split(symorb,'.'))
+    @assert(parse(Int,sym) <= 8,"Symmetry label $sym not in range 1-8")
     orb = parse(Int,orb)
     orb += symoffset[parse(Int,sym)]
     return orb
@@ -146,15 +146,16 @@ end
 """
 use a +/- string to specify the occupation. If occbs=="-", the occupation from occas is used (closed-shell).
 if both are "-", the occupation is deduced from nelec.
+the optional argument orbsym is a vector with length norb of orbital symmetries (1 to 8) for each orbital.
 """
-function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec, orbsym, ms2=0)
+function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym = Vector{Int})
   if occas != "-"
-    occa = parse_orbstring(occas, orbsym)
+    occa = parse_orbstring(occas; orbsym)
     if occbs == "-"
       # copy occa to occb
       occb = deepcopy(occa)
     else
-      occb = parse_orbstring(occbs, orbsym)
+      occb = parse_orbstring(occbs; orbsym)
     end
     if length(occa)+length(occb) != nelec && !EC.ignore_error
       error("Inconsistency in OCCA ($occas) and OCCB ($occbs) definitions and the number of electrons ($nelec). Use ignore_error (-f) to ignore.")

From 4c9c32d3040b8008fcc9f0894095919f79fc6ba0 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <thomas.schraivogel1@gmail.com>
Date: Mon, 24 Jul 2023 16:38:53 +0200
Subject: [PATCH 065/213] further improve robustness of orbsym handling

---
 src/ecinfos.jl | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 262aa10..7d84520 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -90,10 +90,10 @@ function parse_orbstring(orbs::String; orbsym = Vector{Int})
   orbs1 = replace(orbs,"-"=>":")
   orbs1 = replace(orbs1,"+"=>";")
   orbs1 = replace(orbs1," "=>"")
-  symoffset = zeros(Int,8)
   if prod(orbsym) > 1 && occursin(".",orbs1)
     @assert(issorted(orbsym),"Orbital symmetries are not sorted. Specify occa and occb without symmetry.")
-    symlist = zeros(8)
+    symoffset = zeros(Int,maximum(orbsym))
+    symlist = zeros(Int,maximum(orbsym))
     for sym in eachindex(symlist)
       symlist[sym] = count(isequal(sym),orbsym)
     end
@@ -103,6 +103,8 @@ function parse_orbstring(orbs::String; orbsym = Vector{Int})
     symlist = nothing
   elseif prod(orbsym) == 1 && occursin(".",orbs1)
     error("FCIDUMP without sym but orbital occupations with sym.")
+  else
+    symoffset = zeros(Int,1)
   end
   # println(orbs1)
   occursin(r"^[0-9:;.]+$",orbs1) || error("Use only `0123456789:;+-.` characters in the orbstring: $orbs")
@@ -134,7 +136,7 @@ If no sym given, just return the orbital number converted to Int.
 function symorb2orb(symorb::SubString, symoffset::Vector{Int})
   if occursin(".",symorb)
     orb, sym = filter(!isempty,split(symorb,'.'))
-    @assert(parse(Int,sym) <= 8,"Symmetry label $sym not in range 1-8")
+    @assert(parse(Int,sym) <= length(symoffset),"Symmetry label $sym larger than maximum of orbsym vector.")
     orb = parse(Int,orb)
     orb += symoffset[parse(Int,sym)]
     return orb

From 459f17138d9e0501b7a33c9e5aedac750f4d9591 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Tue, 25 Jul 2023 18:02:34 +0200
Subject: [PATCH 066/213] Create various macros to simplify the input

@ECsetup creates EC and runs setup(EC)
@run <command> <kwargs...> runs command(EC;kwargs...)
@opt <option-name> <kwargs...> sets EC.options.<option-name>.{kwargs...}
@dfhf and $dfints runs df-hf and dfdump
---
 examples/h2o.jl |  9 +++++++--
 src/ElemCo.jl   | 50 ++++++++++++++++++++++++++++++++++++++++++++-----
 src/ecinfos.jl  | 15 +++++++++++++--
 3 files changed, 65 insertions(+), 9 deletions(-)

diff --git a/examples/h2o.jl b/examples/h2o.jl
index 3fb731a..d1bf09d 100644
--- a/examples/h2o.jl
+++ b/examples/h2o.jl
@@ -1,5 +1,6 @@
-include("ElemCo.jl-devel/src/ElemCo.jl")
-using .ElemCo
+#include("ElemCo.jl-devel/src/ElemCo.jl")
+#using .ElemCo
+using ElemCo
 
 geometry="bohr
      O      0.000000000    0.000000000   -0.130186067
@@ -10,4 +11,8 @@ geometry="bohr
 basis = Dict("ao"=>"cc-pVDZ",
              "jkfit"=>"cc-pvtz-jkfit",
              "mp2fit"=>"cc-pvdz-rifit")
+#@ECsetup
+#@opt scf thr=1.e-14 maxit=2
+#@run dfhf
 @dfhf
+@dfints
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index e7a90dd..d664ab6 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -48,15 +48,18 @@ using .DfDump
 
 
 export ECdriver 
-export @ECsetup, @tryECsetup, @dfhf
+export @ECsetup, @tryECsetup, @opt, @run, @dfhf, @dfints
 
+""" setup `EC::ECInfo` from `geometry::String` and `basis::Dict{String,Any}` """
 macro ECsetup()
   return quote
     global $(esc(:EC)) = ECInfo(ms=MSys($(esc(:geometry)),$(esc(:basis))))
-    setup($(esc(:EC)))
+    setup!($(esc(:EC)))
   end
 end
 
+""" setup `EC::ECInfo` from `geometry::String` and `basis::Dict{String,Any}` 
+    if not already done """
 macro tryECsetup()
   return quote
     try
@@ -67,14 +70,51 @@ macro tryECsetup()
   end
 end
 
+""" set options for `EC::ECInfo`. If `EC` is not already setup, it will be done. 
+    Usage: e.g., to set maxit=10 for scf: `@opt scf maxit=10` 
+"""
+macro opt(what, kwargs...)
+  strwhat="$what"
+  ekwa = [esc(a) for a in kwargs]
+  return quote
+    $(esc(:@tryECsetup))
+    if hasproperty($(esc(:EC)).options, Symbol($(esc(strwhat))))
+      set_options!($(esc(:EC)).options.$what; $(ekwa...))
+    else
+      error("no such option: ",$(esc(strwhat)))
+    end
+  end
+end
+
+""" general runner """
+macro run(method, kwargs...)
+  ekwa = [esc(a) for a in kwargs]
+  return quote
+    $(esc(:@tryECsetup))
+    $method($(esc(:EC)); $(ekwa...))
+  end
+end
+
+""" run DFHF calculation """
 macro dfhf()
   return quote
     $(esc(:@tryECsetup))
-    # $(length(args) == 0) ? dfhf($(esc(:EC))) : dfhf($(esc(:EC)), $args)
-    dfhf($(esc(:EC)))
+    $(esc(:EPS)), $(esc(:ORBS)) = dfhf($(esc(:EC)))
+  end
+end
+
+""" generate 2 and 4-idx integrals using density fitting """
+macro dfints(orbs = nothing, fcidump = "FCIDUMP")
+  return quote
+    $(esc(:@tryECsetup))
+    if isnothing($orbs)
+      orbs = $(esc(:ORBS))
+    end
+    dfdump($(esc(:EC)),orbs, $fcidump)
   end
 end
 
+
 """ parse command line arguments """
 function parse_commandline(EC::ECInfo)
   s = ArgParseSettings()
@@ -197,7 +237,7 @@ end
 function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
   t1 = time_ns()
   method_names = split(methods)
-  setup(EC;fcidump,occa,occb)
+  setup!(EC;fcidump,occa,occb)
   closed_shell, addname = is_closed_shell(EC)
 
   calc_fock_matrix(EC, closed_shell)
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 7d84520..e7d2f48 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -6,7 +6,7 @@ using ..ElemCo.Utils
 using ..ElemCo.FciDump
 using ..ElemCo.MSystem
 
-export ECInfo, setup, parse_orbstring, get_occvirt
+export ECInfo, setup!, set_options!, parse_orbstring, get_occvirt
 
 include("options.jl")
 @with_kw mutable struct ECInfo <: AbstractECInfo
@@ -46,7 +46,7 @@ include("options.jl")
 end
 
 """ setup ECInfo """
-function setup(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, ms2=0)
+function setup!(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, ms2=0)
   t1 = time_ns()
   # create scratch directory
   mkpath(EC.scr)
@@ -80,6 +80,17 @@ function setup(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, ms
   EC.noccb = length(SP['O'])
 end
 
+""" set options using keyword arguments """
+function set_options!(opt; kwargs...)
+  for (key,value) in kwargs
+    if hasproperty(opt, key)
+      setproperty!(opt, key, value)
+    else
+      error("invalid option name: $key")
+    end
+  end
+end
+
 """
 parse a string specifying some list of orbitals, e.g., 
 `-3+5-8+10-12` → `[1 2 3 5 6 7 8 10 11 12]`

From 6a4310c9552319bee42c2cce5db68d55994f1f69 Mon Sep 17 00:00:00 2001
From: fc wu <mes11@f0-18-98-19-e4-14.dhcp.mpi-stuttgart.mpg.de>
Date: Thu, 27 Jul 2023 10:50:37 +0200
Subject: [PATCH 067/213] mcscf lambda not perfectly tuned and maybe bugs

---
 src/ElemCo.jl      | 49 ++++++++++++++++++++++++
 src/dfdump.jl      |  2 +-
 src/dfhf.jl        |  4 +-
 src/dfmcscf.jl     | 94 +++++++++++++++++++++++++++++++++++++---------
 src/dump.jl        | 11 ++++++
 src/fock.jl        | 54 +++++++++++++++++++++++++-
 src/tensortools.jl |  8 ++++
 7 files changed, 200 insertions(+), 22 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 60dd00f..3e3f884 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -40,6 +40,7 @@ using .TensorTools
 using .Focks
 using .CoupledCluster
 using .FciDump
+using .DfDump
 
 using .MSystem
 using .DFHF
@@ -139,6 +140,39 @@ function run_mcscf()
   ϵ,cMO = dfmcscf(ms,EC,direct=false)
 end
 
+
+function run_uhff()
+  xyz="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+
+  basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+
+  ms = MSys(xyz,basis)
+
+  nelec = guess_nelec(ms)+1
+  norb = guess_norb(ms)
+  occa = "-"*string((nelec+1)÷2)
+  occb = "-"*string(nelec÷2)
+  EC = ECInfo()
+  mkpath(EC.scr)
+  EC.scr = mktempdir(EC.scr)
+  SP = EC.space
+  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec)
+  SP[':'] = 1:norb
+  EC.options.scf.maxit = 0
+  ϵ,cMO = dfhf(ms,EC,direct=false)
+  fcidump = "DF_HF_TEST.FCIDUMP"
+  dfdump(ms,EC,cMO,fcidump)
+  EC.ignore_error = true
+  EHF, EMP2, EDCSD = ECdriver(EC, "ump2"; fcidump,occa,occb)
+#  ϵ,cMO = dfmcscf(ms,EC,direct=false)
+end
+
 function setup_scratch_and_fcidump(EC::ECInfo, fcidump, occa="-", occb="-" )
   t1 = time_ns()
   # create scratch directory
@@ -150,6 +184,7 @@ function setup_scratch_and_fcidump(EC::ECInfo, fcidump, occa="-", occb="-" )
   println(size(EC.fd.int2))
   norb = headvar(EC.fd, "NORB")
   nelec = headvar(EC.fd, "NELEC")
+  println("nelec when reading fcidump ", nelec)
   ms2 = headvar(EC.fd, "MS2")
 
   SP = EC.space
@@ -189,7 +224,21 @@ function calc_HF_energy(EC::ECInfo, closed_shell)
   if closed_shell
     EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP['o']]) + EC.fd.int0
   else
+    println("UHF here")
     EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP['o']]) + sum(diag(integ1(EC.fd, SCβ))[SP['O']])) + EC.fd.int0
+    println(SP['o'], SP['O'])
+    println("integ1 start")
+    display(integ1(EC.fd, SCα) )
+    println("EC.ϵo start")
+    display(EC.ϵo)
+    println("EC.ϵob start")
+    display(EC.ϵob)
+    println("E_α ", sum(EC.ϵo))
+    println("E_β ", sum(EC.ϵob))
+    println(EC.fd.int0)
+    println("E_H1 ", sum(diag(integ1(EC.fd, SCα))[SP['o']]) + sum(diag(integ1(EC.fd, SCβ))[SP['O']]))
+    println("E_H2 ", 0.5 * (sum(EC.ϵo)+sum(EC.ϵob) - (sum(diag(integ1(EC.fd, SCα))[SP['o']]) + sum(diag(integ1(EC.fd, SCβ))[SP['O']]))))
+    println(EHF - EC.fd.int0)
   end
   return EHF
 end
diff --git a/src/dfdump.jl b/src/dfdump.jl
index 2cd6a41..7688f52 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -44,7 +44,7 @@ end
 """ generate fcidump using df integrals and store in dumpfile """
 function dfdump(ms::MSys, EC::ECInfo, cMO, dumpfile = "FCIDUMP")
   println("generating fcidump $dumpfile")
-  nelec = guess_nelec(ms)
+  nelec = guess_nelec(ms)+1 # to be modified
   fdump = FDump(size(cMO,2), nelec)
   generate_integrals(ms, EC, fdump, cMO)
   println("writing fcidump $dumpfile")
diff --git a/src/dfhf.jl b/src/dfhf.jl
index dabdd4e..eb5a5ea 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -113,11 +113,10 @@ function guess_sad(ms::MSys, EC::ECInfo)
   smin2ao = overlap(bminao,bao)
   eldist = electron_distribution(ms,minao)
   saoinv = invchol(Hermitian(load(EC,"sao")))
-  # display(eldist)
   denao = saoinv * smin2ao' * diagm(eldist) * smin2ao * saoinv
   # dc = nc
   n,cMO = eigen(Hermitian(-denao))
-  # display(n)
+  #display(n)
   return cMO
 end
 
@@ -144,6 +143,7 @@ function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
   diis = Diis(EC.scr)
   thren = sqrt(EC.options.scf.thr)*0.1
   Enuc = generate_integrals(ms, EC; save3idx=!direct)
+  println("Enuc ", Enuc)
   if direct
     bao,bfit = generate_basis(ms)
   end
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index a5e0867..c294491 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -22,8 +22,11 @@ return as a tuple: D1, D2
 function denMatCreate(EC::ECInfo)
     SP = EC.space
     nact = length(SP['o'])- length(SP['O']) # to be modified
-    D1 = 1.0 *Matrix(I, nact, nact)
-    @tensoropt D2[p,q,r,s] := D1[p,q]*D1[r,s] - 0.5*D1[p,q]*D1[r,s]
+    D1 = 1.0 * Matrix(I, nact, nact)
+    @tensoropt D2[p,q,r,s] := D1[p,q]*D1[r,s] - 0.5*D1[p,s]*D1[r,q]
+    #display(D2)
+    #remove it
+    D2[1,1,1,1] = 0
     return D1, D2
 end
 
@@ -184,19 +187,66 @@ function calc_realE(EC, fockClosed, D1, D2, cMO)
     occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
     occ1o = setdiff(EC.space['o'],occ2)
     hsmall = load(EC,"hsmall")
-
+    CMO2 = cMO[:,occ2] 
+    #display(cMO[:,6])
     # Ec
-    E = tr(hsmall[occ2,occ2]) + tr(fockClosed[occ2,occ2])
+    @tensoropt E = scalar(CMO2[μ,i]*(hsmall[μ,ν]+fockClosed[μ,ν])*CMO2[ν,i])
+    #display(hsmall)
+    #display(fockClosed)
+
+    #println("E ", E)
 
     # FcD
-    E += sum(fockClosed[occ1o,occ1o] .* D1)
+    CMOa = cMO[:,occ1o] 
+    @tensoropt fockClosed_MO[t,u] := fockClosed[μ,ν] * CMOa[μ,t] *CMOa[ν,u]
+
+    #display(fockClosed_MO)
+    E += sum(fockClosed_MO .* D1)
 
     pqL = load(EC,"munuL")
-    CMOa = cMO[:,occ1o] 
     @tensoropt tuL[t,u,L] := pqL[p,q,L] * CMOa[p,t] * CMOa[q,u]
     @tensoropt tuvw[t,u,v,w] := tuL[t,u,L] * tuL[v,w,L]
 
     E += 0.5 * sum(D2 .* tuvw)
+    #=
+    # calculate the H (except 2e integrals) energy
+    @tensoropt E_H = scalar((2 * CMO2[μ,i] * CMO2[ν,i] + CMOa[μ, t] * CMOa[ν, t]) * hsmall[μ,ν])
+
+    @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO2[q,j]
+    @tensoropt L[L] := pjL[p,j,L] * CMO2[p,j]
+    @tensoropt H2[p,q] := - pjL[p,j,L]*pjL[q,j,L]
+    @tensoropt H2[p,q] += 2.0*L[L]*pqL[p,q,L]
+    @tensoropt E_H2 = scalar((CMO2[μ,i] * CMO2[ν,i] + CMOa[μ, t] * CMOa[ν, t]) * H2[μ,ν])
+
+
+    @tensoropt E_α = scalar((CMO2[μ,i] * CMO2[ν,i] + CMOa[μ, t] * CMOa[ν, t]) * hsmall[μ,ν]) 
+    @tensoropt puL[μ,t,L] := pqL[μ,ν,L] * CMOa[ν,t]
+
+    @tensoropt E_β = scalar((CMO2[μ,i] * CMO2[ν,i]) * hsmall[μ,ν]) 
+
+    #@tensoropt E_common = scalar(((2* L[L] + puL[μ,u,L] * CMOa[μ,u])*pqL[p,q,L] ) * (CMO2[p,i] * CMO2[q,i]))
+
+    @tensoropt E_common2 = scalar((L[L] + puL[μ,u,L] * CMOa[μ,u]) *pqL[p,q,L] * (CMO2[p,i] * CMO2[q,i]))
+    @tensoropt E_common2 = scalar(( pqL[μ,ν,L] * (CMOa[μ,t] * CMOa[ν,t] + CMO2[μ,j] * CMO2[ν,j])) *pqL[p,q,L] * (CMO2[p,i] * CMO2[q,i]))
+    @tensoropt fock_toDisplay[α1, allorb1, α2, allorb2] :=  pqL[μ,ν,L] *  CMO2[μ,α1] * CMO2[ν,α2] *pqL[p,q,L] * cMO[p, allorb1] * cMO[q, allorb2]
+    display(fock_toDisplay[:,1,:,1])
+    #println("E0", E)
+    #println("E_H1 ", E_H)
+    #println("E_H2 ", E_H2)
+
+    #println("E_α ", E_α)
+    #println("E_β ", E_β)
+    #println("E_common ", E_common)
+    println("E_common2 ", E_common2)
+
+
+    @tensoropt E_α += scalar((-pjL[μ,j,L]*pjL[ν,j,L] - puL[μ,u,L] * puL[ν,u,L]) * (CMO2[μ,i] * CMO2[ν,i] + CMOa[μ,t] * CMOa[ν,t]))
+    @tensoropt E_α += scalar(((2.0*L[L] + puL[μ,u,L] * CMOa[μ,u])*pqL[p,q,L] ) * (CMO2[p,i] * CMO2[q,i] + CMOa[p, t] * CMOa[q, t]))
+
+    @tensoropt E_β += scalar(((2.0*L[L] + puL[μ,u,L] * CMOa[μ,u])*pqL[p,q,L] ) * (CMO2[p,i] * CMO2[q,i]))
+    @tensoropt E_β += scalar((-pjL[μ,j,L]*pjL[ν,j,L]) * (CMO2[μ,i] * CMO2[ν,i]))
+
+    =#
 
     return E
 end
@@ -210,6 +260,9 @@ function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
     D1, D2 = denMatCreate(EC)
     fock, fockClosed = dffockCAS(EC,cMO,D1)
     E0 = calc_realE(EC, fockClosed, D1, D2, cMO)
+    println("Enuc ", Enuc)
+    println(E0+Enuc)
+    #return
     occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
     occ1o = setdiff(EC.space['o'],occ2)
     occv = setdiff(1:size(cMO,2), EC.space['o']) # to be modified
@@ -218,8 +271,10 @@ function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
     end
     iteration_times = 1
     g = [1]
+    E_former = E0
     # calc g
     while sum(g.^2) > 1e-6 && iteration_times < 200
+        println()
         println("Iter ", iteration_times)
 
         fock, fockClosed = dffockCAS(EC,cMO,D1)
@@ -235,8 +290,8 @@ function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
         x = zeros(size(h,1))
 
         for it=1:maxit
-            println("  it ", it)
-            println("    λ is ", λ)
+            #println("  it ", it)
+            #println("    λ is ", λ)
             # building working matrix W
             W = zeros(size(h,1)+1, size(h,1)+1) # workng matrix
             W[1, 2:size(h,1)+1] = g[:]
@@ -251,17 +306,18 @@ function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
             x = vecs[2:size(h,1)+1, 1] .* (1/λ/vecs[1, 1])
             #display(vals[1:5])
             #display(vecs[:,1:5])
-            println("    square of the norm of x is ", sum(x.^2))
 
             # norm is the square root of sum(x.^2) 0.3-0.7
-            if sum(x.^2)> 0.5
+            if sum(x .^2)> 0.5
                 λ *= 1.1
             elseif sum(x.^2)< 0.1
-                λ /= 1.1
+                λ /= 1.5
             else
                 break
             end
         end
+
+        println("square of the norm of x is ", sum(x.^2))
         
         # build U matrix (approximately unitary because of the anti-hermitian property of the R)
         N = size(cMO,1)
@@ -269,19 +325,20 @@ function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
 
         # build R_sub1 and R_sub2
         R_sub1 = reshape(x, N-size(occ2,1), size(occ1o,1)+size(occ2,1))
-        R_sub1[occ1o,occ1o] = zeros(size(occ1o,1), size(occ1o,1))
+        #println(R_sub1[1,occ1o])
+        #R_sub1[occ1o,occ1o] = zeros(size(occ1o,1), size(occ1o,1))
         R_sub2 = -1.0 .* transpose(R_sub1)
 
         R[[occ1o;occv],[occ2;occ1o]] = R_sub1[:,:]
         R[[occ2;occ1o],[occ1o;occv]] = R_sub2[:,:]
 
         #display("difference to judge the anti-hermitian of R")
-        #display(sum((R+permutedims(R,[2,1])).^2))
+        #display(sum((R+permutedims(R,[2,1])).^2))  
 
         #display(R)
 
         U = 1.0 * Matrix(I,N,N) + R
-        U = U + 1/2 .* R*R + 1/6 .* R*R*R
+        U = U + 1/2 .* R*R + 1/6 .* R*R*R #+ 1/48 .* R*R*R*R
 
         println("the difference between U and a real unitary matrix is ", sum((U'*U-I).^2))
         cMO = cMO*U
@@ -290,12 +347,13 @@ function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
         println("the norm of g is ", norm(g))
 
         E = calc_realE(EC, fockClosed, D1, D2, cMO)
-        println("the real energy is ", E)
-
+        println("the real energy is ", E+Enuc)
 
-        E = E0 + sum(g .* x) + 0.5*(transpose(x) * h * x)
-        println("the second order energy is ", E)
+        E_2o = sum(g .* x) + 0.5*(transpose(x) * h * x)
+        println("the energy difference the rotation should bring is ", E_2o)
+        println("the second order energy is ", E_former + E_2o + Enuc)
 
+        E_former = E
     end
 
 
diff --git a/src/dump.jl b/src/dump.jl
index 620fa73..d2cb2da 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -81,6 +81,7 @@ end
 """return 2-e⁻ integrals """
 function integ2(fd::FDump,spincase::SpinCase = SCα)
   if !fd.uhf
+    println("return wrongggggggg")
     return fd.int2
   elseif spincase == SCα
     return fd.int2aa
@@ -99,17 +100,20 @@ function read_fcidump(fcidump::String)
   fd = FDump()
   fd.head = read_header(fdf)
   fd.uhf = (headvar(fd, "IUHF") > 0)
+  println("whether fd.uhf is true or not ",fd.uhf)
   simtra = (headvar(fd, "ST") > 0)
   if simtra
     println("Non-Hermitian")
   end
   if isnothing(headvar(fd, "NPY2")) && isnothing(headvar(fd, "NPY2AA"))
     # read integrals from fcidump file
+    println("read integrals from fcidump file")
     read_integrals!(fd,fdf)
     close(fdf)
   else
     close(fdf)
     # read integrals from npy files
+    println("read integrals from fcidump file")
     read_integrals!(fd,dirname(fcidump))
   end
   return fd
@@ -296,9 +300,13 @@ function read_integrals!(fd::FDump, fdfile::IOStream)
     end
     fd.int2ab = zeros(norb,norb,norb,norb)
   else
+    print("hahahhahahahh")
     fd.int1 = zeros(norb,norb)
     if fd.triang
+      println("triang")
       fd.int2 = zeros(norb,norb,norb*(norb+1)÷2)
+      println("size of int2, ", size(fd.int2))
+      println("size of int2ab, ", size(fd.int2ab))
     else
       fd.int2 = zeros(norb,norb,norb,norb)
     end
@@ -319,6 +327,8 @@ function read_integrals!(fd::FDump, fdfile::IOStream)
     if i1 > norb || i2 > norb || i3 > norb || i4 > norb
       error("Index larger than norb: "*linestr)
     end
+
+
     if i4 > 0
       if spincase == 0
         if fd.uhf
@@ -341,6 +351,7 @@ function read_integrals!(fd::FDump, fdfile::IOStream)
       elseif spincase == 4
         set_int1!(fd.int1b,i1,i2,integ,simtra)
       else
+        println(i1, i2, i3, i4, spincase)
         error("Unexpected 1-el integrals for spin-case "*string(spincase))
       end
     elseif i1 <= 0
diff --git a/src/fock.jl b/src/fock.jl
index 71f4997..1cf66a6 100644
--- a/src/fock.jl
+++ b/src/fock.jl
@@ -27,25 +27,77 @@ end
 """ calc uhf fock matrix """
 function gen_fock(EC::ECInfo, spincase::SpinCase)
   @tensoropt fock[p,q] := integ1(EC.fd,spincase)[p,q] 
+  fock = zeros(size(integ1(EC.fd,spincase)))
+  println()
+  println(spincase)
+  ϵ = diag(fock)
+  if spincase == SCα
+    E = sum(ϵ[1:6])
+  else
+    E = sum(ϵ[1:5])
+  end
+  println("E0 ", E)
+
   if spincase == SCα
     @tensoropt fock[p,q] += ints2(EC,":O:O",SCαβ)[p,i,q,i]
+    #println("size ints2 ", size(ints2(EC,":O:O",SCαβ)))
+    display(fock)
     spo='o'
     spv='v'
     spin = "α"
   else
     @tensoropt fock[p,q] += ints2(EC,"o:o:",SCαβ)[i,p,i,q]
+    #print("size ints2 ", size(ints2(EC,":O:O",SCαβ)))
+    display(fock)
     spo='O'
     spv='V'
     spin = "β"
   end
+  
+  ϵ = diag(fock)
+  #println(ϵ)
+  if spincase == SCα
+    E = sum(ϵ[1:6])
+  else
+    E = sum(ϵ[1:5])
+  end
+  println("E1 ", E)
+
+
+  ϵ = diag(fock)
+  ϵo = ϵ[EC.space[spo]]
+  ϵv = ϵ[EC.space[spv]]
+
+  println("____________________________________________________________________")
+  return fock, ϵo, ϵv
+
+
   @tensoropt begin
     fock[p,q] += ints2(EC,":"*spo*":"*spo,spincase)[p,i,q,i]
-    fock[p,q] -= ints2(EC,":"*spo*spo*":",spincase)[p,i,i,q]
   end
   ϵ = diag(fock)
+  if spincase == SCα
+    E = sum(ϵ[1:6])
+  else
+    E = sum(ϵ[1:5])
+  end
+  println("E2 ", E)
+
+  @tensoropt begin
+  fock[p,q] -= ints2(EC,":"*spo*spo*":",spincase)[p,i,i,q]
+    ϵ = diag(fock)
+  end
+  if spincase == SCα
+    E = sum(ϵ[1:6])
+  else
+    E = sum(ϵ[1:5])
+  end
+  println("E3 ", E)
+  ϵ = diag(fock)
   ϵo = ϵ[EC.space[spo]]
   ϵv = ϵ[EC.space[spv]]
   println("Occupied $spin orbital energies: ",ϵo)
+  println("____________________________________________________________________")
   return fock, ϵo, ϵv
 end
 
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 4a83999..263cbe2 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -103,16 +103,24 @@ function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
     sc = spincase
   end
   allint = integ2(EC.fd, sc)
+  println("size of allint ", size(allint))
   if ndims(allint) == 4
     return allint[EC.space[spaces[1]],EC.space[spaces[2]],EC.space[spaces[3]],EC.space[spaces[4]]]
   elseif detri
     # last two indices as a triangular index, desymmetrize
     @assert ndims(allint) == 3
     out = Array{Float64}(undef,length(EC.space[spaces[1]]),length(EC.space[spaces[2]]),length(EC.space[spaces[3]]),length(EC.space[spaces[4]]))
+    
     cio, maski = triinds(EC,EC.space[spaces[3]],EC.space[spaces[4]])
+
     out[:,:,cio] = allint[EC.space[spaces[1]],EC.space[spaces[2]],maski]
+
     cio, maski = triinds(EC,EC.space[spaces[4]],EC.space[spaces[3]],true)
+    #println("maski", maski)
+    println(size(cio))
+    println(cio[size(cio)[1]])
     out[:,:,cio] = permutedims(allint[EC.space[spaces[2]],EC.space[spaces[1]],maski],(2,1,3))
+    println("size of out ", size(out))
     return out
   else
     cio, maski = triinds(EC,EC.space[spaces[3]],EC.space[spaces[4]])

From 0d7aa7a44383dde0d0b4e48b63f5911a5fe2903f Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 27 Jul 2023 15:47:11 +0200
Subject: [PATCH 068/213] Fix mcscf, now works for high-spin open-shells

---
 src/ElemCo.jl  |  38 +++-
 src/dfhf.jl    |  10 +-
 src/dfmcscf.jl | 562 +++++++++++++++++++++++++++----------------------
 3 files changed, 347 insertions(+), 263 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 3e3f884..5cd3afb 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -125,7 +125,39 @@ function run_mcscf()
 
   ms = MSys(xyz,basis)
 
-  nelec = guess_nelec(ms)+1
+  # ms2 = 1
+  # charge = -1
+  ms2 = 2
+  charge = -2
+  nelec = guess_nelec(ms)-charge
+  norb = guess_norb(ms)
+  occa = "-"*string((nelec+ms2)÷2)
+  occb = "-"*string((nelec-ms2)÷2)
+  EC = ECInfo()
+  mkpath(EC.scr)
+  EC.scr = mktempdir(EC.scr)
+  SP = EC.space
+  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec)
+  SP[':'] = 1:norb
+
+  #ϵ,cMO = dfhf(ms,EC,direct=true)
+  dfmcscf(ms,EC,direct=false)
+end
+
+function run_hf()
+  xyz="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+
+  basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+
+  ms = MSys(xyz,basis)
+
+  nelec = guess_nelec(ms)
   norb = guess_norb(ms)
   occa = "-"*string((nelec+1)÷2)
   occb = "-"*string(nelec÷2)
@@ -136,8 +168,8 @@ function run_mcscf()
   SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec)
   SP[':'] = 1:norb
 
-  #ϵ,cMO = dfhf(ms,EC,direct=true)
-  ϵ,cMO = dfmcscf(ms,EC,direct=false)
+  ϵ,cMO = dfhf(ms,EC,direct=true)
+  # ϵ,cMO = dfmcscf(ms,EC,direct=false)
 end
 
 
diff --git a/src/dfhf.jl b/src/dfhf.jl
index eb5a5ea..0b5942a 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -112,10 +112,12 @@ function guess_sad(ms::MSys, EC::ECInfo)
   bao,bfit = generate_basis(ms)
   smin2ao = overlap(bminao,bao)
   eldist = electron_distribution(ms,minao)
-  saoinv = invchol(Hermitian(load(EC,"sao")))
-  denao = saoinv * smin2ao' * diagm(eldist) * smin2ao * saoinv
-  # dc = nc
-  n,cMO = eigen(Hermitian(-denao))
+  sao = load(EC,"sao")
+  denao = smin2ao' * diagm(eldist) * smin2ao
+  n,cMO = eigen(Hermitian(-denao),Hermitian(sao))
+
+  # sao = load(EC,"sao")
+  # display(cMO'* sao * cMO)
   #display(n)
   return cMO
 end
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index c294491..bf8d11b 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -20,14 +20,15 @@ return as a tuple: D1, D2
 
 """
 function denMatCreate(EC::ECInfo)
-    SP = EC.space
-    nact = length(SP['o'])- length(SP['O']) # to be modified
-    D1 = 1.0 * Matrix(I, nact, nact)
-    @tensoropt D2[p,q,r,s] := D1[p,q]*D1[r,s] - 0.5*D1[p,s]*D1[r,q]
-    #display(D2)
-    #remove it
-    D2[1,1,1,1] = 0
-    return D1, D2
+  SP = EC.space
+  nact = length(SP['o'])- length(SP['O']) # to be modified
+  D1 = 1.0 * Matrix(I, nact, nact)
+  # D1 = zeros(nact, nact)
+  @tensoropt D2[p,q,r,s] := D1[p,q]*D1[r,s] - D1[p,s]*D1[r,q]
+  #display(D2)
+  #remove it
+  # D2[1,1,1,1] = 0
+  return D1, D2
 end
 
 """
@@ -40,30 +41,30 @@ d -> doubly occupied orbital, a -> active orbital
 
 """
 function dffockCAS(EC,cMO,D1)
-    occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
-    occ1o = setdiff(EC.space['o'],occ2)
-    occ1O = setdiff(EC.space['O'],occ2)
-    CMO2 = cMO[:,occ2]
-    CMOa = cMO[:,occ1o] # to be modified
-    pqL = load(EC,"munuL")
-    hsmall = load(EC,"hsmall")
-    @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO2[q,j]
-    save(EC,"mudL",pjL)
-
-    @tensoropt L[L] := pjL[p,j,L] * CMO2[p,j]
-    @tensoropt fockClosed[p,q] := hsmall[p,q] - pjL[p,j,L]*pjL[q,j,L]
-    @tensoropt fockClosed[p,q] += 2.0*L[L]*pqL[p,q,L]
-
-    fock =  deepcopy(fockClosed)
-    @tensoropt puL[p,u,L] := pqL[p,q,L] * CMOa[q,u]
-
-    save(EC,"muaL",puL)
-    @tensoropt puLD[p,t,L] := puL[p,u,L] * D1[t,u]
-    @tensoropt fock[p,q] += puLD[p,t,L] * puL[q,t,L]
-    @tensoropt LD[L] := puLD[r,t,L] * CMOa[r,t]
-    @tensoropt fock[p,q] -= 0.5 * LD[L] * pqL[p,q,L]
-
-    return fock, fockClosed
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  occ1O = setdiff(EC.space['O'],occ2)
+  CMO2 = cMO[:,occ2]
+  CMOa = cMO[:,occ1o] # to be modified
+  pqL = load(EC,"munuL")
+  hsmall = load(EC,"hsmall")
+  @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO2[q,j]
+  save(EC,"mudL",pjL)
+
+  @tensoropt L[L] := pjL[p,j,L] * CMO2[p,j]
+  @tensoropt fockClosed[p,q] := hsmall[p,q] - pjL[p,j,L]*pjL[q,j,L]
+  @tensoropt fockClosed[p,q] += 2.0*L[L]*pqL[p,q,L]
+
+  fock =  deepcopy(fockClosed)
+  @tensoropt puL[p,u,L] := pqL[p,q,L] * CMOa[q,u]
+
+  save(EC,"muaL",puL)
+  @tensoropt puLD[p,t,L] := puL[p,u,L] * D1[t,u]
+  @tensoropt fock[p,q] -= 0.5 * puLD[p,t,L] * puL[q,t,L]
+  @tensoropt LD[L] := puLD[r,t,L] * CMOa[r,t]
+  @tensoropt fock[p,q] += LD[L] * pqL[p,q,L]
+
+  return fock, fockClosed
 end
 
 """
@@ -73,26 +74,26 @@ return as matrix A
 
 """
 function dfACAS(EC,cMO,D1,D2,fock,fockClosed)
-    occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
-    occ1o = setdiff(EC.space['o'],occ2)
-    occ1O = setdiff(EC.space['O'],occ2)
-    CMO2 = cMO[:,occ2]
-    CMOa = cMO[:,occ1o] # to be modified
-    #pqL = load(EC,"munuL")
-    puL = load(EC,"muaL")
-    #fock = dffockCAS(EC,cMO,D1)
-    @tensoropt Apj[p,j] := 2 * (fock[μ,ν] * CMO2[ν,j]) * cMO[μ,p]
-    
-    @tensoropt Apu[p,u] := ((fockClosed[μ,ν] * CMOa[ν,v]) * cMO[μ,p]) * D1[v,u]
-    #@tensoropt intermediate[p,u] := (((puL[ν,v,L] * CMOa[ν,w]) * D2[t,u,v,w]) * puL[μ,t,L]) * cMO[μ,p]
-    # here the length of u might equal 0, in that case the using of '@tensoropt ...+=...' should be careful 
-    #Apu += intermediate
-    @tensoropt Apu[p,u] += (((puL[ν,v,L] * CMOa[ν,w]) * D2[t,u,v,w]) * puL[μ,t,L]) * cMO[μ,p]
-
-    A = zeros((size(cMO,2),size(cMO,2)))
-    A[:,occ2] = Apj[:,:]
-    A[:,occ1o] = Apu[:,:] # to be modified
-    return A
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  occ1O = setdiff(EC.space['O'],occ2)
+  CMO2 = cMO[:,occ2]
+  CMOa = cMO[:,occ1o] # to be modified
+  #pqL = load(EC,"munuL")
+  puL = load(EC,"muaL")
+  #fock = dffockCAS(EC,cMO,D1)
+  @tensoropt Apj[p,j] := 2 * (fock[μ,ν] * CMO2[ν,j]) * cMO[μ,p]
+  
+  @tensoropt Apu[p,u] := ((fockClosed[μ,ν] * CMOa[ν,v]) * cMO[μ,p]) * D1[v,u]
+  #@tensoropt intermediate[p,u] := (((puL[ν,v,L] * CMOa[ν,w]) * D2[t,u,v,w]) * puL[μ,t,L]) * cMO[μ,p]
+  # here the length of u might equal 0, in that case the using of '@tensoropt ...+=...' should be careful 
+  #Apu += intermediate
+  @tensoropt Apu[p,u] += (((puL[ν,v,L] * CMOa[ν,w]) * D2[t,u,v,w]) * puL[μ,t,L]) * cMO[μ,p]
+
+  A = zeros((size(cMO,2),size(cMO,2)))
+  A[:,occ2] = Apj[:,:]
+  A[:,occ1o] = Apu[:,:] # to be modified
+  return A
 end
 
 """
@@ -102,13 +103,13 @@ second index k refers to occupied orbitals reordered in [occ2;occ1o]
 
 """
 function calc_g(A, EC)
-    occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
-    occ1o = setdiff(EC.space['o'],occ2)
-    @tensoropt g[r,s] := A[r,s] - A[s,r]
-    occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
-    grk = g[[occ1o;occv],[occ2;occ1o]] # to be modified
-    grk = reshape(grk, size(grk,1) * size(grk,2))
-    return grk
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  @tensoropt g[r,s] := A[r,s] - A[s,r]
+  occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
+  grk = g[[occ1o;occv],[occ2;occ1o]] # to be modified
+  grk = reshape(grk, size(grk,1) * size(grk,2))
+  return grk
 end
 
 """
@@ -118,243 +119,292 @@ second index k,l refers to occupied orbitals reordered in [occ2;occ1o]
 
 """
 function calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
-    occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
-    occ1o = setdiff(EC.space['o'],occ2)
-    occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
-    occ1O = setdiff(EC.space['O'],occ2)
-    CMO2 = cMO[:,occ2]
-    CMOa = cMO[:,occ1o] # to be modified
-
-    # Gij
-    μjL = load(EC,"mudL")
-    @tensoropt pjL[p,j,L] := μjL[μ,j,L] * cMO[μ,p] # to transfer the first index from atomic basis to molecular basis
-    @tensoropt Gij[r,s,i,j] := 8 * pjL[r,i,L] * pjL[s,j,L]
-    @tensoropt Gij[r,s,i,j] -= 2 * pjL[s,i,L] * pjL[r,j,L]
-
-    μνL = load(EC,"munuL")
-    ijL = pjL[occ2,:,:]
-    @tensoropt pqL[p,q,L] := μνL[μ,ν,L] * cMO[μ,p] * cMO[ν,q]
-    @tensoropt Gij[r,s,i,j] -= 2 * ijL[i,j,L] * pqL[r,s,L]
-
-    Iij = 1.0 * Matrix(I, length(occ2), length(occ2))
-    @tensoropt Gij[r,s,i,j] += 2 * fock[μ,ν] * cMO[μ,r] * cMO[ν,s] * Iij[i,j] # lower cost?
-
-    # Gtj
-    μuL = load(EC,"muaL")
-    @tensoropt puL[p,u,L] := μuL[μ,u,L] * cMO[μ,p] #transfer from atomic basis to molecular basis
-    @tensoropt testStuff[r,s,v,j] := puL[r,v,L] * pjL[s,j,L]
-
-
-    @tensoropt multiplier[r,s,v,j] := 4 * puL[r,v,L] * pjL[s,j,L]
-
-    @tensoropt multiplier[r,s,v,j] -= puL[s,v,L] * pjL[r,j,L]
-    tjL = pjL[occ1o,:,:]
-    @tensoropt multiplier[r,s,v,j] -= pqL[r,s,L] * tjL[v,j,L]
-    @tensoropt Gtj[r,s,t,j] := multiplier[r,s,v,j] * D1[t,v]
-    
-    # Gjt 
-    @tensoropt Gjt[r,s,j,t] := Gtj[s,r,t,j] # can we skip this step?
-    
-    # Gtu 
-    @tensoropt Gtu[r,s,t,u] := fockClosed[μ,ν] * cMO[μ,r] * cMO[ν,s] * D1[t,u]
-    tuL = pqL[occ1o, occ1o, :]
-    @tensoropt Gtu[r,s,t,u] += pqL[r,s,L] * (tuL[v,w,L] * D2[t,u,v,w])
-    @tensoropt Gtu[r,s,t,u] += 2 * (puL[r,v,L] * puL[s,w,L]) * D2[t,v,u,w]
-
-    # combine G
-    n_AO = size(cMO,2)
-    G = zeros((n_AO,n_AO,n_AO,n_AO))
-    G[:,:,occ2,occ2] = Gij[:,:,:,:]
-    G[:,:,occ1o,occ2] = Gtj[:,:,:,:]
-    G[:,:,occ2,occ1o] = Gjt[:,:,:,:]
-    G[:,:,occ1o,occ1o] = Gtu[:,:,:,:]
-
-    # calc h
-    I_kl = 1.0 * Matrix(I, n_AO, n_AO)
-    @tensoropt h[r,k,s,l] := 2 * G[r,s,k,l] - I_kl[k,l] * (A[r,s] + A[s,r])
-    @tensoropt h[r,k,s,l] += 2 * G[k,l,r,s] - I_kl[r,s] * (A[k,l] + A[l,k])
-    @tensoropt h[r,k,s,l] -= 2 * G[k,s,r,l] - I_kl[r,l] * (A[k,s] + A[s,k])
-    @tensoropt h[r,k,s,l] -= 2 * G[r,l,k,s] - I_kl[k,s] * (A[r,l] + A[l,r])
-    h_rk_sl = h[[occ1o;occv],[occ2;occ1o],[occ1o;occv],[occ2;occ1o]]
-    d = size(h_rk_sl,1) * size(h_rk_sl,2)
-    h_rk_sl = reshape(h_rk_sl, d, d)
-
-    save(EC,"h_rk_sl",h_rk_sl)
-    return h_rk_sl
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
+  occ1O = setdiff(EC.space['O'],occ2)
+  CMO2 = cMO[:,occ2]
+  CMOa = cMO[:,occ1o] # to be modified
+
+  # Gij
+  μjL = load(EC,"mudL")
+  @tensoropt pjL[p,j,L] := μjL[μ,j,L] * cMO[μ,p] # to transfer the first index from atomic basis to molecular basis
+  @tensoropt Gij[r,s,i,j] := 8 * pjL[r,i,L] * pjL[s,j,L]
+  @tensoropt Gij[r,s,i,j] -= 2 * pjL[s,i,L] * pjL[r,j,L]
+
+  μνL = load(EC,"munuL")
+  ijL = pjL[occ2,:,:]
+  @tensoropt pqL[p,q,L] := μνL[μ,ν,L] * cMO[μ,p] * cMO[ν,q]
+  @tensoropt Gij[r,s,i,j] -= 2 * ijL[i,j,L] * pqL[r,s,L]
+
+  Iij = 1.0 * Matrix(I, length(occ2), length(occ2))
+  @tensoropt Gij[r,s,i,j] += 2 * fock[μ,ν] * cMO[μ,r] * cMO[ν,s] * Iij[i,j] # lower cost?
+
+  # Gtj
+  μuL = load(EC,"muaL")
+  @tensoropt puL[p,u,L] := μuL[μ,u,L] * cMO[μ,p] #transfer from atomic basis to molecular basis
+  @tensoropt testStuff[r,s,v,j] := puL[r,v,L] * pjL[s,j,L]
+
+
+  @tensoropt multiplier[r,s,v,j] := 4 * puL[r,v,L] * pjL[s,j,L]
+
+  @tensoropt multiplier[r,s,v,j] -= puL[s,v,L] * pjL[r,j,L]
+  tjL = pjL[occ1o,:,:]
+  @tensoropt multiplier[r,s,v,j] -= pqL[r,s,L] * tjL[v,j,L]
+  @tensoropt Gtj[r,s,t,j] := multiplier[r,s,v,j] * D1[t,v]
+  
+  # Gjt 
+  @tensoropt Gjt[r,s,j,t] := Gtj[s,r,t,j] # can we skip this step?
+  
+  # Gtu 
+  @tensoropt Gtu[r,s,t,u] := fockClosed[μ,ν] * cMO[μ,r] * cMO[ν,s] * D1[t,u]
+  tuL = pqL[occ1o, occ1o, :]
+  @tensoropt Gtu[r,s,t,u] += pqL[r,s,L] * (tuL[v,w,L] * D2[t,u,v,w])
+  @tensoropt Gtu[r,s,t,u] += 2 * (puL[r,v,L] * puL[s,w,L]) * D2[t,v,u,w]
+
+  # combine G
+  n_AO = size(cMO,2)
+  G = zeros((n_AO,n_AO,n_AO,n_AO))
+  G[:,:,occ2,occ2] = Gij[:,:,:,:]
+  G[:,:,occ1o,occ2] = Gtj[:,:,:,:]
+  G[:,:,occ2,occ1o] = Gjt[:,:,:,:]
+  G[:,:,occ1o,occ1o] = Gtu[:,:,:,:]
+
+  # calc h
+  I_kl = 1.0 * Matrix(I, n_AO, n_AO)
+  @tensoropt h[r,k,s,l] := 2 * G[r,s,k,l] - I_kl[k,l] * (A[r,s] + A[s,r])
+  @tensoropt h[r,k,s,l] += 2 * G[k,l,r,s] - I_kl[r,s] * (A[k,l] + A[l,k])
+  @tensoropt h[r,k,s,l] -= 2 * G[k,s,r,l] - I_kl[r,l] * (A[k,s] + A[s,k])
+  @tensoropt h[r,k,s,l] -= 2 * G[r,l,k,s] - I_kl[k,s] * (A[r,l] + A[l,r])
+  h_rk_sl = h[[occ1o;occv],[occ2;occ1o],[occ1o;occv],[occ2;occ1o]]
+  d = size(h_rk_sl,1) * size(h_rk_sl,2)
+  h_rk_sl = reshape(h_rk_sl, d, d)
+
+  save(EC,"h_rk_sl",h_rk_sl)
+  return h_rk_sl
 end
 
 function calc_realE(EC, fockClosed, D1, D2, cMO)
-    occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
-    occ1o = setdiff(EC.space['o'],occ2)
-    hsmall = load(EC,"hsmall")
-    CMO2 = cMO[:,occ2] 
-    #display(cMO[:,6])
-    # Ec
-    @tensoropt E = scalar(CMO2[μ,i]*(hsmall[μ,ν]+fockClosed[μ,ν])*CMO2[ν,i])
-    #display(hsmall)
-    #display(fockClosed)
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  hsmall = load(EC,"hsmall")
+  CMO2 = cMO[:,occ2] 
+  #display(cMO[:,6])
+  # Ec
+  @tensoropt E = scalar(CMO2[μ,i]*(hsmall[μ,ν]+fockClosed[μ,ν])*CMO2[ν,i])
+  #display(hsmall)
+  #display(fockClosed)
 
-    #println("E ", E)
+  #println("E ", E)
 
-    # FcD
-    CMOa = cMO[:,occ1o] 
-    @tensoropt fockClosed_MO[t,u] := fockClosed[μ,ν] * CMOa[μ,t] *CMOa[ν,u]
+  # FcD
+  CMOa = cMO[:,occ1o] 
+  @tensoropt fockClosed_MO[t,u] := fockClosed[μ,ν] * CMOa[μ,t] *CMOa[ν,u]
 
-    #display(fockClosed_MO)
-    E += sum(fockClosed_MO .* D1)
+  #display(fockClosed_MO)
+  E += sum(fockClosed_MO .* D1)
 
-    pqL = load(EC,"munuL")
-    @tensoropt tuL[t,u,L] := pqL[p,q,L] * CMOa[p,t] * CMOa[q,u]
-    @tensoropt tuvw[t,u,v,w] := tuL[t,u,L] * tuL[v,w,L]
+  pqL = load(EC,"munuL")
+  @tensoropt tuL[t,u,L] := pqL[p,q,L] * CMOa[p,t] * CMOa[q,u]
+  @tensoropt tuvw[t,u,v,w] := tuL[t,u,L] * tuL[v,w,L]
 
-    E += 0.5 * sum(D2 .* tuvw)
-    #=
-    # calculate the H (except 2e integrals) energy
-    @tensoropt E_H = scalar((2 * CMO2[μ,i] * CMO2[ν,i] + CMOa[μ, t] * CMOa[ν, t]) * hsmall[μ,ν])
+  E += 0.5 * sum(D2 .* tuvw)
+  # #=
+  # calculate the H (except 2e integrals) energy
+  # @tensoropt E_H = scalar((2 * CMO2[μ,i] * CMO2[ν,i] + CMOa[μ, t] * CMOa[ν, t]) * hsmall[μ,ν])
 
-    @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO2[q,j]
-    @tensoropt L[L] := pjL[p,j,L] * CMO2[p,j]
-    @tensoropt H2[p,q] := - pjL[p,j,L]*pjL[q,j,L]
-    @tensoropt H2[p,q] += 2.0*L[L]*pqL[p,q,L]
-    @tensoropt E_H2 = scalar((CMO2[μ,i] * CMO2[ν,i] + CMOa[μ, t] * CMOa[ν, t]) * H2[μ,ν])
+  # @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO2[q,j]
+  # @tensoropt L[L] := pjL[p,j,L] * CMO2[p,j]
+  # @tensoropt H2[p,q] := - pjL[p,j,L]*pjL[q,j,L]
+  # @tensoropt H2[p,q] += 2.0*L[L]*pqL[p,q,L]
+  # @tensoropt E_H2 = scalar((CMO2[μ,i] * CMO2[ν,i] + CMOa[μ, t] * CMOa[ν, t]) * H2[μ,ν])
 
 
-    @tensoropt E_α = scalar((CMO2[μ,i] * CMO2[ν,i] + CMOa[μ, t] * CMOa[ν, t]) * hsmall[μ,ν]) 
-    @tensoropt puL[μ,t,L] := pqL[μ,ν,L] * CMOa[ν,t]
+  # @tensoropt E_α = scalar((CMO2[μ,i] * CMO2[ν,i] + CMOa[μ, t] * CMOa[ν, t]) * hsmall[μ,ν]) 
+  # @tensoropt puL[μ,t,L] := pqL[μ,ν,L] * CMOa[ν,t]
 
-    @tensoropt E_β = scalar((CMO2[μ,i] * CMO2[ν,i]) * hsmall[μ,ν]) 
+  # @tensoropt E_β = scalar((CMO2[μ,i] * CMO2[ν,i]) * hsmall[μ,ν]) 
 
-    #@tensoropt E_common = scalar(((2* L[L] + puL[μ,u,L] * CMOa[μ,u])*pqL[p,q,L] ) * (CMO2[p,i] * CMO2[q,i]))
+  # @tensoropt E_common = scalar(((2* L[L] + puL[μ,u,L] * CMOa[μ,u])*pqL[p,q,L] ) * (CMO2[p,i] * CMO2[q,i]))
 
-    @tensoropt E_common2 = scalar((L[L] + puL[μ,u,L] * CMOa[μ,u]) *pqL[p,q,L] * (CMO2[p,i] * CMO2[q,i]))
-    @tensoropt E_common2 = scalar(( pqL[μ,ν,L] * (CMOa[μ,t] * CMOa[ν,t] + CMO2[μ,j] * CMO2[ν,j])) *pqL[p,q,L] * (CMO2[p,i] * CMO2[q,i]))
-    @tensoropt fock_toDisplay[α1, allorb1, α2, allorb2] :=  pqL[μ,ν,L] *  CMO2[μ,α1] * CMO2[ν,α2] *pqL[p,q,L] * cMO[p, allorb1] * cMO[q, allorb2]
-    display(fock_toDisplay[:,1,:,1])
-    #println("E0", E)
-    #println("E_H1 ", E_H)
-    #println("E_H2 ", E_H2)
+  # @tensoropt E_common2 = scalar((L[L] + puL[μ,u,L] * CMOa[μ,u]) *pqL[p,q,L] * (CMO2[p,i] * CMO2[q,i]))
+  # @tensoropt E_common2 = scalar(( pqL[μ,ν,L] * (CMOa[μ,t] * CMOa[ν,t] + CMO2[μ,j] * CMO2[ν,j])) *pqL[p,q,L] * (CMO2[p,i] * CMO2[q,i]))
+  # @tensoropt fock_toDisplay[α1, allorb1, α2, allorb2] :=  pqL[μ,ν,L] *  CMO2[μ,α1] * CMO2[ν,α2] *pqL[p,q,L] * cMO[p, allorb1] * cMO[q, allorb2]
+  # # display(fock_toDisplay[:,1,:,1])
+  # println("E0", E)
+  # println("E_H1 ", E_H)
+  # println("E_H2 ", E_H2)
 
-    #println("E_α ", E_α)
-    #println("E_β ", E_β)
-    #println("E_common ", E_common)
-    println("E_common2 ", E_common2)
+  # println("E_α ", E_α)
+  # println("E_β ", E_β)
+  # println("E_common ", E_common)
+  # println("E_common2 ", E_common2)
 
 
-    @tensoropt E_α += scalar((-pjL[μ,j,L]*pjL[ν,j,L] - puL[μ,u,L] * puL[ν,u,L]) * (CMO2[μ,i] * CMO2[ν,i] + CMOa[μ,t] * CMOa[ν,t]))
-    @tensoropt E_α += scalar(((2.0*L[L] + puL[μ,u,L] * CMOa[μ,u])*pqL[p,q,L] ) * (CMO2[p,i] * CMO2[q,i] + CMOa[p, t] * CMOa[q, t]))
+  # @tensoropt E_α += scalar((-pjL[μ,j,L]*pjL[ν,j,L] - puL[μ,u,L] * puL[ν,u,L]) * (CMO2[μ,i] * CMO2[ν,i] + CMOa[μ,t] * CMOa[ν,t]))
+  # @tensoropt E_α += scalar(((2.0*L[L] + puL[μ,u,L] * CMOa[μ,u])*pqL[p,q,L] ) * (CMO2[p,i] * CMO2[q,i] + CMOa[p, t] * CMOa[q, t]))
 
-    @tensoropt E_β += scalar(((2.0*L[L] + puL[μ,u,L] * CMOa[μ,u])*pqL[p,q,L] ) * (CMO2[p,i] * CMO2[q,i]))
-    @tensoropt E_β += scalar((-pjL[μ,j,L]*pjL[ν,j,L]) * (CMO2[μ,i] * CMO2[ν,i]))
+  # @tensoropt E_β += scalar(((2.0*L[L] + puL[μ,u,L] * CMOa[μ,u])*pqL[p,q,L] ) * (CMO2[p,i] * CMO2[q,i]))
+  # @tensoropt E_β += scalar((-pjL[μ,j,L]*pjL[ν,j,L]) * (CMO2[μ,i] * CMO2[ν,i]))
 
-    =#
+  # =#
 
-    return E
+  return E
 end
 
 
 
 
 function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
-    Enuc = generate_integrals(ms, EC; save3idx=!direct)
-    cMO = guess_orb(ms,EC,guess)
-    D1, D2 = denMatCreate(EC)
-    fock, fockClosed = dffockCAS(EC,cMO,D1)
-    E0 = calc_realE(EC, fockClosed, D1, D2, cMO)
-    println("Enuc ", Enuc)
-    println(E0+Enuc)
-    #return
-    occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
-    occ1o = setdiff(EC.space['o'],occ2)
-    occv = setdiff(1:size(cMO,2), EC.space['o']) # to be modified
-    if size(occ1o,1) == 0
-        error("NO ACTIVE ORBITALS, PLEASE USE DFHF")
-    end
-    iteration_times = 1
-    g = [1]
-    E_former = E0
-    # calc g
-    while sum(g.^2) > 1e-6 && iteration_times < 200
-        println()
-        println("Iter ", iteration_times)
+  Enuc = generate_integrals(ms, EC; save3idx=!direct)
+  cMO = guess_orb(ms,EC,guess)
+  D1, D2 = denMatCreate(EC)
+  fock, fockClosed = dffockCAS(EC,cMO,D1)
+  E0 = calc_realE(EC, fockClosed, D1, D2, cMO)
+  println("Enuc ", Enuc)
+  println(E0+Enuc)
+  #return
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  occv = setdiff(1:size(cMO,2), EC.space['o']) # to be modified
+  if size(occ1o,1) == 0
+    error("NO ACTIVE ORBITALS, PLEASE USE DFHF")
+  end
+  iteration_times = 1
+  g = [1]
+  E_former = E0
+  trust = 0.4
+  λmax = 1000.0
+  λ = 500.0
+  while norm(g) > 1e-6 && iteration_times < 30
+    println()
+    println("Iter ", iteration_times)
 
-        fock, fockClosed = dffockCAS(EC,cMO,D1)
+    fock, fockClosed = dffockCAS(EC,cMO,D1)
 
-        A = dfACAS(EC,cMO,D1,D2,fock,fockClosed)
-        g = calc_g(A, EC)
+    # calc g
+    A = dfACAS(EC,cMO,D1,D2,fock,fockClosed)
+    g = calc_g(A, EC)
 
-        # calc h
-        h = calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
-        
-        λ = 10.0
-        maxit = 100
-        x = zeros(size(h,1))
-
-        for it=1:maxit
-            #println("  it ", it)
-            #println("    λ is ", λ)
-            # building working matrix W
-            W = zeros(size(h,1)+1, size(h,1)+1) # workng matrix
-            W[1, 2:size(h,1)+1] = g[:]
-            W[2:size(h,1)+1, 1] = g[:]
-            W[2:size(h,1)+1,2:size(h,1)+1] = h[:,:]./λ
-
-            #display("difference to judge the hermitian of W")
-            #display(sum((W-permutedims(W,[2,1])).^2))
-
-            # diagnolize W
-            vals, vecs = eigen(W)
-            x = vecs[2:size(h,1)+1, 1] .* (1/λ/vecs[1, 1])
-            #display(vals[1:5])
-            #display(vecs[:,1:5])
-
-            # norm is the square root of sum(x.^2) 0.3-0.7
-            if sum(x .^2)> 0.5
-                λ *= 1.1
-            elseif sum(x.^2)< 0.1
-                λ /= 1.5
-            else
-                break
-            end
-        end
-
-        println("square of the norm of x is ", sum(x.^2))
-        
-        # build U matrix (approximately unitary because of the anti-hermitian property of the R)
-        N = size(cMO,1)
-        R = zeros(N,N)
+    # calc h
+    h = calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
+    
+    maxit = 100
+    x = zeros(size(h,1))
+
+    λl = 1.0
+    λr = λmax
+    micro_converged = false
+    for it=1:maxit
+      # println("λl ", λl)
+      # println("λr ", λr)
+      # println("λ ", λ)
+      #println("  it ", it)
+      #println("    λ is ", λ)
+      # building working matrix W
+      W = zeros(size(h,1)+1, size(h,1)+1) # workng matrix
+      W[1, 2:size(h,1)+1] = g[:]
+      W[2:size(h,1)+1, 1] = g[:]
+      W[2:size(h,1)+1,2:size(h,1)+1] = h[:,:]./λ
+
+      #display("difference to judge the hermitian of W")
+      #display(sum((W-permutedims(W,[2,1])).^2))
+
+      # diagnolize W
+      vals, vecs = eigen(Hermitian(W))
+      x = vecs[2:end, 1] ./ (vecs[1, 1]*λ)
+      # display(vals[1:2])
+      # println("    the norm of x is ", norm(x))
+      #display(vecs[1:10,1:2])
+
+      # norm is the square root of sum(x.^2) 0.3-0.7
+      if sum(x .^2) > trust 
+        λl = λ
+      elseif sum(x .^2) < 0.8*trust
+        λr = λ
+      else
+        break
+        micro_converged = true
+      end
+      if λr ≈ λl
+        micro_converged = true
+        break
+      end
+      λ = (λl + λr) / 2
+    end
+    println("    λ is ", λ)
 
-        # build R_sub1 and R_sub2
-        R_sub1 = reshape(x, N-size(occ2,1), size(occ1o,1)+size(occ2,1))
-        #println(R_sub1[1,occ1o])
-        #R_sub1[occ1o,occ1o] = zeros(size(occ1o,1), size(occ1o,1))
-        R_sub2 = -1.0 .* transpose(R_sub1)
+    if !micro_converged
+      println("micro not converged")
+    end
+    println("square of the norm of x is ", sum(x.^2))
+    
+    # build U matrix (approximately unitary because of the anti-hermitian property of the R)
+    N = size(cMO,1)
+    R = zeros(N,N)
 
-        R[[occ1o;occv],[occ2;occ1o]] = R_sub1[:,:]
-        R[[occ2;occ1o],[occ1o;occv]] = R_sub2[:,:]
+    # build R_sub1 and R_sub2
+    R_sub1 = reshape(x, N-size(occ2,1), size(occ1o,1)+size(occ2,1))
+    #println(R_sub1[1,occ1o])
+    #R_sub1[occ1o,occ1o] = zeros(size(occ1o,1), size(occ1o,1))
+    R_sub2 = -1.0 .* transpose(R_sub1)
 
-        #display("difference to judge the anti-hermitian of R")
-        #display(sum((R+permutedims(R,[2,1])).^2))  
+    R[[occ1o;occv],[occ2;occ1o]] = R_sub1[:,:]
+    R[[occ2;occ1o],[occ1o;occv]] = R_sub2[:,:]
 
-        #display(R)
+    #display("difference to judge the anti-hermitian of R")
+    #display(sum((R+permutedims(R,[2,1])).^2))  
 
-        U = 1.0 * Matrix(I,N,N) + R
-        U = U + 1/2 .* R*R + 1/6 .* R*R*R #+ 1/48 .* R*R*R*R
+    #display(R)
 
-        println("the difference between U and a real unitary matrix is ", sum((U'*U-I).^2))
-        cMO = cMO*U
-        iteration_times += 1
+    U = 1.0 * Matrix(I,N,N) + R
+    U = U + 1/2 .* R*R + 1/6 .* R*R*R+ 1/24 .* R*R*R*R# + 1/120 .* R*R*R*R*R + 1/720 .* R*R*R*R*R*R + 1/5040 .* R*R*R*R*R*R*R 
 
-        println("the norm of g is ", norm(g))
+    # println("CSC: ")
+    # display(cMO' * S * cMO)
+    println("the difference between U and a real unitary matrix is ", sum((U'*U-I).^2))
+    prev_cMO = deepcopy(cMO)
+    cMO = cMO*U
+    println("the norm of g is ", norm(g))
+    # reorthogonalize cMO
+    sao = load(EC,"sao")
+    smo = cMO' * sao * cMO
+    cMO = cMO * Hermitian(smo)^(-1/2)
 
-        E = calc_realE(EC, fockClosed, D1, D2, cMO)
-        println("the real energy is ", E+Enuc)
+    # calc overlap of cMO
+    # println("CSC: ")
+    # display(cMO' * sao * cMO)
 
-        E_2o = sum(g .* x) + 0.5*(transpose(x) * h * x)
-        println("the energy difference the rotation should bring is ", E_2o)
-        println("the second order energy is ", E_former + E_2o + Enuc)
 
-        E_former = E
+    fock, fockClosed = dffockCAS(EC,cMO,D1)
+    E = calc_realE(EC, fockClosed, D1, D2, cMO)
+    println("the real energy is ", E+Enuc)
+
+    E_2o = sum(g .* x) + 0.5*(transpose(x) * h * x)
+    println("the energy difference the rotation should bring is ", E_2o)
+    println("the second order energy is ", E_former + E_2o + Enuc)
+
+    energy_diff = E - E_former
+    energy_quotient = energy_diff / E_2o
+    # modify the trust region
+    if energy_quotient < 0.0
+      trust = 0.7 * trust
+      # reject the step
+      cMO = prev_cMO
+      E = E_former
+      iteration_times -= 1
+      println("reject the step, the trust region is ", trust)
+      println("the energy is ", E_former + Enuc)
+    elseif energy_quotient < 0.25
+      trust = 0.7 * trust
+    elseif energy_quotient > 0.75
+      trust = 1.2 * trust
     end
+        
+
+    iteration_times += 1
+    E_former = E
+  end
 
 
 end

From 5bc202a5e8fe9ef31938943f1dd7d2115a156a08 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 31 Jul 2023 12:28:05 +0200
Subject: [PATCH 069/213] Use threads in dfdump, fix df_hf testjob

---
 src/dfdump.jl | 13 ++++++++-----
 src/dump.jl   |  6 +++---
 test/df_hf.jl |  2 +-
 3 files changed, 12 insertions(+), 9 deletions(-)

diff --git a/src/dfdump.jl b/src/dfdump.jl
index 7d57768..0d90fd8 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -34,9 +34,10 @@ function generate_integrals(EC::ECInfo, fdump::FDump, cMO)
   @assert fdump.triang # store only upper triangle
   # <pr|qs> = sum_L pqL[p,q,L] * pqL[r,s,L]
   fdump.int2 = zeros(size(cMO,1),size(cMO,1),(size(cMO,1)+1)*size(cMO,1)÷2)
-  for s = 1:size(pqL,1), q = 1:s # only upper triangle
-    I = uppertriangular(q,s)
-    @tensoropt fdump.int2[:,:,I][p,r] = pqL[:,q,:][p,L] * pqL[:,s,:][r,L]
+  Threads.@threads for s = 1:size(pqL,1)
+    q = 1:s # only upper triangle
+    Iq = uppertriangular_range(s)
+    @tensoropt fdump.int2[:,:,Iq][p,r,q] = pqL[:,q,:][p,q,L] * pqL[:,s,:][r,L]
   end
   fdump.int0 = nuclear_repulsion(EC.ms)
 end
@@ -47,8 +48,10 @@ function dfdump(EC::ECInfo, cMO, dumpfile = "FCIDUMP")
   nelec = guess_nelec(EC.ms)
   fdump = FDump(size(cMO,2), nelec)
   generate_integrals(EC, fdump, cMO)
-  println("writing fcidump $dumpfile")
-  write_fcidump(fdump, dumpfile, -1.0)  
+  if length(dumpfile) > 0
+    println("writing fcidump $dumpfile")
+    write_fcidump(fdump, dumpfile, -1.0)  
+  end
 end
 
 end
diff --git a/src/dump.jl b/src/dump.jl
index b35a939..faf0c4b 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -14,7 +14,7 @@ using Printf
 using ..ElemCo.MNPY
 
 export FDump, fd_exists, read_fcidump, write_fcidump, transform_fcidump
-export headvar, SpinCase, SCα, SCβ, SCαβ, integ1, integ2, uppertriangular
+export headvar, SpinCase, SCα, SCβ, SCαβ, integ1, integ2, uppertriangular, uppertriangular_range
 
 # optional variables which won't be written if =0
 const FDUMP_OPTIONAL=["IUHF", "ST", "III"]
@@ -207,11 +207,11 @@ function read_integrals!(fd::FDump, dir::AbstractString)
   fd.int0 = headvar(fd, "ENUC")
 end
 
-# return upper triangular index from two indices i1 <= i2
+""" return upper triangular index from two indices i1 <= i2 """
 function uppertriangular(i1,i2)
   return i1+i2*(i2-1)÷2
 end
-# return upper triangular index from three indices i1 <= i2 <= i3
+""" return upper triangular index from three indices i1 <= i2 <= i3 """
 function uppertriangular(i1,i2,i3)
   return i1+i2*(i2-1)÷2+(i3+1)*i3*(i3-1)÷6
 end
diff --git a/test/df_hf.jl b/test/df_hf.jl
index aea731f..6fd86a9 100644
--- a/test/df_hf.jl
+++ b/test/df_hf.jl
@@ -24,7 +24,7 @@ basis = Dict("ao"=>"cc-pVDZ",
 
 EC = ECInfo(ms=MSys(xyz,basis))
 
-setup(EC)
+setup!(EC)
 
 ϵ,cMO = dfhf(EC,direct=true)
 

From 040c812ccd95989424a9340dc17e6a282f1a1f49 Mon Sep 17 00:00:00 2001
From: fc wu <mes11@f0-18-98-19-e4-14.dhcp.mpi-stuttgart.mpg.de>
Date: Mon, 31 Jul 2023 18:35:08 +0200
Subject: [PATCH 070/213] better code style

---
 src/dfhf.jl    |   4 -
 src/dfmcscf.jl | 436 +++++++++++++++++++++----------------------------
 2 files changed, 188 insertions(+), 252 deletions(-)

diff --git a/src/dfhf.jl b/src/dfhf.jl
index 0b5942a..a94d6d1 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -115,10 +115,6 @@ function guess_sad(ms::MSys, EC::ECInfo)
   sao = load(EC,"sao")
   denao = smin2ao' * diagm(eldist) * smin2ao
   n,cMO = eigen(Hermitian(-denao),Hermitian(sao))
-
-  # sao = load(EC,"sao")
-  # display(cMO'* sao * cMO)
-  #display(n)
   return cMO
 end
 
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index bf8d11b..4fd5dfb 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -10,97 +10,96 @@ using ..ElemCo.DFHF
 export dfmcscf
 
 """
-calc density matrix of active electrons
-p,q,r,s => t,u,v,w (active orbitals)
-D1[p,q] = <E_pq> = <a†_p a_q>
-D2[p,q,r,s] = 1/2  <E_pq,rs + E_qp,rs>
-in which E_pq,rs = E_pq E_rs - δ_qr E_ps = a†_p a†_r a_s a_q
-
-return as a tuple: D1, D2
-
+calc density matrix of active electrons, 
+D1[t,u] = <E_tu> = <a†_t a_u>, 
+D2[t,u,v,w] = 1/2  <E_tu,vw + E_ut,vw>, 
+in which E_tu,vw = E_tu E_vw - δ_uv E_tw = a†_t a†_v a_w a_u, 
+return D1 and D2
 """
 function denMatCreate(EC::ECInfo)
   SP = EC.space
   nact = length(SP['o'])- length(SP['O']) # to be modified
   D1 = 1.0 * Matrix(I, nact, nact)
-  # D1 = zeros(nact, nact)
-  @tensoropt D2[p,q,r,s] := D1[p,q]*D1[r,s] - D1[p,s]*D1[r,q]
-  #display(D2)
-  #remove it
-  # D2[1,1,1,1] = 0
+  @tensoropt D2[t,u,v,w] := D1[t,u]*D1[v,w] - D1[t,w]*D1[v,u]
   return D1, D2
 end
 
 """
-calc fock matrix in Atomic basis
-p,q,r,s => μ,ν,σ,ρ
+read the μνL density fitting integral, 
+project to μjL and μuL with the coefficients cMO, 
+j -> doubly occupied orbital, u -> active orbital, 
+save in "mudL" and "muaL" in EC disk, 
+"""
+function projDenFitInt(EC::ECInfo, cMO)
+  μνL = load(EC,"munuL")
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  CMO2 = cMO[:,occ2]
+  CMOa = cMO[:,occ1o] # to be modified
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  @tensoropt μjL[μ,j,L] := μνL[μ,ν,L] * CMO2[ν,j]
+  save(EC,"mudL",μjL)
+  @tensoropt μuL[μ,u,L] := μνL[μ,ν,L] * CMOa[ν,u]
+  save(EC,"muaL",μuL)
+end
 
-return as matrix fock
-saving mudL and muaL, the first index is atomic orbital, the second is in order of molecular orbital
+"""
+calc fock matrix in atomic orbital basis (μ,ν,σ,ρ), 
+return matrix fock and fockClosed, 
+first index as atomic orbital, second as molecular orbital, 
 d -> doubly occupied orbital, a -> active orbital
-
 """
 function dffockCAS(EC,cMO,D1)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
-  occ1O = setdiff(EC.space['O'],occ2)
   CMO2 = cMO[:,occ2]
   CMOa = cMO[:,occ1o] # to be modified
-  pqL = load(EC,"munuL")
-  hsmall = load(EC,"hsmall")
-  @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO2[q,j]
-  save(EC,"mudL",pjL)
+  μνL = load(EC,"munuL")
+  μjL = load(EC,"mudL")
+  μuL = load(EC,"muaL")
 
-  @tensoropt L[L] := pjL[p,j,L] * CMO2[p,j]
-  @tensoropt fockClosed[p,q] := hsmall[p,q] - pjL[p,j,L]*pjL[q,j,L]
-  @tensoropt fockClosed[p,q] += 2.0*L[L]*pqL[p,q,L]
+  # fockClosed
+  hsmall = load(EC,"hsmall")
+  @tensoropt L[L] := μjL[μ,j,L] * CMO2[μ,j]
+  @tensoropt fockClosed[μ,ν] := hsmall[μ,ν] - μjL[μ,j,L]*μjL[ν,j,L]
+  @tensoropt fockClosed[μ,ν] += 2.0*L[L]*μνL[μ,ν,L]
 
+  # fock
   fock =  deepcopy(fockClosed)
-  @tensoropt puL[p,u,L] := pqL[p,q,L] * CMOa[q,u]
-
-  save(EC,"muaL",puL)
-  @tensoropt puLD[p,t,L] := puL[p,u,L] * D1[t,u]
-  @tensoropt fock[p,q] -= 0.5 * puLD[p,t,L] * puL[q,t,L]
-  @tensoropt LD[L] := puLD[r,t,L] * CMOa[r,t]
-  @tensoropt fock[p,q] += LD[L] * pqL[p,q,L]
+  @tensoropt μuLD[μ,t,L] := μuL[μ,u,L] * D1[t,u]
+  @tensoropt fock[μ,ν] -= 0.5 * μuLD[μ,t,L] * μuL[ν,t,L]
+  @tensoropt LD[L] := μuLD[μ,t,L] * CMOa[μ,t]
+  @tensoropt fock[μ,ν] += LD[L] * μνL[μ,ν,L]
 
   return fock, fockClosed
 end
 
 """
-calc the A matrix in molecular basis p,q,r,s
-
-return as matrix A
-
+calc the A matrix in molecular basis p,q,r,s, 
+return matrix A
 """
 function dfACAS(EC,cMO,D1,D2,fock,fockClosed)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
-  occ1O = setdiff(EC.space['O'],occ2)
   CMO2 = cMO[:,occ2]
   CMOa = cMO[:,occ1o] # to be modified
-  #pqL = load(EC,"munuL")
-  puL = load(EC,"muaL")
-  #fock = dffockCAS(EC,cMO,D1)
+  μuL = load(EC,"muaL")
+  # Apj
   @tensoropt Apj[p,j] := 2 * (fock[μ,ν] * CMO2[ν,j]) * cMO[μ,p]
-  
+  # Apu
   @tensoropt Apu[p,u] := ((fockClosed[μ,ν] * CMOa[ν,v]) * cMO[μ,p]) * D1[v,u]
-  #@tensoropt intermediate[p,u] := (((puL[ν,v,L] * CMOa[ν,w]) * D2[t,u,v,w]) * puL[μ,t,L]) * cMO[μ,p]
-  # here the length of u might equal 0, in that case the using of '@tensoropt ...+=...' should be careful 
-  #Apu += intermediate
-  @tensoropt Apu[p,u] += (((puL[ν,v,L] * CMOa[ν,w]) * D2[t,u,v,w]) * puL[μ,t,L]) * cMO[μ,p]
-
+  @tensoropt Apu[p,u] += (((μuL[ν,v,L] * CMOa[ν,w]) * D2[t,u,v,w]) * μuL[μ,t,L]) * cMO[μ,p]
   A = zeros((size(cMO,2),size(cMO,2)))
-  A[:,occ2] = Apj[:,:]
-  A[:,occ1o] = Apu[:,:] # to be modified
+  A[:,occ2] = Apj
+  A[:,occ1o] = Apu # to be modified
   return A
 end
 
 """
-to return the g with A given
-first index r refer to open orbitals reordered in [occ1o;occv]
-second index k refers to occupied orbitals reordered in [occ2;occ1o]
-
+to return the g as a vector with A given, 
+first index r as active and virtual orbitals reordered with [occ1o;occv], 
+second index k as occupied orbitals reordered with [occ2;occ1o]
 """
 function calc_g(A, EC)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
@@ -113,64 +112,54 @@ function calc_g(A, EC)
 end
 
 """
-to return the h with A given
-first index r,s refer to open orbitals reordered in [occ1o;occv]
+return h
+first index r,s refer to open orbitals reordered in [occ1o;occv], 
 second index k,l refers to occupied orbitals reordered in [occ2;occ1o]
-
 """
 function calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
   occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
-  occ1O = setdiff(EC.space['O'],occ2)
-  CMO2 = cMO[:,occ2]
-  CMOa = cMO[:,occ1o] # to be modified
+  μνL = load(EC,"munuL")
+  μjL = load(EC,"mudL")
+  μuL = load(EC,"muaL")
 
   # Gij
-  μjL = load(EC,"mudL")
   @tensoropt pjL[p,j,L] := μjL[μ,j,L] * cMO[μ,p] # to transfer the first index from atomic basis to molecular basis
   @tensoropt Gij[r,s,i,j] := 8 * pjL[r,i,L] * pjL[s,j,L]
   @tensoropt Gij[r,s,i,j] -= 2 * pjL[s,i,L] * pjL[r,j,L]
-
-  μνL = load(EC,"munuL")
   ijL = pjL[occ2,:,:]
   @tensoropt pqL[p,q,L] := μνL[μ,ν,L] * cMO[μ,p] * cMO[ν,q]
   @tensoropt Gij[r,s,i,j] -= 2 * ijL[i,j,L] * pqL[r,s,L]
-
   Iij = 1.0 * Matrix(I, length(occ2), length(occ2))
   @tensoropt Gij[r,s,i,j] += 2 * fock[μ,ν] * cMO[μ,r] * cMO[ν,s] * Iij[i,j] # lower cost?
 
   # Gtj
-  μuL = load(EC,"muaL")
   @tensoropt puL[p,u,L] := μuL[μ,u,L] * cMO[μ,p] #transfer from atomic basis to molecular basis
   @tensoropt testStuff[r,s,v,j] := puL[r,v,L] * pjL[s,j,L]
-
-
   @tensoropt multiplier[r,s,v,j] := 4 * puL[r,v,L] * pjL[s,j,L]
-
   @tensoropt multiplier[r,s,v,j] -= puL[s,v,L] * pjL[r,j,L]
   tjL = pjL[occ1o,:,:]
   @tensoropt multiplier[r,s,v,j] -= pqL[r,s,L] * tjL[v,j,L]
   @tensoropt Gtj[r,s,t,j] := multiplier[r,s,v,j] * D1[t,v]
   
-  # Gjt 
-  @tensoropt Gjt[r,s,j,t] := Gtj[s,r,t,j] # can we skip this step?
-  
   # Gtu 
   @tensoropt Gtu[r,s,t,u] := fockClosed[μ,ν] * cMO[μ,r] * cMO[ν,s] * D1[t,u]
   tuL = pqL[occ1o, occ1o, :]
   @tensoropt Gtu[r,s,t,u] += pqL[r,s,L] * (tuL[v,w,L] * D2[t,u,v,w])
   @tensoropt Gtu[r,s,t,u] += 2 * (puL[r,v,L] * puL[s,w,L]) * D2[t,v,u,w]
 
-  # combine G
-  n_AO = size(cMO,2)
+  # G
+  n_AO = size(cMO,1)
   G = zeros((n_AO,n_AO,n_AO,n_AO))
-  G[:,:,occ2,occ2] = Gij[:,:,:,:]
-  G[:,:,occ1o,occ2] = Gtj[:,:,:,:]
-  G[:,:,occ2,occ1o] = Gjt[:,:,:,:]
-  G[:,:,occ1o,occ1o] = Gtu[:,:,:,:]
-
-  # calc h
+  G[:,:,occ2,occ2] = Gij
+  G[:,:,occ1o,occ2] = Gtj
+  G[:,:,occ2,occ1o] = permutedims(Gtj, [2,1,4,3])
+  G[:,:,occ1o,occ1o] = Gtu
+
+  # calc h with G
+  # matters can be saved here
+  # 4 * O(N^4)
   I_kl = 1.0 * Matrix(I, n_AO, n_AO)
   @tensoropt h[r,k,s,l] := 2 * G[r,s,k,l] - I_kl[k,l] * (A[r,s] + A[s,r])
   @tensoropt h[r,k,s,l] += 2 * G[k,l,r,s] - I_kl[r,s] * (A[k,l] + A[l,k])
@@ -180,233 +169,184 @@ function calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
   d = size(h_rk_sl,1) * size(h_rk_sl,2)
   h_rk_sl = reshape(h_rk_sl, d, d)
 
-  save(EC,"h_rk_sl",h_rk_sl)
+  #save(EC,"h_rk_sl",h_rk_sl)
   return h_rk_sl
 end
 
+"""
+return the electronic energy with the given density matrices and (updated) cMO
+formular to be added here
+
+"""
 function calc_realE(EC, fockClosed, D1, D2, cMO)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
-  occ1o = setdiff(EC.space['o'],occ2)
+  occ1o = setdiff(EC.space['o'],occ2) # to be modified
   hsmall = load(EC,"hsmall")
   CMO2 = cMO[:,occ2] 
-  #display(cMO[:,6])
-  # Ec
-  @tensoropt E = scalar(CMO2[μ,i]*(hsmall[μ,ν]+fockClosed[μ,ν])*CMO2[ν,i])
-  #display(hsmall)
-  #display(fockClosed)
-
-  #println("E ", E)
-
-  # FcD
   CMOa = cMO[:,occ1o] 
+  μνL = load(EC,"munuL")
+  @tensoropt E = scalar(CMO2[μ,i]*(hsmall[μ,ν]+fockClosed[μ,ν])*CMO2[ν,i])
   @tensoropt fockClosed_MO[t,u] := fockClosed[μ,ν] * CMOa[μ,t] *CMOa[ν,u]
-
-  #display(fockClosed_MO)
   E += sum(fockClosed_MO .* D1)
-
-  pqL = load(EC,"munuL")
-  @tensoropt tuL[t,u,L] := pqL[p,q,L] * CMOa[p,t] * CMOa[q,u]
+  @tensoropt tuL[t,u,L] := μνL[p,q,L] * CMOa[p,t] * CMOa[q,u]
   @tensoropt tuvw[t,u,v,w] := tuL[t,u,L] * tuL[v,w,L]
-
   E += 0.5 * sum(D2 .* tuvw)
-  # #=
-  # calculate the H (except 2e integrals) energy
-  # @tensoropt E_H = scalar((2 * CMO2[μ,i] * CMO2[ν,i] + CMOa[μ, t] * CMOa[ν, t]) * hsmall[μ,ν])
-
-  # @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO2[q,j]
-  # @tensoropt L[L] := pjL[p,j,L] * CMO2[p,j]
-  # @tensoropt H2[p,q] := - pjL[p,j,L]*pjL[q,j,L]
-  # @tensoropt H2[p,q] += 2.0*L[L]*pqL[p,q,L]
-  # @tensoropt E_H2 = scalar((CMO2[μ,i] * CMO2[ν,i] + CMOa[μ, t] * CMOa[ν, t]) * H2[μ,ν])
-
-
-  # @tensoropt E_α = scalar((CMO2[μ,i] * CMO2[ν,i] + CMOa[μ, t] * CMOa[ν, t]) * hsmall[μ,ν]) 
-  # @tensoropt puL[μ,t,L] := pqL[μ,ν,L] * CMOa[ν,t]
-
-  # @tensoropt E_β = scalar((CMO2[μ,i] * CMO2[ν,i]) * hsmall[μ,ν]) 
-
-  # @tensoropt E_common = scalar(((2* L[L] + puL[μ,u,L] * CMOa[μ,u])*pqL[p,q,L] ) * (CMO2[p,i] * CMO2[q,i]))
-
-  # @tensoropt E_common2 = scalar((L[L] + puL[μ,u,L] * CMOa[μ,u]) *pqL[p,q,L] * (CMO2[p,i] * CMO2[q,i]))
-  # @tensoropt E_common2 = scalar(( pqL[μ,ν,L] * (CMOa[μ,t] * CMOa[ν,t] + CMO2[μ,j] * CMO2[ν,j])) *pqL[p,q,L] * (CMO2[p,i] * CMO2[q,i]))
-  # @tensoropt fock_toDisplay[α1, allorb1, α2, allorb2] :=  pqL[μ,ν,L] *  CMO2[μ,α1] * CMO2[ν,α2] *pqL[p,q,L] * cMO[p, allorb1] * cMO[q, allorb2]
-  # # display(fock_toDisplay[:,1,:,1])
-  # println("E0", E)
-  # println("E_H1 ", E_H)
-  # println("E_H2 ", E_H2)
-
-  # println("E_α ", E_α)
-  # println("E_β ", E_β)
-  # println("E_common ", E_common)
-  # println("E_common2 ", E_common2)
-
-
-  # @tensoropt E_α += scalar((-pjL[μ,j,L]*pjL[ν,j,L] - puL[μ,u,L] * puL[ν,u,L]) * (CMO2[μ,i] * CMO2[ν,i] + CMOa[μ,t] * CMOa[ν,t]))
-  # @tensoropt E_α += scalar(((2.0*L[L] + puL[μ,u,L] * CMOa[μ,u])*pqL[p,q,L] ) * (CMO2[p,i] * CMO2[q,i] + CMOa[p, t] * CMOa[q, t]))
-
-  # @tensoropt E_β += scalar(((2.0*L[L] + puL[μ,u,L] * CMOa[μ,u])*pqL[p,q,L] ) * (CMO2[p,i] * CMO2[q,i]))
-  # @tensoropt E_β += scalar((-pjL[μ,j,L]*pjL[ν,j,L]) * (CMO2[μ,i] * CMO2[ν,i]))
-
-  # =#
-
   return E
 end
 
+"""
+find a λ to fit x in trust region,
+return λ and x
+"""
+function λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::Matrix, g::Vector)
+  x = zeros(size(h,1))
+  λl = 1.0
+  λr = λmax
+  micro_converged = false
+  # λ tuning loop (micro loop)
+  for it=1:maxit
+    # calc x
+    W = zeros(size(h,1)+1, size(h,1)+1) # workng matrix W
+    W[1, 2:size(h,1)+1] = g[:]
+    W[2:size(h,1)+1, 1] = g[:]
+    W[2:size(h,1)+1,2:size(h,1)+1] = h[:,:]./λ
+    vals, vecs = eigen(Hermitian(W))
+    x = vecs[2:end, 1] ./ (vecs[1,1]*λ)
+    # check if square of norm of x in trust region (0.8*trust ~ trust)
+    if sum(x .^2) > trust 
+      λl = λ
+    elseif sum(x .^2) < 0.8*trust
+      λr = λ
+    else
+      break
+      micro_converged = true
+    end
+    if λr ≈ λl
+      micro_converged = true
+      break
+    end
+    λ = (λl + λr) / 2
+  end
+  println("λ: ", λ)
+  if !micro_converged
+    println("micro NOT converged")
+  end
+  return λ, x
+end
 
+"""
+calc U matrix (approximately unitary because of the anti-hermitian property of the R)
+"""
+function calc_U(EC, N_MO::Integer, x::Vector)
+  occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
+  occ1o = setdiff(EC.space['o'],occ2)
+  occv = setdiff(1:N_MO, EC.space['o']) # to be modified
+  R = zeros(N_MO,N_MO)
+  R_sub = reshape(x, N_MO-size(occ2,1), size(occ1o,1)+size(occ2,1))
+  R[[occ1o;occv],[occ2;occ1o]] = R_sub
+  R[[occ2;occ1o],[occ1o;occv]] = -1.0 .* transpose(R_sub)
+  U = 1.0 * Matrix(I,N_MO,N_MO) + R
+  U = U + 1/2 .* R*R + 1/6 .* R*R*R 
+  return U
+end
 
+function checkE_modifyTrust(E, E_former, E_2o, trust)
+  energy_diff = E - E_former
+  energy_quotient = energy_diff / E_2o
+  # modify the trust region
+  reject = false
+  if energy_quotient < 0.0
+    trust = 0.7 * trust
+    reject = true
+    println("REJECT the update of coefficients, new trust value: ", trust)
+  elseif energy_quotient < 0.25
+    trust = 0.7 * trust
+  elseif energy_quotient > 0.75
+    trust = 1.2 * trust
+  end
+  return reject, trust
+end
 
 function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
+  # constant system parameter 
   Enuc = generate_integrals(ms, EC; save3idx=!direct)
-  cMO = guess_orb(ms,EC,guess)
-  D1, D2 = denMatCreate(EC)
-  fock, fockClosed = dffockCAS(EC,cMO,D1)
-  E0 = calc_realE(EC, fockClosed, D1, D2, cMO)
-  println("Enuc ", Enuc)
-  println(E0+Enuc)
-  #return
+  sao = load(EC,"sao")
+  N = size(sao,2) # number of atomic orbitals
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
-  occv = setdiff(1:size(cMO,2), EC.space['o']) # to be modified
   if size(occ1o,1) == 0
     error("NO ACTIVE ORBITALS, PLEASE USE DFHF")
   end
+
+  # cMO and density matrices initialization
+  cMO = guess_orb(ms,EC,guess)
+  D1, D2 = denMatCreate(EC)
+
+  # calc initial energy
+  projDenFitInt(EC, cMO)
+  fock, fockClosed = dffockCAS(EC,cMO,D1)
+  E0 = calc_realE(EC, fockClosed, D1, D2, cMO)
+  println("Enuc ", Enuc)
+  println("Initial energy: ", E0+Enuc)
+
+  # macro loop parameters
   iteration_times = 1
   g = [1]
   E_former = E0
   trust = 0.4
-  λmax = 1000.0
   λ = 500.0
+
+  # macro loop, g and h updated
   while norm(g) > 1e-6 && iteration_times < 30
     println()
     println("Iter ", iteration_times)
 
+    # calc g and h with updated cMO
+    projDenFitInt(EC, cMO)
     fock, fockClosed = dffockCAS(EC,cMO,D1)
-
-    # calc g
     A = dfACAS(EC,cMO,D1,D2,fock,fockClosed)
     g = calc_g(A, EC)
-
-    # calc h
     h = calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
+    println("norm of g: ", norm(g))
     
+    # λ tuning loop (micro loop)
+    λmax = 1000.0
     maxit = 100
-    x = zeros(size(h,1))
-
-    λl = 1.0
-    λr = λmax
-    micro_converged = false
-    for it=1:maxit
-      # println("λl ", λl)
-      # println("λr ", λr)
-      # println("λ ", λ)
-      #println("  it ", it)
-      #println("    λ is ", λ)
-      # building working matrix W
-      W = zeros(size(h,1)+1, size(h,1)+1) # workng matrix
-      W[1, 2:size(h,1)+1] = g[:]
-      W[2:size(h,1)+1, 1] = g[:]
-      W[2:size(h,1)+1,2:size(h,1)+1] = h[:,:]./λ
-
-      #display("difference to judge the hermitian of W")
-      #display(sum((W-permutedims(W,[2,1])).^2))
-
-      # diagnolize W
-      vals, vecs = eigen(Hermitian(W))
-      x = vecs[2:end, 1] ./ (vecs[1, 1]*λ)
-      # display(vals[1:2])
-      # println("    the norm of x is ", norm(x))
-      #display(vecs[1:10,1:2])
-
-      # norm is the square root of sum(x.^2) 0.3-0.7
-      if sum(x .^2) > trust 
-        λl = λ
-      elseif sum(x .^2) < 0.8*trust
-        λr = λ
-      else
-        break
-        micro_converged = true
-      end
-      if λr ≈ λl
-        micro_converged = true
-        break
-      end
-      λ = (λl + λr) / 2
-    end
-    println("    λ is ", λ)
+    λ, x = λTuning(trust, maxit, λmax, λ, h, g)
+    println("square of the norm of x: ", sum(x.^2))
 
-    if !micro_converged
-      println("micro not converged")
-    end
-    println("square of the norm of x is ", sum(x.^2))
+    # calc 2nd order perturbation energy
+    E_2o = sum(g .* x) + 0.5*(transpose(x) * h * x)
+    println("2nd order perturbation energy difference: ", E_2o)
     
-    # build U matrix (approximately unitary because of the anti-hermitian property of the R)
-    N = size(cMO,1)
-    R = zeros(N,N)
-
-    # build R_sub1 and R_sub2
-    R_sub1 = reshape(x, N-size(occ2,1), size(occ1o,1)+size(occ2,1))
-    #println(R_sub1[1,occ1o])
-    #R_sub1[occ1o,occ1o] = zeros(size(occ1o,1), size(occ1o,1))
-    R_sub2 = -1.0 .* transpose(R_sub1)
-
-    R[[occ1o;occv],[occ2;occ1o]] = R_sub1[:,:]
-    R[[occ2;occ1o],[occ1o;occv]] = R_sub2[:,:]
-
-    #display("difference to judge the anti-hermitian of R")
-    #display(sum((R+permutedims(R,[2,1])).^2))  
+    # calc rotation matrix U
+    U = calc_U(EC, N, x)
+    println("difference between U and a real unitary matrix: ", sum((U'*U-I).^2))
 
-    #display(R)
-
-    U = 1.0 * Matrix(I,N,N) + R
-    U = U + 1/2 .* R*R + 1/6 .* R*R*R+ 1/24 .* R*R*R*R# + 1/120 .* R*R*R*R*R + 1/720 .* R*R*R*R*R*R + 1/5040 .* R*R*R*R*R*R*R 
-
-    # println("CSC: ")
-    # display(cMO' * S * cMO)
-    println("the difference between U and a real unitary matrix is ", sum((U'*U-I).^2))
+    # update cMO with U
     prev_cMO = deepcopy(cMO)
     cMO = cMO*U
-    println("the norm of g is ", norm(g))
-    # reorthogonalize cMO
-    sao = load(EC,"sao")
-    smo = cMO' * sao * cMO
-    cMO = cMO * Hermitian(smo)^(-1/2)
-
-    # calc overlap of cMO
-    # println("CSC: ")
-    # display(cMO' * sao * cMO)
 
+    # reorthogonalize molecular orbitals
+    smo = cMO' * sao * cMO
+    cMO = cMO * Hermitian(smo)^(-1/2) 
 
+    # calc energy E with updated cMO
+    projDenFitInt(EC, cMO)
     fock, fockClosed = dffockCAS(EC,cMO,D1)
     E = calc_realE(EC, fockClosed, D1, D2, cMO)
-    println("the real energy is ", E+Enuc)
+    println("energy: ", E+Enuc)
 
-    E_2o = sum(g .* x) + 0.5*(transpose(x) * h * x)
-    println("the energy difference the rotation should bring is ", E_2o)
-    println("the second order energy is ", E_former + E_2o + Enuc)
-
-    energy_diff = E - E_former
-    energy_quotient = energy_diff / E_2o
-    # modify the trust region
-    if energy_quotient < 0.0
-      trust = 0.7 * trust
-      # reject the step
+    # check if reject the update and tune trust
+    reject, trust = checkE_modifyTrust(E, E_former, E_2o, trust)
+    if reject
       cMO = prev_cMO
       E = E_former
       iteration_times -= 1
-      println("reject the step, the trust region is ", trust)
-      println("the energy is ", E_former + Enuc)
-    elseif energy_quotient < 0.25
-      trust = 0.7 * trust
-    elseif energy_quotient > 0.75
-      trust = 1.2 * trust
     end
-        
 
     iteration_times += 1
     E_former = E
   end
-
-
 end
-
 end #module

From b5e39cca1d66e8ac26f8b2be20154aba9d0c48f1 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Tue, 1 Aug 2023 10:20:24 +0200
Subject: [PATCH 071/213] Update logo (new logo: files/coil.png)

logo can be generated by src/logo.jl
---
 README.md                      |   4 +-
 files/coil.png                 | Bin 0 -> 51939 bytes
 e-coil.png => files/e-coil.png | Bin
 src/logo.jl                    |  84 +++++++++++++++++++++++++++++++++
 4 files changed, 86 insertions(+), 2 deletions(-)
 create mode 100644 files/coil.png
 rename e-coil.png => files/e-coil.png (100%)
 create mode 100644 src/logo.jl

diff --git a/README.md b/README.md
index a39dccb..b67ceed 100644
--- a/README.md
+++ b/README.md
@@ -1,4 +1,4 @@
-# ElemCo.jl <img style="float: right;" src="e-coil.png"> <br/><br/>
+# ElemCo.jl <img style="float: right;" src="files/coil.png" height=74> <br/><br/>
 
 Julia implementation of various electron-correlation methods (main focus on coupled cluster) 
 using fcidump/npy interface.  
@@ -7,7 +7,7 @@ using fcidump/npy interface.
 
 Requirements: julia (>1.8)
 
-Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, ArgParse, Parameters, IterativeSolvers, MKL(optional)
+Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, ArgParse, Parameters, IterativeSolvers, GaussianBasis, MKL(optional)
 
 ## Usage
 
diff --git a/files/coil.png b/files/coil.png
new file mode 100644
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GIT binary patch
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literal 0
HcmV?d00001

diff --git a/e-coil.png b/files/e-coil.png
similarity index 100%
rename from e-coil.png
rename to files/e-coil.png
diff --git a/src/logo.jl b/src/logo.jl
new file mode 100644
index 0000000..de2fc83
--- /dev/null
+++ b/src/logo.jl
@@ -0,0 +1,84 @@
+using Plots
+"""
+  This is a logo generator.
+  A coil in form of a letter m
+"""
+function generate_logo1()
+  println("Generating logo...")
+  t = 0.3:0.25:6π-0.5
+  d=20
+  fx(x) = sin(x)*d/(x+d)
+  fy(x) = cos(x)*d/(x+d)
+  fz(x) = x/(6π)*30/(x+30) - 0.5
+  fms(x) = (3.0 +3*x/(6π))*(3+sin(x+π))/3
+  x = reverse(fx.(t))
+  y = reverse(fy.(t))
+  z = reverse(fz.(t))
+  ms = fms.(t)
+  # plot(x, z, y, aspect_ratio=:equal,camera=(65,20), xlims=(-1, 1), zlims=(-1, 1), ylims=(-0.5, 0.5))
+  scatter(x, z, y, aspect_ratio=:equal,camera=(70,20), xlim=(-1, 1), zlim=(-1, 1), ylim=(-0.5, 0.5), showaxis=false, ticks=false, linewidth=1, legend=false, markerstrokecolor=:steelblue, markersize=ms)
+  png("coil.png")
+end
+
+function generate_logo2()
+  println("Generating logo...")
+  t = 0.3:0.27:6π-0.0
+  d=20
+  fx(x) = sin(x)*d/(x+d)
+  fy(x) = cos(x)*d/(x+d)
+  fz(x) = x/(6π)*30/(x+30) - 0.5
+  fms(x) = (3.0 +3*x/(6π))*(3+sin(x+π))/3
+  x = reverse(fx.(t))
+  y = reverse(fy.(t))
+  z = reverse(fz.(t))
+  ms = fms.(t)
+  # plot(x, z, y, aspect_ratio=:equal,camera=(65,20), xlims=(-1, 1), zlims=(-1, 1), ylims=(-0.5, 0.5))
+  scatter(x, z, y, aspect_ratio=:equal,camera=(73,0), xlim=(-1, 1), zlim=(-1, 1), ylim=(-0.5, 0.5), showaxis=false, ticks=false, linewidth=1, legend=false, markerstrokecolor=:steelblue, markersize=ms)
+  png("coil.png")
+end
+
+function generate_logo3()
+  println("Generating logo...")
+  t = 0.3:0.27:6π-0.0
+  d=20
+  fx(x) = sin(x)*d/(x+d)
+  fy(x) = cos(x)*d/(x+d)
+  fz(x) = x/(6π)*30/(x+30) - 0.5
+  fms(x) = (3.0 +3*x/(6π))*(3+sin(x+π))/3
+  x = reverse(fx.(t))
+  y = reverse(fy.(t))
+  z = reverse(fz.(t))
+  ms = fms.(t)
+  # plot(x, z, y, aspect_ratio=:equal,camera=(65,20), xlims=(-1, 1), zlims=(-1, 1), ylims=(-0.5, 0.5))
+  scatter(x, z, y, aspect_ratio=:equal,camera=(180,0), xlim=(-1, 1), zlim=(-1, 1), ylim=(-0.5, 0.5), showaxis=false, ticks=false, linewidth=1, legend=false, markerstrokecolor=:steelblue, markersize=ms)
+  png("coil.png")
+end
+
+function generate_logo4()
+  println("Generating logo...")
+  last = 6π
+  d=9
+  t = -0.5:0.25:last+1.0
+  fx(x) = sin(x-π/2)*d/(x+d)
+  fy(x) = cos(x-π/2)*d/(x+d)
+  fz(x) = x/(6π)*30/(x+30) - 0.4
+  fms(x) = 1.6(3.0 +3*x/(last))*(3+sin(x+π/2))/3
+  # x = (fx.(t))
+  # y = (fy.(t))
+  # z = (fz.(t))
+  # ms = reverse(fms.(t))
+  x = reverse(fx.(t))
+  y = reverse(fy.(t))
+  z = reverse(fz.(t))
+  ms = (fms.(t))
+  # plot(x, z, y, aspect_ratio=:equal,camera=(65,20), xlims=(-1, 1), zlims=(-1, 1), ylims=(-0.5, 0.5))
+  scatter(x, z, y, aspect_ratio=:equal,camera=(110,0),size=(1200,800), xlim=(-1.0, 1), zlim=(-1.0, 1), ylim=(-0.6, 0.5), showaxis=false, ticks=false, linewidth=1, legend=false, markerstrokecolor=:steelblue, markersize=ms)
+  # gui()
+  # readline()
+  png("coil.png")
+end
+
+# generate_logo1()
+# generate_logo2()
+# generate_logo3()
+generate_logo4()
\ No newline at end of file

From c1bc34199ef58f16893d89a25a613702d460a226 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <thomas.schraivogel1@gmail.com>
Date: Tue, 1 Aug 2023 16:52:33 +0200
Subject: [PATCH 072/213] Fixes #30

---
 Project.toml    |  1 +
 src/bohf.jl     |  4 ++--
 src/cc.jl       | 52 ++++++++++++++++++++++++-------------------------
 src/cc_tests.jl |  4 ++--
 src/dfhf.jl     |  2 +-
 5 files changed, 32 insertions(+), 31 deletions(-)

diff --git a/Project.toml b/Project.toml
index 360f581..351fa68 100644
--- a/Project.toml
+++ b/Project.toml
@@ -17,6 +17,7 @@ TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
 
 [compat]
 julia = "1.8.5"
+TensorOperations = ">=3.2.5"
 
 [extras]
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
diff --git a/src/bohf.jl b/src/bohf.jl
index 9384315..7141d5b 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -33,7 +33,7 @@ function bohf(EC::ECInfo)
     fock = gen_fock(EC,cMOl,cMOr)
     den = gen_density_matrix(EC, cMOl, cMOr, SP['o'])
     fhsmall = fock + hsmall
-    @tensoropt efhsmall = scalar(den[p,q]*fhsmall[p,q])
+    @tensoropt efhsmall = den[p,q]*fhsmall[p,q]
     EHF = efhsmall + Enuc
     ΔE = EHF - previousEHF 
     previousEHF = EHF
@@ -91,7 +91,7 @@ function bouhf(EC::ECInfo)
     for (ispin, sp) = enumerate(['o', 'O'])
       den = gen_density_matrix(EC, cMOl[ispin], cMOr[ispin], SP[sp])
       fhsmall = fock[ispin] + hsmall[ispin]
-      @tensoropt efh = 0.5*scalar(den[p,q]*fhsmall[p,q])
+      @tensoropt efh = 0.5*den[p,q]*fhsmall[p,q]
       efhsmall[ispin] = efh
       Δfock[ispin] = den'*fock[ispin] - fock[ispin]*den'
       var += sum(abs2,Δfock[ispin])
diff --git a/src/cc.jl b/src/cc.jl
index a4e75eb..765c13b 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -69,9 +69,9 @@ function calc_singles_energy(EC::ECInfo, T1; fock_only=false)
   SP = EC.space
   ET1 = 0.0
   if !fock_only
-    @tensoropt ET1 += scalar((2.0*T1[a,i]*T1[b,j]-T1[b,i]*T1[a,j])*ints2(EC,"oovv")[i,j,a,b])
+    @tensoropt ET1 += (2.0*T1[a,i]*T1[b,j]-T1[b,i]*T1[a,j])*ints2(EC,"oovv")[i,j,a,b]
   end
-  @tensoropt ET1 += scalar(2.0*T1[a,i] * EC.fock[SP['o'],SP['v']][i,a])
+  @tensoropt ET1 += 2.0*T1[a,i] * EC.fock[SP['o'],SP['v']][i,a]
   return ET1
 end
 
@@ -79,31 +79,31 @@ function calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false)
   SP = EC.space
   ET1 = 0.0
   if !fock_only
-    @tensoropt ET1 += 0.5*scalar((T1a[a,i]*T1a[b,j]-T1a[b,i]*T1a[a,j])*ints2(EC,"oovv")[i,j,a,b])
+    @tensoropt ET1 += 0.5*(T1a[a,i]*T1a[b,j]-T1a[b,i]*T1a[a,j])*ints2(EC,"oovv")[i,j,a,b]
     if EC.noccb > 0
       @tensoropt begin
-        ET1 += 0.5*scalar((T1b[a,i]*T1b[b,j]-T1b[b,i]*T1b[a,j])*ints2(EC,"OOVV")[i,j,a,b])
-        ET1 += scalar(T1a[a,i]*T1b[b,j]*ints2(EC,"oOvV")[i,j,a,b])
+        ET1 += 0.5*(T1b[a,i]*T1b[b,j]-T1b[b,i]*T1b[a,j])*ints2(EC,"OOVV")[i,j,a,b]
+        ET1 += T1a[a,i]*T1b[b,j]*ints2(EC,"oOvV")[i,j,a,b]
       end
     end
   end
   @tensoropt begin
-    ET1 += scalar(T1a[a,i] * EC.fock[SP['o'],SP['v']][i,a])
-    ET1 += scalar(T1b[a,i] * EC.fockb[SP['O'],SP['V']][i,a])
+    ET1 += T1a[a,i] * EC.fock[SP['o'],SP['v']][i,a]
+    ET1 += T1b[a,i] * EC.fockb[SP['O'],SP['V']][i,a]
   end
   return ET1
 end
 
 function calc_doubles_energy(EC::ECInfo, T2)
-  @tensoropt ET2 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j]) * ints2(EC,"oovv")[i,j,a,b])
+  @tensoropt ET2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j]) * ints2(EC,"oovv")[i,j,a,b]
   return ET2
 end
 
 function calc_doubles_energy(EC::ECInfo, T2a, T2b, T2ab)
   @tensoropt begin
-    ET2 = 0.5*scalar(T2a[a,b,i,j] * ints2(EC,"oovv")[i,j,a,b])
-    ET2 += 0.5*scalar(T2b[a,b,i,j] * ints2(EC,"OOVV")[i,j,a,b])
-    ET2 += scalar(T2ab[a,b,i,j] * ints2(EC,"oOvV")[i,j,a,b])
+    ET2 = 0.5*T2a[a,b,i,j] * ints2(EC,"oovv")[i,j,a,b]
+    ET2 += 0.5*T2b[a,b,i,j] * ints2(EC,"OOVV")[i,j,a,b]
+    ET2 += T2ab[a,b,i,j] * ints2(EC,"oOvV")[i,j,a,b]
   end
   return ET2
 end
@@ -113,12 +113,12 @@ function calc_hylleraas(EC::ECInfo, T1,T2,R1,R2)
   int2 = ints2(EC,"oovv")
   @tensoropt begin
     int2[i,j,a,b] += R2[a,b,i,j]
-    ET2 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j]) * int2[i,j,a,b])
+    ET2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j]) * int2[i,j,a,b]
   end
   if length(T1) > 0
     dfock = load(EC,"dfock"*'o')
     fov = dfock[SP['o'],SP['v']] + EC.fock[SP['o'],SP['v']] # undressed part should be with factor two
-    @tensoropt ET1 = scalar((fov[i,a] + 2.0 * R1[a,i])*T1[a,i])
+    @tensoropt ET1 = (fov[i,a] + 2.0 * R1[a,i])*T1[a,i]
     # ET1 = scalar(2.0*(EC.fock[SP['o'],SP['v']][i,a] + R1[a,i])*T1[a,i])
     # ET1 += scalar((2.0*T1[a,i]*T1[b,j]-T1[b,i]*T1[a,j])*int2[i,j,a,b])
     ET2 += ET1
@@ -136,12 +136,12 @@ function calc_hylleraas4spincase(EC::ECInfo, o1,v1,o2,v2, T1, T2, R1, R2, fov)
   end
   @tensoropt begin
     int2[i,j,a,b] += fac*R2[a,b,i,j]
-    ET2 = fac*scalar(T2[a,b,i,j] * int2[i,j,a,b])
+    ET2 = fac*T2[a,b,i,j] * int2[i,j,a,b]
   end
   if length(T1) > 0
     dfock = load(EC,"dfock"*o1)
     dfov = dfock[SP[o1],SP[v1]] + fov # undressed part should be with factor two
-    @tensoropt ET1 = scalar((0.5*dfov[i,a] + R1[a,i])*T1[a,i])
+    @tensoropt ET1 = (0.5*dfov[i,a] + R1[a,i])*T1[a,i]
     ET2 += ET1
   end
   return ET2
@@ -158,28 +158,28 @@ function calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b
 end
 
 function calc_singles_norm(T1)
-  @tensor NormT1 = 2.0*scalar(T1[a,i]*T1[a,i])
+  @tensor NormT1 = 2.0*T1[a,i]*T1[a,i]
   return NormT1
 end
 
 function calc_singles_norm(T1a, T1b)
   @tensor begin
-    NormT1 = scalar(T1a[a,i]*T1a[a,i])
-    NormT1 += scalar(T1b[a,i]*T1b[a,i])
+    NormT1 = T1a[a,i]*T1a[a,i]
+    NormT1 += T1b[a,i]*T1b[a,i]
   end
   return NormT1
 end
 
 function calc_doubles_norm(T2)
-  @tensoropt NormT2 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j])*T2[a,b,i,j])
+  @tensoropt NormT2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j])*T2[a,b,i,j]
   return NormT2
 end
 
 function calc_doubles_norm(T2a, T2b, T2ab)
   @tensoropt begin
-    NormT2 = 0.25*scalar(T2a[a,b,i,j]*T2a[a,b,i,j])
-    NormT2 += 0.25*scalar(T2b[a,b,i,j]*T2b[a,b,i,j])
-    NormT2 += scalar(T2ab[a,b,i,j]*T2ab[a,b,i,j])
+    NormT2 = 0.25*T2a[a,b,i,j]*T2a[a,b,i,j]
+    NormT2 += 0.25*T2b[a,b,i,j]*T2b[a,b,i,j]
+    NormT2 += T2ab[a,b,i,j]*T2ab[a,b,i,j]
   end
   return NormT2
 end
@@ -941,7 +941,7 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
     R2r[a,b,i,j] -= int2[a,k,c,i] * T2[c,b,k,j]
     # -<kb|ic> T^kj_ac
     R2r[a,b,i,j] -= int2[b,k,c,i] * T2[a,c,k,j]
-    t1 = print_time(EC,t1,"-<ka|ic> T^kj_cb -<kb|ic> T^kj_ac",2)
+    # t1 = print_time(EC,t1,"-<ka|ic> T^kj_cb -<kb|ic> T^kj_ac",2)
 
     R2[a,b,i,j] += R2r[a,b,i,j] + R2r[b,a,j,i]
   end
@@ -1008,7 +1008,7 @@ function calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
           X[abc] /= ϵo[i] + ϵo[j] + ϵo[k] - ϵv[a] - ϵv[b] - ϵv[c]
         end
 
-        @tensoropt Enb3 += fac * scalar(Kijk[a,b,c] * X[a,b,c])
+        @tensoropt Enb3 += fac * Kijk[a,b,c] * X[a,b,c]
       
         # julia 1.9 r1: cannot use @tensoropt begin/end here, since 
         # IntX[:,j] overwrites IntX[:,i] if j == i
@@ -1022,7 +1022,7 @@ function calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
     closemmap(EC,t3file,T3)
   end
   # singles contribution
-  @tensoropt En3 = scalar(T1[a,i] * IntX[a,i])
+  @tensoropt En3 = T1[a,i] * IntX[a,i]
   En3 += Enb3
   return En3, Enb3
 end
@@ -1664,7 +1664,7 @@ end
   calculate `simple` norm of triples (without contravariant!)
 """
 function calc_triples_norm(T3)
-  @tensoropt NormT3 = scalar(T3[X,Y,Z] * T3[X,Y,Z])
+  @tensoropt NormT3 = T3[X,Y,Z] * T3[X,Y,Z]
   return NormT3
 end
 
diff --git a/src/cc_tests.jl b/src/cc_tests.jl
index 0bb2ea9..5d7f9a9 100644
--- a/src/cc_tests.jl
+++ b/src/cc_tests.jl
@@ -34,9 +34,9 @@ end
 
 # test R1(T3) and R2(T3)
 function test_add_to_singles_and_doubles_residuals(R1,R2,T1,T2) 
-  @tensoropt ETb3 = scalar((2.0*T2[a,b,i,j] - T2[b,a,i,j]) * R2[a,b,i,j])
+  @tensoropt ETb3 = (2.0*T2[a,b,i,j] - T2[b,a,i,j]) * R2[a,b,i,j]
   println("ETb3: ",ETb3)
-  @tensoropt ETT1 = 2.0*scalar(T1[a,i] * R1[a,i])
+  @tensoropt ETT1 = 2.0*T1[a,i] * R1[a,i]
   println("ETT1: ",ETT1)
 end
 
diff --git a/src/dfhf.jl b/src/dfhf.jl
index e6e1b4e..49d7bee 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -165,7 +165,7 @@ function dfhf(EC::ECInfo; direct = false, guess = GUESS_SAD)
     end
     cMO2 = cMO[:,SP['o']]
     fhsmall = fock + hsmall
-    @tensoropt efhsmall = scalar(cMO2[p,i]*fhsmall[p,q]*cMO2[q,i])
+    @tensoropt efhsmall = cMO2[p,i]*fhsmall[p,q]*cMO2[q,i]
     EHF = efhsmall + Enuc
     ΔE = EHF - previousEHF 
     previousEHF = EHF

From c623977572bdc4d3b49eca854d8b21b9d9d676f2 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Tue, 1 Aug 2023 16:56:55 +0200
Subject: [PATCH 073/213] Add cc macro to run CC calculations

---
 src/ElemCo.jl | 75 +++++++++++++++++++++++++++++++++++++++++++--------
 src/dfdump.jl |  2 ++
 2 files changed, 66 insertions(+), 11 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index d664ab6..57799ba 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -48,9 +48,13 @@ using .DfDump
 
 
 export ECdriver 
-export @ECsetup, @tryECsetup, @opt, @run, @dfhf, @dfints
+export @ECsetup, @tryECsetup, @opt, @run, @dfhf, @dfints, @cc
 
-""" setup `EC::ECInfo` from `geometry::String` and `basis::Dict{String,Any}` """
+""" 
+  @ECsetup()
+
+  setup `EC::ECInfo` from `geometry::String` and `basis::Dict{String,Any}` 
+"""
 macro ECsetup()
   return quote
     global $(esc(:EC)) = ECInfo(ms=MSys($(esc(:geometry)),$(esc(:basis))))
@@ -58,8 +62,12 @@ macro ECsetup()
   end
 end
 
-""" setup `EC::ECInfo` from `geometry::String` and `basis::Dict{String,Any}` 
-    if not already done """
+""" 
+  @tryECsetup()
+
+  setup `EC::ECInfo` from `geometry::String` and `basis::Dict{String,Any}` 
+  if not already done 
+"""
 macro tryECsetup()
   return quote
     try
@@ -70,8 +78,11 @@ macro tryECsetup()
   end
 end
 
-""" set options for `EC::ECInfo`. If `EC` is not already setup, it will be done. 
-    Usage: e.g., to set maxit=10 for scf: `@opt scf maxit=10` 
+""" 
+  @opt(what, kwargs...)
+
+  set options for `EC::ECInfo`. If `EC` is not already setup, it will be done. 
+  Usage: e.g., to set maxit=10 for scf: `@opt scf maxit=10` 
 """
 macro opt(what, kwargs...)
   strwhat="$what"
@@ -95,7 +106,11 @@ macro run(method, kwargs...)
   end
 end
 
-""" run DFHF calculation """
+""" 
+  @dfhf()
+
+  run DFHF calculation and return MO coefficients (`ORBS`) and orbital energies (`EPS`)
+"""
 macro dfhf()
   return quote
     $(esc(:@tryECsetup))
@@ -103,17 +118,55 @@ macro dfhf()
   end
 end
 
-""" generate 2 and 4-idx integrals using density fitting """
-macro dfints(orbs = nothing, fcidump = "FCIDUMP")
+"""
+  @dfints(orbs = nothing, fcidump = "")
+
+  generate 2 and 4-idx MO integrals using density fitting.
+  If `orbs` is given, the orbitals are used to generate the integrals, 
+  otherwise the last orbitals (`ORBS`) are used.
+  If `fcidump` is given, the integrals are written to the fcidump file.
+"""
+macro dfints(orbs = nothing, fcidump = "")
   return quote
     $(esc(:@tryECsetup))
     if isnothing($orbs)
-      orbs = $(esc(:ORBS))
+      orbitals = $(esc(:ORBS))
+    else
+      orbitals = $orbs
     end
-    dfdump($(esc(:EC)),orbs, $fcidump)
+    dfdump($(esc(:EC)),orbitals, $fcidump)
   end
 end
 
+""" 
+  @cc(method, kwargs...)
+
+  run coupled cluster calculation
+  The type of the method is determined by the first argument (ccsd/ccsd(t)/dcsd etc)
+  The following keyword arguments are available:
+  * `fcidump`: fcidump file (default: "", i.e., use integrals from `EC`)
+  * `occa`: occupied α orbitals (default: "-")
+  * `occb`: occupied β orbitals (default: "-")
+"""
+macro cc(method, kwargs...)
+  strmethod="$method"
+  ekwa = [esc(a) for a in kwargs]
+  fcidump_given = false
+  for a in ekwa
+    if a.args[1].args[1] == :fcidump
+      fcidump_given = true
+    end
+  end
+  if fcidump_given
+    return quote
+      ECdriver($(esc(:EC)), $(esc(strmethod)); $(ekwa...))
+    end
+  else
+    return quote
+      ECdriver($(esc(:EC)), $(esc(strmethod)); fcidump="", $(ekwa...))
+    end
+  end
+end
 
 """ parse command line arguments """
 function parse_commandline(EC::ECInfo)
diff --git a/src/dfdump.jl b/src/dfdump.jl
index 0d90fd8..d102759 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -51,6 +51,8 @@ function dfdump(EC::ECInfo, cMO, dumpfile = "FCIDUMP")
   if length(dumpfile) > 0
     println("writing fcidump $dumpfile")
     write_fcidump(fdump, dumpfile, -1.0)  
+  else
+    EC.fd = fdump
   end
 end
 

From 0df58852c6db23289ab9d4c871707c6241cfe77e Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <thomas.schraivogel1@gmail.com>
Date: Tue, 1 Aug 2023 17:15:01 +0200
Subject: [PATCH 074/213] use notensor macro

---
 src/cc.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index 765c13b..9bcfc9c 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -941,7 +941,7 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
     R2r[a,b,i,j] -= int2[a,k,c,i] * T2[c,b,k,j]
     # -<kb|ic> T^kj_ac
     R2r[a,b,i,j] -= int2[b,k,c,i] * T2[a,c,k,j]
-    # t1 = print_time(EC,t1,"-<ka|ic> T^kj_cb -<kb|ic> T^kj_ac",2)
+    @notensor t1 = print_time(EC,t1,"-<ka|ic> T^kj_cb -<kb|ic> T^kj_ac",2)
 
     R2[a,b,i,j] += R2r[a,b,i,j] + R2r[b,a,j,i]
   end

From acf6405e31ea27334cd1b9f410c5c5b618e813ba Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Tue, 1 Aug 2023 17:39:01 +0200
Subject: [PATCH 075/213] Add @cc example

---
 examples/h2o.jl | 1 +
 1 file changed, 1 insertion(+)

diff --git a/examples/h2o.jl b/examples/h2o.jl
index d1bf09d..99c3dbc 100644
--- a/examples/h2o.jl
+++ b/examples/h2o.jl
@@ -16,3 +16,4 @@ basis = Dict("ao"=>"cc-pVDZ",
 #@run dfhf
 @dfhf
 @dfints
+@cc dcsd

From 725e2d495c0ff6717621beefa9a14e440c03c19c Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <thomas.schraivogel1@gmail.com>
Date: Tue, 1 Aug 2023 21:45:57 +0200
Subject: [PATCH 076/213] added file for running tests workflow

---
 .github/workflows/test.yml | 29 +++++++++++++++++++++++++++++
 1 file changed, 29 insertions(+)
 create mode 100644 .github/workflows/test.yml

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
new file mode 100644
index 0000000..21df73e
--- /dev/null
+++ b/.github/workflows/test.yml
@@ -0,0 +1,29 @@
+name: Run tests
+
+on: 
+  #push:
+  #branches:
+      #- main
+  pull_request:
+    branches:
+      - main
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        julia-version: ['1.9']
+        julia-arch: [x64]
+        os: [ubuntu-latest]
+
+    steps:
+      - uses: actions/checkout@v3
+      - uses: julia-actions/setup-julia@latest
+        with:
+          version: ${{ matrix.julia-version }}
+          arch: ${{ matrix.julia-arch }}
+      - uses: julia-actions/julia-buildpkg@latest
+      - uses: julia-actions/julia-runtest@latest
+        with:
+          annotate: true

From c7b36cce7d1772780edf875359d8e8e3fa4f59ac Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 2 Aug 2023 15:40:51 +0200
Subject: [PATCH 077/213] Print of open-shell singlet and ms=0 triplet energy

---
 src/cc.jl | 12 +++++++++++-
 1 file changed, 11 insertions(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index 6f30409..010f3d1 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1441,6 +1441,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     @tensoropt R2a[a,b,i,j] += M2a[a,b,i,j] * W
     @tensoropt R2b[a,b,i,j] += M2b[a,b,i,j] * W
     @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
+    return R1a, R1b, R2a, R2b, R2ab, W
   end
 
   return R1a, R1b, R2a, R2b, R2ab
@@ -1682,7 +1683,11 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
   t0 = time_ns()
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
-    R1a, R1b, R2a, R2b, R2ab = calc_ccsd_resid(EC,T1a,T1b,T2a,T2b,T2ab,dc)
+    if( uppercase(EC.currentMethod[1:2]) == "TD" )
+      R1a, R1b, R2a, R2b, R2ab, W = calc_ccsd_resid(EC,T1a,T1b,T2a,T2b,T2ab,dc)
+    else 
+      R1a, R1b, R2a, R2b, R2ab = calc_ccsd_resid(EC,T1a,T1b,T2a,T2b,T2ab,dc)
+    end
     t1 = print_time(EC,t1,"residual",2)
     NormT2 = calc_doubles_norm(T2a,T2b,T2ab)
     NormR2 = calc_doubles_norm(R2a,R2b,R2ab)
@@ -1711,6 +1716,11 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
     @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
     flush(stdout)
     if NormR < EC.options.cc.thr
+      if( uppercase(EC.currentMethod[1:2]) == "TD" )
+        @printf "%26s %12.8f \n" "W:" W
+        @printf "%26s %12.8f \n" "Open-shell singlet energy:" Eh+W
+        @printf "%26s %12.8f \n" "Ms = 0 triplet energy:" Eh-W
+      end
       break
     end
   end

From 2a1b9cad88ac11492a130cf333b334d65c1caeda Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 2 Aug 2023 16:36:47 +0200
Subject: [PATCH 078/213] fix_uccd and add uccd test

---
 src/ElemCo.jl      |  2 +-
 src/cc.jl          |  2 +-
 test/h2o_cation.jl | 13 ++++++++-----
 3 files changed, 10 insertions(+), 7 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 57799ba..5acef5d 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -237,7 +237,7 @@ function parse_commandline(EC::ECInfo)
   return fcidump_file, method, occa, occb
 end
 
-function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", use_kext::Bool=true, occa="-", occb="-")
+function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", occa="-", occb="-", use_kext::Bool=true)
   EC = ECInfo()
   fcidump = joinpath(@__DIR__,"..","test",dumpfile)
   EC.options.cc.maxit = 100
diff --git a/src/cc.jl b/src/cc.jl
index 9bcfc9c..d94a13a 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1215,7 +1215,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
         R1b[a,i] -= x1b[k,i] * T1b[a,k]
       end
     end
-    if EC.nocc > 0 && EC.noccb > 0
+    if EC.nocc > 0 && EC.noccb > 0 && length(T1a) > 0
       @tensoropt begin
         R2ab[a,b,i,j] -= R2pqab[SP['o'],SP['V'],:,:][k,b,i,j] * T1a[a,k]
         R2ab[a,b,i,j] -= R2pqab[SP['v'],SP['O'],:,:][a,k,i,j] * T1b[b,k]
diff --git a/test/h2o_cation.jl b/test/h2o_cation.jl
index 5ca7a2c..72799da 100644
--- a/test/h2o_cation.jl
+++ b/test/h2o_cation.jl
@@ -1,14 +1,17 @@
 @testset "H2O Open-Shell Test" begin
-epsilon    =    1.e-6
-EHF_test   =  -75.337282954481
-EMP2_test  =  -0.207727619864
-ECCSD_test =  -0.232320803220
-EDCSD_test =  -0.243223819179
+epsilon    =      1.e-6
+EHF_test   =    -75.337282954481
+EMP2_test  =     -0.207727619864
+ECCD_test =      -0.213495204514
+ECCSD_test =     -0.232320803220
+EDCSD_test =     -0.243223819179
 ECCSD_UHF_test = -0.168407943239
 
 fcidump = joinpath(@__DIR__,"H2O_CATION.FCIDUMP")
 
 EC = ECInfo()
+EHF, EMP2, ECCD = ECdriver(EC, "uccd"; fcidump)
+@test abs(ECCD-ECCD_test) < epsilon
 EHF, EMP2, ECCSD = ECdriver(EC, "uccsd"; fcidump)
 @test abs(EHF-EHF_test) < epsilon
 @test abs(EMP2-EMP2_test) < epsilon

From 39ccf06c977d9f24cc25e61a63bbf6c767dee3fe Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 2 Aug 2023 17:40:11 +0200
Subject: [PATCH 079/213] td-ccd

---
 src/cc.jl | 186 ++++++++++++++++++++++++++++--------------------------
 1 file changed, 97 insertions(+), 89 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index e6b6213..40ec94b 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1431,13 +1431,15 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     println("W: ", R2ab[norba,morbb,morba,norbb])
     W = R2ab[norba,morbb,morba,norbb]
     R2ab[norba,morbb,morba,norbb] = 0.0
-    M1a = calc_M1a(occcore,virtuals,T1b, T2ab, activeorbs)
-    M1b = calc_M1b(occcore,virtuals,T1a, T2ab, activeorbs)
+    if length(T1a) > 0
+      M1a = calc_M1a(occcore,virtuals,T1b, T2ab, activeorbs)
+      M1b = calc_M1b(occcore,virtuals,T1a, T2ab, activeorbs)
+      @tensoropt R1a[a,i] += M1a[a,i] * W
+      @tensoropt R1b[a,i] += M1b[a,i] * W
+    end
     M2a = calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab, activeorbs)
     M2b = calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab, activeorbs)
     M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
-    @tensoropt R1a[a,i] += M1a[a,i] * W
-    @tensoropt R1b[a,i] += M1b[a,i] * W
     @tensoropt R2a[a,b,i,j] += M2a[a,b,i,j] * W
     @tensoropt R2b[a,b,i,j] += M2b[a,b,i,j] * W
     @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
@@ -1475,40 +1477,42 @@ function calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab,activeorbs)
   morba, norbb, morbb, norba = activeorbs
   occcorea, occcoreb = occcore
   virtualsa, virtualsb = virtuals
-  @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
-  @tensoropt T2t[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
-
   M2 = zeros(Float64,size(T2b))
-  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
-  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][j] * T1[virtualsa,occcorea][a,i]
-  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
-  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,virtualsb,morba,occcoreb][a,j] * T1b[morbb,occcoreb][i]
-
-  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
-  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
-
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-
+  if length(T1a) > 0
+    @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
+    @tensoropt T2t[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
+
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][j] * T1[virtualsa,occcorea][a,i]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,virtualsb,morba,occcoreb][a,j] * T1b[morbb,occcoreb][i]
+
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+  end
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][j] * T2b[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][j] * T2b[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
 
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][b] * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][b] * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
 
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
 
   @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i]
   return M2
@@ -1519,42 +1523,43 @@ function calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab,activeorbs)
   norbb, morba, norba, morbb = activeorbs
   occcoreb, occcorea = occcore
   virtualsb, virtualsa = virtuals
-  @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
-  @tensoropt T2t[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
-
   P12 = (2,1,4,3)
   M2 = zeros(Float64,size(T2a))
-  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
-  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T1[virtualsa,occcorea][a,i]
-  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
-  @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,j] * T1b[morbb,occcoreb][i]
-
-  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
-  @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
-
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-
+  if length(T1a) > 0
+    @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
+    @tensoropt T2t[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
+
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T1[virtualsa,occcorea][a,i]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,j] * T1b[morbb,occcoreb][i]
+
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+  end
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
 
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
 
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
-  @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
-
   @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i]
   return M2
 end
@@ -1563,46 +1568,49 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
   morba, norbb, morbb, norba = activeorbs
   occcorea, occcoreb = occcore
   virtualsa, virtualsb = virtuals
-  @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
-  @tensoropt T2ta[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
-  @tensoropt T2tab[a,b,i,j] := T2ab[a,b,i,j] + T1a[a,i] * T1b[b,j]
-
   M2 = zeros(Float64,size(T2ab))
-  @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
-  @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
-  @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
-  @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
-
-  @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsb,occcoreb][b,i]
-  @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
-  @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
-  @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
 
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsb,occcoreb][b,j]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsa,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsb,occcoreb][b,j]
-
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a] * T1[virtualsb,occcoreb][b,j]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i] * T1[virtualsb,occcoreb][b,j]
+  if length(T1a) > 0
+    @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
+    @tensoropt T2ta[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
+    @tensoropt T2tab[a,b,i,j] := T2ab[a,b,i,j] + T1a[a,i] * T1b[b,j]
+
+    @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
+    @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
+
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsb,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
+
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsa,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsb,occcoreb][b,j]
+
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a] * T1[virtualsb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i] * T1[virtualsb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2a[norba,virtualsa,morba,occcorea][b,j] * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T1a[norba,occcorea][j] * T1a[virtualsa,morba][b]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][b,i] * T1a[norba,occcorea][j] * T1b[virtualsb,norbb][a]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T1a[virtualsa,morba][b] * T1b[morbb,occcoreb][i]
+    @tensoropt M2[norba,virtualsb,morba,norbb][a] -= T1a[virtualsa,morba][a]
+    @tensoropt M2[norba,morbb,morba,occcoreb][i] += T1a[norba,occcorea][i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T2tab[virtualsa,virtualsb,morba,norbb][a,b]
+    
+    @tensoropt M2[virtualsa,virtualsb,morba,norbb][a,b] -= T2tab[virtualsa,virtualsb,morba,norbb][b,a]
+    @tensoropt M2[norba,morbb,occcorea,occcoreb][i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i]
+    @tensoropt M2[norba,virtualsb,morba,occcoreb][a,i] += T2ta[norba,virtualsa,occcorea,morba][a,i]
+    @tensoropt M2[virtualsa,morbb,morba,occcoreb][a,i] += T2tab[norba,virtualsb,occcorea,norbb][a,i]
+  end
 
   @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,occcorea,norbb][j] * T2ab[virtualsa,virtualsb,morba,occcoreb][b,a,i]
   @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,morba,occcorea][i] * T2ab[virtualsa,virtualsb,occcorea,norbb][b,a,j]
   @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[virtualsa,morbb,morba,norbb][b] * T2ab[norba,virtualsb,occcorea,occcoreb][a,j,i]
   @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T2ab[virtualsa,morbb,occcorea,occcoreb][b,j,i]
   @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,occcoreb,norbb][a,i] * T2a[norba,virtualsa,morba,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2a[norba,virtualsa,morba,occcorea][b,j] * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T1a[norba,occcorea][j] * T1a[virtualsa,morba][b]
   @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T2ab[virtualsa,morbb,occcorea,norbb][b,j]
   @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T2ab[virtualsa,morbb,morba,occcoreb][b,i]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][b,i] * T1a[norba,occcorea][j] * T1b[virtualsb,norbb][a]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T1a[virtualsa,morba][b] * T1b[morbb,occcoreb][i]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T2tab[virtualsa,virtualsb,morba,norbb][a,b]
-  
-  @tensoropt M2[norba,virtualsb,morba,norbb][a] -= T1a[virtualsa,morba][a]
-  @tensoropt M2[norba,morbb,morba,occcoreb][i] += T1a[norba,occcorea][i]
-  @tensoropt M2[virtualsa,virtualsb,morba,norbb][a,b] -= T2tab[virtualsa,virtualsb,morba,norbb][b,a]
-  @tensoropt M2[norba,morbb,occcorea,occcoreb][i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i]
-  @tensoropt M2[norba,virtualsb,morba,occcoreb][a,i] += T2ta[norba,virtualsa,occcorea,morba][a,i]
-  @tensoropt M2[virtualsa,morbb,morba,occcoreb][a,i] += T2tab[norba,virtualsb,occcorea,norbb][a,i]
   return M2
 end
 

From 74d32eb017757c3b601d1d2bdb2643be6687ff57 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 3 Aug 2023 11:28:00 +0200
Subject: [PATCH 080/213] add ms2 and nelec sanity check

---
 src/ecinfos.jl | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index e7d2f48..e2e4b4b 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -162,6 +162,7 @@ if both are "-", the occupation is deduced from nelec.
 the optional argument orbsym is a vector with length norb of orbital symmetries (1 to 8) for each orbital.
 """
 function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym = Vector{Int})
+  @assert(isodd(ms2) == isodd(nelec), "Inconsistency in ms2 (2*S) and number of electrons")
   if occas != "-"
     occa = parse_orbstring(occas; orbsym)
     if occbs == "-"

From 17657cc715b47d535beb388d7b7f82445af7e13d Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 3 Aug 2023 11:29:24 +0200
Subject: [PATCH 081/213] added dot

---
 src/ecinfos.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index e2e4b4b..dbd2e50 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -162,7 +162,7 @@ if both are "-", the occupation is deduced from nelec.
 the optional argument orbsym is a vector with length norb of orbital symmetries (1 to 8) for each orbital.
 """
 function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym = Vector{Int})
-  @assert(isodd(ms2) == isodd(nelec), "Inconsistency in ms2 (2*S) and number of electrons")
+  @assert(isodd(ms2) == isodd(nelec), "Inconsistency in ms2 (2*S) and number of electrons.")
   if occas != "-"
     occa = parse_orbstring(occas; orbsym)
     if occbs == "-"

From b70a8d8504305dd69cf91ebf05be126f0c682107 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 3 Aug 2023 11:59:40 +0200
Subject: [PATCH 082/213] allow calculations with no closed-shell orbitals

---
 src/cc.jl | 97 +++++++++++++++++++++++++++++--------------------------
 1 file changed, 52 insertions(+), 45 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 40ec94b..eed1a8b 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1437,11 +1437,13 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       @tensoropt R1a[a,i] += M1a[a,i] * W
       @tensoropt R1b[a,i] += M1b[a,i] * W
     end
-    M2a = calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab, activeorbs)
-    M2b = calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab, activeorbs)
+    if !isempty(occcorea) && !isempty(occcoreb)
+      M2a = calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab, activeorbs)
+      M2b = calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab, activeorbs)
+      @tensoropt R2a[a,b,i,j] += M2a[a,b,i,j] * W
+      @tensoropt R2b[a,b,i,j] += M2b[a,b,i,j] * W
+    end
     M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
-    @tensoropt R2a[a,b,i,j] += M2a[a,b,i,j] * W
-    @tensoropt R2b[a,b,i,j] += M2b[a,b,i,j] * W
     @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
     return R1a, R1b, R2a, R2b, R2ab, W
   end
@@ -1454,10 +1456,12 @@ function calc_M1a(occcore,virtuals,T1, T2, activeorbs)
   occcorea, occcoreb = occcore
   virtualsa, virtualsb = virtuals
   M1 = zeros(Float64,size(T1))
-  @tensoropt M1[norba,occcorea][i] += T2[norba,morbb,morba,occcoreb][i]
+  if !isempty(occcorea) && !isempty(occcoreb)
+    @tensoropt M1[norba,occcorea][i] += T2[norba,morbb,morba,occcoreb][i]
+    @tensoropt M1[virtualsa,occcorea][a,i] += T2[norba,morbb,morba,occcoreb][i] * T1[virtualsb,norbb][a]
+    @tensoropt M1[virtualsa,occcorea][a,i] += T2[norba,virtualsb,morba,norbb][a] * T1[morbb,occcoreb][i]
+  end
   @tensoropt M1[virtualsa,morba][a] -= T2[norba,virtualsb,morba,norbb][a]
-  @tensoropt M1[virtualsa,occcorea][a,i] += T2[norba,morbb,morba,occcoreb][i] * T1[virtualsb,norbb][a]
-  @tensoropt M1[virtualsa,occcorea][a,i] += T2[norba,virtualsb,morba,norbb][a] * T1[morbb,occcoreb][i]
   return M1
 end
 
@@ -1466,10 +1470,12 @@ function calc_M1b(occcore,virtuals,T1, T2, activeorbs)
   occcorea, occcoreb = occcore
   virtualsa, virtualsb = virtuals
   M1 = zeros(Float64,size(T1))
-  @tensoropt M1[morbb,occcoreb][i] += T2[norba,morbb,occcorea,norbb][i]
+  if !isempty(occcorea) && !isempty(occcoreb)
+    @tensoropt M1[morbb,occcoreb][i] += T2[norba,morbb,occcorea,norbb][i]
+    @tensoropt M1[virtualsb,occcoreb][a,i] += T2[norba,morbb,occcorea,norbb][i] * T1[virtualsa,morba][a]
+    @tensoropt M1[virtualsb,occcoreb][a,i] += T2[virtualsa,morbb,morba,norbb][a] * T1[norba,occcorea][i]
+  end
   @tensoropt M1[virtualsb,norbb][a] -= T2[virtualsa,morbb,morba,norbb][a]
-  @tensoropt M1[virtualsb,occcoreb][a,i] += T2[norba,morbb,occcorea,norbb][i] * T1[virtualsa,morba][a]
-  @tensoropt M1[virtualsb,occcoreb][a,i] += T2[virtualsa,morbb,morba,norbb][a] * T1[norba,occcorea][i]
   return M1
 end
 
@@ -1574,43 +1580,44 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
     @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
     @tensoropt T2ta[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
     @tensoropt T2tab[a,b,i,j] := T2ab[a,b,i,j] + T1a[a,i] * T1b[b,j]
-
-    @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
-    @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
-    @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
-    @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
-
-    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsb,occcoreb][b,i]
-    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
-    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
-    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
-
-    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsb,occcoreb][b,j]
-    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsa,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsb,occcoreb][b,j]
-
-    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a] * T1[virtualsb,occcoreb][b,j]
-    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i] * T1[virtualsb,occcoreb][b,j]
-    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2a[norba,virtualsa,morba,occcorea][b,j] * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
-    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T1a[norba,occcorea][j] * T1a[virtualsa,morba][b]
-    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][b,i] * T1a[norba,occcorea][j] * T1b[virtualsb,norbb][a]
-    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T1a[virtualsa,morba][b] * T1b[morbb,occcoreb][i]
+    if !isempty(occcorea) && !isempty(occcoreb)
+      @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
+      @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
+      @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
+      @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
+
+      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsb,occcoreb][b,i]
+      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
+      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
+      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
+
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsb,occcoreb][b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsa,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsb,occcoreb][b,j]
+
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a] * T1[virtualsb,occcoreb][b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i] * T1[virtualsb,occcoreb][b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2a[norba,virtualsa,morba,occcorea][b,j] * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T1a[norba,occcorea][j] * T1a[virtualsa,morba][b]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][b,i] * T1a[norba,occcorea][j] * T1b[virtualsb,norbb][a]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T1a[virtualsa,morba][b] * T1b[morbb,occcoreb][i]
+      @tensoropt M2[norba,morbb,morba,occcoreb][i] += T1a[norba,occcorea][i]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T2tab[virtualsa,virtualsb,morba,norbb][a,b]
+      @tensoropt M2[norba,morbb,occcorea,occcoreb][i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i]
+      @tensoropt M2[norba,virtualsb,morba,occcoreb][a,i] += T2ta[norba,virtualsa,occcorea,morba][a,i]
+      @tensoropt M2[virtualsa,morbb,morba,occcoreb][a,i] += T2tab[norba,virtualsb,occcorea,norbb][a,i]
+    end
     @tensoropt M2[norba,virtualsb,morba,norbb][a] -= T1a[virtualsa,morba][a]
-    @tensoropt M2[norba,morbb,morba,occcoreb][i] += T1a[norba,occcorea][i]
-    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T2tab[virtualsa,virtualsb,morba,norbb][a,b]
-    
     @tensoropt M2[virtualsa,virtualsb,morba,norbb][a,b] -= T2tab[virtualsa,virtualsb,morba,norbb][b,a]
-    @tensoropt M2[norba,morbb,occcorea,occcoreb][i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i]
-    @tensoropt M2[norba,virtualsb,morba,occcoreb][a,i] += T2ta[norba,virtualsa,occcorea,morba][a,i]
-    @tensoropt M2[virtualsa,morbb,morba,occcoreb][a,i] += T2tab[norba,virtualsb,occcorea,norbb][a,i]
-  end
-
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,occcorea,norbb][j] * T2ab[virtualsa,virtualsb,morba,occcoreb][b,a,i]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,morba,occcorea][i] * T2ab[virtualsa,virtualsb,occcorea,norbb][b,a,j]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[virtualsa,morbb,morba,norbb][b] * T2ab[norba,virtualsb,occcorea,occcoreb][a,j,i]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T2ab[virtualsa,morbb,occcorea,occcoreb][b,j,i]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,occcoreb,norbb][a,i] * T2a[norba,virtualsa,morba,occcorea][b,j]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T2ab[virtualsa,morbb,occcorea,norbb][b,j]
-  @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T2ab[virtualsa,morbb,morba,occcoreb][b,i]
+  end
+  if !isempty(occcorea) && !isempty(occcoreb)
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,occcorea,norbb][j] * T2ab[virtualsa,virtualsb,morba,occcoreb][b,a,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,morba,occcorea][i] * T2ab[virtualsa,virtualsb,occcorea,norbb][b,a,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[virtualsa,morbb,morba,norbb][b] * T2ab[norba,virtualsb,occcorea,occcoreb][a,j,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T2ab[virtualsa,morbb,occcorea,occcoreb][b,j,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,occcoreb,norbb][a,i] * T2a[norba,virtualsa,morba,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T2ab[virtualsa,morbb,occcorea,norbb][b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T2ab[virtualsa,morbb,morba,occcoreb][b,i]
+  end
   return M2
 end
 

From ee2c3767979a157742b2c4b64cd589e0c34cf10f Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Sat, 5 Aug 2023 16:49:03 +0200
Subject: [PATCH 083/213] Improve descriptions of functions

---
 src/ElemCo.jl      | 103 ++++++++++++----
 src/bohf.jl        |  12 +-
 src/cc.jl          | 294 +++++++++++++++++++++++++++++++++++++--------
 src/cc_tests.jl    |  21 +++-
 src/dfdump.jl      |  18 ++-
 src/dfhf.jl        |  47 +++++++-
 src/diis.jl        |  48 +++++++-
 src/dump.jl        | 189 ++++++++++++++++++++++++-----
 src/ecinfos.jl     |  42 +++++--
 src/ecmethods.jl   |   2 +-
 src/elements.jl    |  33 +++--
 src/fock.jl        |  39 +++++-
 src/minbas.jl      |   2 +
 src/msystem.jl     | 111 ++++++++++++++---
 src/myio.jl        |  41 +++++--
 src/tensortools.jl | 107 ++++++++++++-----
 src/utils.jl       |   7 +-
 17 files changed, 914 insertions(+), 202 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 5acef5d..cf3522c 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -51,9 +51,9 @@ export ECdriver
 export @ECsetup, @tryECsetup, @opt, @run, @dfhf, @dfints, @cc
 
 """ 
-  @ECsetup()
+    @ECsetup()
 
-  setup `EC::ECInfo` from `geometry::String` and `basis::Dict{String,Any}` 
+  Setup `EC::ECInfo` from variables `geometry::String` and `basis::Dict{String,Any}`.
 """
 macro ECsetup()
   return quote
@@ -63,10 +63,10 @@ macro ECsetup()
 end
 
 """ 
-  @tryECsetup()
+    @tryECsetup()
 
-  setup `EC::ECInfo` from `geometry::String` and `basis::Dict{String,Any}` 
-  if not already done 
+  Setup `EC::ECInfo` from `geometry::String` and `basis::Dict{String,Any}` 
+  if not already done.
 """
 macro tryECsetup()
   return quote
@@ -79,10 +79,21 @@ macro tryECsetup()
 end
 
 """ 
-  @opt(what, kwargs...)
-
-  set options for `EC::ECInfo`. If `EC` is not already setup, it will be done. 
-  Usage: e.g., to set maxit=10 for scf: `@opt scf maxit=10` 
+    @opt(what, kwargs...)
+
+  Set options for `EC::ECInfo`. 
+    
+  If `EC` is not already setup, it will be done. 
+
+  # Examples
+  ```jldoctest
+  julia> geometry="He 0.0 0.0 0.0"
+  julia> basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
+  julia> @opt scf thr=1.e-14 maxit=10
+  julia> @opt cc maxit=100
+  julia> EC.options.cc.maxit
+  100
+  ```
 """
 macro opt(what, kwargs...)
   strwhat="$what"
@@ -107,9 +118,9 @@ macro run(method, kwargs...)
 end
 
 """ 
-  @dfhf()
+    @dfhf()
 
-  run DFHF calculation and return MO coefficients (`ORBS`) and orbital energies (`EPS`)
+  Run DFHF calculation and return MO coefficients (`ORBS`) and orbital energies (`EPS`).
 """
 macro dfhf()
   return quote
@@ -119,12 +130,13 @@ macro dfhf()
 end
 
 """
-  @dfints(orbs = nothing, fcidump = "")
+    @dfints(orbs = nothing, fcidump = "")
+
+  Generate 2 and 4-idx MO integrals using density fitting.
 
-  generate 2 and 4-idx MO integrals using density fitting.
-  If `orbs` is given, the orbitals are used to generate the integrals, 
+  If `orbs::Matrix` is given, the orbitals are used to generate the integrals, 
   otherwise the last orbitals (`ORBS`) are used.
-  If `fcidump` is given, the integrals are written to the fcidump file.
+  If `fcidump::String` is given, the integrals are written to the fcidump file.
 """
 macro dfints(orbs = nothing, fcidump = "")
   return quote
@@ -139,14 +151,28 @@ macro dfints(orbs = nothing, fcidump = "")
 end
 
 """ 
-  @cc(method, kwargs...)
+    @cc(method, kwargs...)
+
+  Run coupled cluster calculation.
 
-  run coupled cluster calculation
   The type of the method is determined by the first argument (ccsd/ccsd(t)/dcsd etc)
-  The following keyword arguments are available:
-  * `fcidump`: fcidump file (default: "", i.e., use integrals from `EC`)
-  * `occa`: occupied α orbitals (default: "-")
-  * `occb`: occupied β orbitals (default: "-")
+  
+  # Keyword arguments
+  - `fcidump::String`: fcidump file (default: "", i.e., use integrals from `EC`).
+  - `occa::String`: occupied α orbitals (default: "-").
+  - `occb::String`: occupied β orbitals (default: "-").
+
+  # Examples
+  ```jldoctest
+  julia> geometry="bohr
+         O      0.000000000    0.000000000   -0.130186067
+         H1     0.000000000    1.489124508    1.033245507
+         H2     0.000000000   -1.489124508    1.033245507"
+  julia> basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
+  julia> @dfhf
+  julia> @dfints
+  julia> @cc ccsd
+  ```
 """
 macro cc(method, kwargs...)
   strmethod="$method"
@@ -168,7 +194,11 @@ macro cc(method, kwargs...)
   end
 end
 
-""" parse command line arguments """
+""" 
+    parse_commandline(EC::ECInfo)
+
+Parse command line arguments. 
+"""
 function parse_commandline(EC::ECInfo)
   s = ArgParseSettings()
   @add_arg_table! s begin
@@ -251,6 +281,12 @@ function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", occa="-", oc
   return ECCSD
 end
 
+"""
+    is_closed_shell(EC::ECInfo)
+
+  Check if the system is closed-shell 
+  according the to the reference occupation and FCIDump.
+"""
 function is_closed_shell(EC::ECInfo)
   SP = EC.space
   closed_shell = (SP['o'] == SP['O'] && !EC.fd.uhf)
@@ -261,7 +297,11 @@ function is_closed_shell(EC::ECInfo)
   return closed_shell, addname
 end
 
-""" calculate fock matrix """
+""" 
+    calc_fock_matrix(EC::ECInfo, closed_shell)
+
+  Calculate fock matrix from FCIDump
+"""
 function calc_fock_matrix(EC::ECInfo, closed_shell)
   t1 = time_ns()
   if closed_shell
@@ -276,7 +316,11 @@ function calc_fock_matrix(EC::ECInfo, closed_shell)
   t1 = print_time(EC,t1,"fock matrix",1)
 end
 
-""" calculate HF energy """
+""" 
+    calc_HF_energy(EC::ECInfo, closed_shell)
+
+  Calculate HF energy from FCIDump and EC info. 
+"""
 function calc_HF_energy(EC::ECInfo, closed_shell)
   SP = EC.space
   if closed_shell
@@ -287,6 +331,16 @@ function calc_HF_energy(EC::ECInfo, closed_shell)
   return EHF
 end
 
+""" 
+    ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
+
+  Run electronic structure calculation for `EC::ECInfo` using methods `methods::String`.
+
+  The integrals are read from `fcidump::String` (default: "FCIDUMP").
+  If `fcidump::String` is empty, the integrals from `EC.fd` are used.
+  The occupied α orbitals are given by `occa::String` (default: "-")..
+  If the fcidump string is empty, EC.fd integrals are usedault: "-").
+"""
 function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
   t1 = time_ns()
   method_names = split(methods)
@@ -393,6 +447,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
   end
 end
 
+
 function main()
   EC = ECInfo()
   fcidump, method_string, occa, occb = parse_commandline(EC)
diff --git a/src/bohf.jl b/src/bohf.jl
index 7141d5b..abde3fe 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -11,7 +11,11 @@ using ..ElemCo.DIIS
 
 export bohf, bouhf
 
-""" bo-hf on fcidump"""
+""" 
+    bohf(EC::ECInfo)
+
+  Perform BO-HF using integrals from fcidump EC.fd.
+"""
 function bohf(EC::ECInfo)
   println("Bi-orthogonal Hartree-Fock")
   flush(stdout)
@@ -64,7 +68,11 @@ function bohf(EC::ECInfo)
   return EHF, ϵ, cMOl, cMOr
 end
 
-""" bo-uhf on fcidump"""
+""" 
+    bouhf(EC::ECInfo)
+
+  Perform BO-UHF using integrals from fcidump EC.fd.
+"""
 function bouhf(EC::ECInfo)
   println("Bi-orthogonal unrestricted Hartree-Fock")
   flush(stdout)
diff --git a/src/cc.jl b/src/cc.jl
index d94a13a..0c014f1 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -22,8 +22,12 @@ export calc_MP2, calc_UMP2, method_name, calc_cc, calc_pertT
 
 include("cc_tests.jl")
 
-""" calculate MP2 energy """
 
+"""
+    update_singles(R1, ϵo, ϵv, shift)
+
+  Calculate update for singles amplitudes.
+"""
 function update_singles(R1, ϵo, ϵv, shift)
   ΔT1 = deepcopy(R1)
   for I ∈ CartesianIndices(ΔT1)
@@ -33,6 +37,11 @@ function update_singles(R1, ϵo, ϵv, shift)
   return ΔT1
 end
 
+"""
+    update_singles(EC::ECInfo, R1; spincase::SpinCase=SCα, use_shift=true)
+
+  Calculate update for singles amplitudes for a given `spincase`.
+"""
 function update_singles(EC::ECInfo, R1; spincase::SpinCase=SCα, use_shift=true)
   shift = use_shift ? EC.options.cc.shifts : 0.0
   if spincase == SCα
@@ -42,6 +51,11 @@ function update_singles(EC::ECInfo, R1; spincase::SpinCase=SCα, use_shift=true)
   end
 end
 
+"""
+    update_doubles(R2, ϵo1, ϵv1, ϵo2, ϵv2, shift)
+
+  Calculate update for doubles amplitudes.
+"""
 function update_doubles(R2, ϵo1, ϵv1, ϵo2, ϵv2, shift, antisymmetrize=false)
   ΔT2 = deepcopy(R2)
   if antisymmetrize
@@ -54,6 +68,11 @@ function update_doubles(R2, ϵo1, ϵv1, ϵo2, ϵv2, shift, antisymmetrize=false)
   return ΔT2
 end
 
+"""
+    update_doubles(EC::ECInfo, R2; spincase::SpinCase=SCα, antisymmetrize=false, use_shift=true)
+
+  Calculate update for doubles amplitudes for a given `spincase`.
+"""
 function update_doubles(EC::ECInfo, R2; spincase::SpinCase=SCα, antisymmetrize=false, use_shift=true)
   shift = use_shift ? EC.options.cc.shiftp : 0.0
   if spincase == SCα
@@ -65,6 +84,11 @@ function update_doubles(EC::ECInfo, R2; spincase::SpinCase=SCα, antisymmetrize=
   end
 end
 
+"""
+    calc_singles_energy(EC::ECInfo, T1; fock_only=false)
+
+  Calculate coupled-cluster closed-shell singles energy.
+"""
 function calc_singles_energy(EC::ECInfo, T1; fock_only=false)
   SP = EC.space
   ET1 = 0.0
@@ -75,6 +99,11 @@ function calc_singles_energy(EC::ECInfo, T1; fock_only=false)
   return ET1
 end
 
+"""
+    calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false)
+
+  Calculate energy for α (T1a) and β (T1b) singles amplitudes.
+"""
 function calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false)
   SP = EC.space
   ET1 = 0.0
@@ -94,11 +123,21 @@ function calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false)
   return ET1
 end
 
+"""
+    calc_doubles_energy(EC::ECInfo, T2; fock_only=false)
+
+  Calculate coupled-cluster closed-shell doubles energy.
+"""
 function calc_doubles_energy(EC::ECInfo, T2)
   @tensoropt ET2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j]) * ints2(EC,"oovv")[i,j,a,b]
   return ET2
 end
 
+"""
+    calc_doubles_energy(EC::ECInfo, T2a, T2b, T2ab; fock_only=false)
+
+  Calculate energy for αα (T2a), ββ (T2b) and αβ (T2ab) doubles amplitudes.
+"""
 function calc_doubles_energy(EC::ECInfo, T2a, T2b, T2ab)
   @tensoropt begin
     ET2 = 0.5*T2a[a,b,i,j] * ints2(EC,"oovv")[i,j,a,b]
@@ -108,6 +147,11 @@ function calc_doubles_energy(EC::ECInfo, T2a, T2b, T2ab)
   return ET2
 end
 
+"""
+    calc_hylleraas(EC::ECInfo, T1,T2,R1,R2)
+
+  Calculate closed-shell singles and doubles Hylleraas energy
+"""
 function calc_hylleraas(EC::ECInfo, T1,T2,R1,R2)
   SP = EC.space
   int2 = ints2(EC,"oovv")
@@ -126,6 +170,11 @@ function calc_hylleraas(EC::ECInfo, T1,T2,R1,R2)
   return ET2
 end
 
+"""
+    calc_hylleraas4spincase(EC::ECInfo, o1,v1,o2,v2, T1, T2, R1, R2, fov)
+
+  Calculate singles and doubles Hylleraas energy for one spin case.
+"""
 function calc_hylleraas4spincase(EC::ECInfo, o1,v1,o2,v2, T1, T2, R1, R2, fov)
   SP = EC.space
   int2 = ints2(EC,o1*o2*v1*v2)
@@ -147,6 +196,11 @@ function calc_hylleraas4spincase(EC::ECInfo, o1,v1,o2,v2, T1, T2, R1, R2, fov)
   return ET2
 end
 
+"""
+    calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b, R2ab)
+
+  Calculate singles and doubles Hylleraas energy.
+"""
 function calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b, R2ab)
   SP = EC.space
   Eh = calc_hylleraas4spincase(EC, 'o','v','o','v', T1a, T2a, R1a, R2a, EC.fock[SP['o'],SP['v']])
@@ -157,11 +211,21 @@ function calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b
   return Eh
 end
 
+"""
+    calc_singles_norm(T1)
+
+  Calculate squared norm of closed-shell singles amplitudes.
+"""
 function calc_singles_norm(T1)
   @tensor NormT1 = 2.0*T1[a,i]*T1[a,i]
   return NormT1
 end
 
+"""
+    calc_singles_norm(T1a, T1b)
+
+  Calculate squared norm of unrestricted singles amplitudes.
+"""
 function calc_singles_norm(T1a, T1b)
   @tensor begin
     NormT1 = T1a[a,i]*T1a[a,i]
@@ -170,11 +234,21 @@ function calc_singles_norm(T1a, T1b)
   return NormT1
 end
 
+"""
+    calc_doubles_norm(T2)
+
+  Calculate squared norm of closed-shell doubles amplitudes.
+"""
 function calc_doubles_norm(T2)
   @tensoropt NormT2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j])*T2[a,b,i,j]
   return NormT2
 end
 
+"""
+    calc_doubles_norm(T2a, T2b, T2ab)
+
+  Calculate squared norm of unrestricted doubles amplitudes.
+"""
 function calc_doubles_norm(T2a, T2b, T2ab)
   @tensoropt begin
     NormT2 = 0.25*T2a[a,b,i,j]*T2a[a,b,i,j]
@@ -184,13 +258,23 @@ function calc_doubles_norm(T2a, T2b, T2ab)
   return NormT2
 end
 
-""" lengths of orbital spaces """
+""" 
+    lenspace(EC::ECInfo, o1::Char, o2::Char)
+
+  Return lengths of two orbital spaces.
+"""
 function lenspace(EC::ECInfo, o1::Char, o2::Char)
   return length(EC.space[o1]), length(EC.space[o2])
 end
 
-""" dress integrals with singles. 
-    The singles and orbspaces for first and second electron are T1,o1,v1 and T12,o2,v2, respectively."""
+""" 
+    calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char)
+
+  Dress integrals with singles amplitudes. 
+
+  The singles and orbspaces for first and second electron are `T1`, `o1`, `v1` and `T12, `o2`, `v2`, respectively.
+  The integrals from EC.fd are used and dressed integrals are stored as `d_????`.
+"""
 function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char)
   t1 = time_ns()
   mixed = (o1 != o2)
@@ -434,7 +518,11 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   end
 end
 
-""" dress the fock matrix (closed-shell) """
+""" 
+    dress_fock_closedshell(EC::ECInfo, T1)
+
+  Dress the fock matrix (closed-shell). The dressed fock matrix is stored as `dfocko`.
+"""
 function dress_fock_closedshell(EC::ECInfo, T1)
   t1 = time_ns()
   SP = EC.space
@@ -472,7 +560,12 @@ function dress_fock_closedshell(EC::ECInfo, T1)
   save(EC,"dfocko",dfock)
   t1 = print_time(EC,t1,"dress fock",3)
 end
-""" dress the fock matrix (same-spin part) """
+
+""" 
+    dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
+
+  Dress the fock matrix (same-spin part). 
+"""
 function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
   t1 = time_ns()
   SP = EC.space
@@ -517,7 +610,11 @@ function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
   t1 = print_time(EC,t1,"dress fock",3)
 end
 
-""" dress the fock matrix (opposite-spin part) """
+""" 
+    dress_fock_oppositespin(EC::ECInfo)
+
+  Add the dressed opposite-spin part to the dressed Fock matrix. 
+"""
 function dress_fock_oppositespin(EC::ECInfo)
   t1 = time_ns()
   SP = EC.space
@@ -561,7 +658,11 @@ function dress_fock_oppositespin(EC::ECInfo)
   save(EC,"dfock"*'O',dfockb)
 end
 
-"""dress integrals with singles"""
+"""
+    calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[])
+
+  Dress integrals with singles.
+"""
 function calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[])
   if ndims(T1b) != 2
     calc_dressed_ints(EC,T1a,T1a,'o','v','o','v')
@@ -576,7 +677,11 @@ function calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[])
   end
 end
 
-"""save non-dressed integrals in files instead of dressed integrals"""
+"""
+    pseudo_dressed_ints(EC::ECInfo, unrestricted = false)
+
+  Save non-dressed integrals in files instead of dressed integrals.
+"""
 function pseudo_dressed_ints(EC::ECInfo, unrestricted = false)
   #TODO write like in itf with chars as arguments, so three calls for three spin cases...
   t1 = time_ns()
@@ -630,8 +735,12 @@ function pseudo_dressed_ints(EC::ECInfo, unrestricted = false)
   end
 end
 
-""" Calculate closed-shell MP2 energy and amplitudes. 
-    Return (EMp2, T2) """
+""" 
+    calc_MP2(EC::ECInfo)
+
+  Calculate closed-shell MP2 energy and amplitudes. 
+  Return (EMp2, T2) 
+"""
 function calc_MP2(EC::ECInfo)
   T2 = update_doubles(EC,ints2(EC,"vvoo"), use_shift=false)
   EMp2 = calc_doubles_energy(EC,T2)
@@ -640,8 +749,12 @@ function calc_MP2(EC::ECInfo)
   return EMp2, T2
 end
 
-""" Calculate unrestricted MP2 energy and amplitudes. 
-    Return (EMp2, T2a, T2b, T2ab)"""
+""" 
+    calc_UMP2(EC::ECInfo, addsingles=true)
+
+  Calculate unrestricted MP2 energy and amplitudes. 
+  Return (EMp2, T2a, T2b, T2ab)
+"""
 function calc_UMP2(EC::ECInfo, addsingles=true)
   SP = EC.space
   T2a = update_doubles(EC,ints2(EC,"vvoo"), spincase=SCα, antisymmetrize = true, use_shift=false)
@@ -656,6 +769,12 @@ function calc_UMP2(EC::ECInfo, addsingles=true)
   return EMp2, T2a, T2b, T2ab
 end
 
+
+"""
+    method_name(T1, dc = false)
+  
+  Guess method name (CCSD/DCSD/CCD/DCD)
+"""
 function method_name(T1, dc = false)
   if dc
     name = "DC"
@@ -671,11 +790,12 @@ function method_name(T1, dc = false)
 end
 
 """ 
-calc D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}
+    calc_D2(EC::ECInfo, T1, T2, scalepp = false)
 
-return as D[pqij] 
+  Calculate D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}
+  Return as D[pqij] 
 
-if `scalepp`: D[ppij] elements are scaled by 0.5 (for triangular summation)
+  If `scalepp`: D[ppij] elements are scaled by 0.5 (for triangular summation)
 """
 function calc_D2(EC::ECInfo, T1, T2, scalepp = false)
   SP = EC.space
@@ -705,13 +825,19 @@ function calc_D2(EC::ECInfo, T1, T2, scalepp = false)
   return D2
 end
 
+""" 
+    calc_D2a(EC::ECInfo, T1a, T2a)
+
+  Calculate ^{αα}D^{ij}_{pq} = T^{ij}_{cd} + P_{ij}(T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl})
+  with P_{ij} X_{ij} = X_{ij} - X_{ji}.
+  Return as D[pqij] 
+"""
 function calc_D2a(EC::ECInfo, T1a, T2a)
   SP = EC.space
   norb = length(SP[':'])
   nocc = length(SP['o'])
   if length(T1a) > 0
     D2a = Array{Float64}(undef,norb,norb,nocc,nocc)
-    # D2a = zeros(norb,norb,nocc,nocc)
   else
     D2a = zeros(norb,norb,nocc,nocc)
   end
@@ -729,13 +855,19 @@ function calc_D2a(EC::ECInfo, T1a, T2a)
   return D2a
 end
 
+""" 
+    calc_D2b(EC::ECInfo, T1b, T2b)
+
+  Calculate ^{ββ}D^{ij}_{pq} = T^{ij}_{cd} + P_{ij}(T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl})
+  with P_{ij} X_{ij} = X_{ij} - X_{ji}.
+  Return as D[pqij] 
+"""
 function calc_D2b(EC::ECInfo, T1b, T2b)
   SP = EC.space
   norb = length(SP[':'])
   nocc = length(SP['O'])
   if length(T1b) > 0
     D2b = Array{Float64}(undef,norb,norb,nocc,nocc)
-    # D2b = zeros(norb,norb,nocc,nocc)
   else
     D2b = zeros(norb,norb,nocc,nocc)
   end
@@ -753,6 +885,14 @@ function calc_D2b(EC::ECInfo, T1b, T2b)
   return D2b
 end
 
+""" 
+    calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp = false)
+
+  Calculate ^{αβ}D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}
+  Return as D[pqij] 
+
+  If `scalepp`: D[ppij] elements are scaled by 0.5 (for triangular summation)
+"""
 function calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp = false)
   SP = EC.space
   norb = length(SP[':'])
@@ -760,7 +900,6 @@ function calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp = false)
   noccb = length(SP['O'])
   if length(T1a) > 0
     D2ab = Array{Float64}(undef,norb,norb,nocca,noccb)
-    # D2ab = zeros(norb,norb,nocca,noccb)
   else
     D2ab = zeros(norb,norb,nocca,noccb)
   end
@@ -783,7 +922,9 @@ function calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp = false)
 end
 
 """
-Calculate CCSD or DCSD residual.
+    calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
+
+  Calculate CCSD or DCSD closed-shell residual.
 """
 function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
   t1 = time_ns()
@@ -949,8 +1090,13 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
 
   return R1,R2
 end
+
 """
-Calculate (T) correction for CCSD
+    calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
+
+  Calculate (T) correction for closed-shell CCSD.
+
+  Return ( (T)-energy, [T]-energy))
 """
 function calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
   # <ab|ck>
@@ -1028,7 +1174,9 @@ function calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
 end
 
 """
-Calculate UCCSD or UDCSD residual.
+    calc_ccsd_resid(EC::ECInfo, T1a,T1b,T2a,T2b,T2ab,dc)
+
+  Calculate UCCSD or UDCSD residual.
 """
 function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   t1 = time_ns()
@@ -1412,7 +1560,9 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
 end
 
 """
-Calculate coupled cluster amplitudes.
+    calc_cc(EC::ECInfo, T1, T2, dc = false)
+
+Calculate closed-shell coupled cluster amplitudes.
 
 If length(T1) is 0 on input, no singles will be calculated.
 If dc: calculate distinguishable cluster.
@@ -1468,10 +1618,12 @@ function calc_cc(EC::ECInfo, T1, T2, dc = false)
 end
 
 """
-Calculate unrestricted coupled cluster amplitudes.
+    calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
 
-If length(T1a) && length(T1b) are 0 on input, no singles will be calculated.
-If dc: calculate distinguishable cluster.
+  Calculate unrestricted coupled cluster amplitudes.
+
+  If length(T1a) && length(T1b) are 0 on input, no singles will be calculated.
+  If dc: calculate distinguishable cluster.
 """
 function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
   println(method_name(T1a,dc))
@@ -1527,8 +1679,14 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
   return Eh, T1a, T1b, T2a, T2b, T2ab
 end
 
-#Charlotte start
-""" calculate DC-CCSDT"""
+""" 
+    calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
+
+  Calculate decomposed closed-shell DC-CCSDT amplitudes.
+
+  If `useT3`: (T) amplitudes from a preceding calculations will be used as starting guess.
+  If cc3: calculate CC3 amplitudes.
+"""
 function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
   calc_integrals_decomposition(EC)
   if useT3
@@ -1601,7 +1759,9 @@ end
 
 
 """
-generate end-of-block indices for auxiliary basis
+    get_endauxblks(naux, blocksize = 100)
+
+  Generate end-of-block indices for auxiliary basis (for loop over blocks).
 """
 function get_endauxblks(naux, blocksize = 100)
   nauxblks = naux ÷ blocksize
@@ -1613,7 +1773,9 @@ function get_endauxblks(naux, blocksize = 100)
 end
 
 """
-calculate dressed integrals for 3-index integrals
+    calc_dressed_3idx(EC,T1)
+
+  Calculate dressed integrals for 3-index integrals from file `pqP`.
 """
 function calc_dressed_3idx(EC,T1)
   pqPfile, pqP = mmap(EC, "pqP")
@@ -1649,6 +1811,11 @@ function calc_dressed_3idx(EC,T1)
   close(pqPfile)
 end
 
+"""
+    update_triples(EC,R3, use_shift = true)
+
+  Update decomposed triples amplitudes.
+"""
 function update_triples(EC,R3, use_shift = true)
   shift = use_shift ? EC.options.cc.shiftt : 0.0
   ΔT3 = deepcopy(R3)
@@ -1661,13 +1828,20 @@ function update_triples(EC,R3, use_shift = true)
 end
 
 """
-  calculate `simple` norm of triples (without contravariant!)
+    calc_triples_norm(T3)
+
+  Calculate a *simple* norm of triples (without contravariant!)
 """
 function calc_triples_norm(T3)
   @tensoropt NormT3 = T3[X,Y,Z] * T3[X,Y,Z]
   return NormT3
 end
 
+"""
+    add_to_singles_and_doubles_residuals(EC,R1,R2)
+
+  Add contributions from triples to singles and doubles residuals.
+"""
 function add_to_singles_and_doubles_residuals(EC,R1,R2)
   SP = EC.space
   ooPfile, ooP = mmap(EC,"d_ooP")
@@ -1705,7 +1879,9 @@ function add_to_singles_and_doubles_residuals(EC,R1,R2)
 end
 
 """
-  decompose (pq|rs) as (pq|P)(P|rs)
+    calc_integrals_decomposition(EC::ECInfo)
+
+  Decompose (pq|rs) as (pq|P)(P|rs) and store as `pqP`.
 """
 function calc_integrals_decomposition(EC::ECInfo)
   pqrs = permutedims(ints2(EC,"::::",SCα),(1,3,2,4))
@@ -1732,9 +1908,11 @@ function calc_integrals_decomposition(EC::ECInfo)
 end
 
 """
-  eigen decompose symmetric doubles T2[ai,bj] matrix: 
-  T^ij_ab = U^iX_a * S_XY * U^jY_b δ_XY
-  return U^iX_a for S > tol
+    eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
+
+  Eigenvector-decompose symmetric doubles T2[ai,bj] matrix: 
+  T^ij_ab = U^iX_a * S_XY * U^jY_b δ_XY.
+  Return U^iX_a for S > tol
 """
 function eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
   Sval, U = eigen(Symmetric(-T2mat))
@@ -1751,8 +1929,10 @@ function eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
 end
 
 """
-  decompose A as U^iX_a * S * Vt
-  return U^iX_a for S > tol
+    svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
+
+  SVD-decompose A as U^iX_a * S * Vt.
+  Return U^iX_a for S > tol
 """
 function svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
   U, S, = svd(Amat)
@@ -1771,8 +1951,10 @@ function svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
 end
 
 """
-  iteratively decompose A as U^iX_a * S * Vt
-  return U^iX_a for first naux S
+    iter_svd_decompose(Amat, nvirt, nocc, naux)
+
+  Iteratively decompose A as U^iX_a * S * Vt.
+  Return U^iX_a for first naux S
 """
 function iter_svd_decompose(Amat, nvirt, nocc, naux)
   # U, S2, Vt = tsvd(Amat, naux )
@@ -1787,8 +1969,10 @@ function iter_svd_decompose(Amat, nvirt, nocc, naux)
 end
 
 """ 
-  diagonalize ϵv - ϵo transformed with UaiX (for update)
-  return eigenvalues and rotated UaiX
+    rotate_U2pseudocanonical(EC::ECInfo, UaiX)
+
+  Diagonalize ϵv - ϵo transformed with UaiX (for update).
+  Return eigenvalues and rotated UaiX
 """
 function rotate_U2pseudocanonical(EC::ECInfo, UaiX)
   SP = EC.space
@@ -1809,8 +1993,12 @@ function rotate_U2pseudocanonical(EC::ECInfo, UaiX)
 end
 
 """
-  decompose T^ijk_abc as U^iX_a * U^jY_b * U^kZ_c * T_XYZ
-  compute T^i_aXY and decompose D^ij_ab = (T^i_aXY T^j_bXY) to get U^iX_a
+    calc_triples_decomposition_without_triples(EC::ECInfo, T2)
+
+  Decompose T^{ijk}_{abc} as U^{iX}_a * U^{jY}_b * U^{kZ}_c * T_{XYZ} 
+  without explicit calculation of T^{ijk}_{abc}.
+
+  Compute perturbative T^i_{aXY} and decompose D^{ij}_{ab} = (T^i_{aXY} T^j_{bXY}) to get U^{iX}_a.
 """
 function calc_triples_decomposition_without_triples(EC::ECInfo, T2)
   println("T^ijk_abc-free-decomposition")
@@ -1834,7 +2022,9 @@ function calc_triples_decomposition_without_triples(EC::ECInfo, T2)
 end
 
 """
-  decompose T^ijk_abs as U^iX_a * U^jY_b * U^kZ_c * T_XYZ
+    calc_triples_decomposition(EC::ECInfo)
+
+  Decompose T^{ijk}_{abc} as U^{iX}_a * U^{jY}_b * U^{kZ}_c * T_{XYZ}.
 """
 function calc_triples_decomposition(EC::ECInfo)
   println("T^ijk_abc-decomposition")
@@ -1879,8 +2069,10 @@ function calc_triples_decomposition(EC::ECInfo)
 end
 
 """
-  calculate D^ij_ab = T^i_aXY T^j_bXY using half-decomposed perturbative triple amplitudes 
-  T^i_aXY from T2 (and UvoX)
+    calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX)
+
+  Calculate D^{ij}_{ab} = T^i_{aXY} T^j_{bXY} using half-decomposed perturbative triple amplitudes 
+  T^i_{aXY} from T2 (and UvoX)
 """
 function calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX)
   voPfile, voP = mmap(EC,"d_voP")
@@ -1940,6 +2132,11 @@ function calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX)
   return D2
 end
 
+"""
+    calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
+
+  Calculate decomposed triples DC-CCSDT or CC3 residuals.
+"""
 function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   t1 = time_ns()
   UvoX = load(EC,"UvoX")
@@ -2057,9 +2254,4 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   
 end
 
-
-#Erklärung für save Funktion: save(EC, NamedesFiles,dasgespeichertwerdensoll, zuspeichernder Tensor)
-
-#Charlotte end
-
 end #module
diff --git a/src/cc_tests.jl b/src/cc_tests.jl
index 5d7f9a9..e98c155 100644
--- a/src/cc_tests.jl
+++ b/src/cc_tests.jl
@@ -1,6 +1,8 @@
 
 """
-  compare to 4-idx dressed integrals
+    test_dressed_ints(EC,T1)
+
+  Compare 3-idx dressed integrals to 4-idx dressed integrals.
 """
 function test_dressed_ints(EC,T1)
   calc_dressed_ints(EC,T1)
@@ -32,7 +34,11 @@ function test_dressed_ints(EC,T1)
   close(ooPfile)
 end
 
-# test R1(T3) and R2(T3)
+"""
+    test_add_to_singles_and_doubles_residuals(R1,R2,T1,T2)
+
+  Test R1(T3) and R2(T3)
+"""
 function test_add_to_singles_and_doubles_residuals(R1,R2,T1,T2) 
   @tensoropt ETb3 = (2.0*T2[a,b,i,j] - T2[b,a,i,j]) * R2[a,b,i,j]
   println("ETb3: ",ETb3)
@@ -40,6 +46,11 @@ function test_add_to_singles_and_doubles_residuals(R1,R2,T1,T2)
   println("ETT1: ",ETT1)
 end
 
+"""
+    test_calc_pertT_from_T3(EC,T3)
+
+  Test [T]
+"""
 function test_calc_pertT_from_T3(EC::ECInfo, T3)
   nocc = length(EC.space['o'])
   nvirt = length(EC.space['v'])
@@ -62,7 +73,11 @@ function test_calc_pertT_from_T3(EC::ECInfo, T3)
   println("Enb3: ",Enb3)
 end
 
-#UaiX Test
+"""
+    test_UaiX(EC,UaiX)
+
+  Test UaiX
+"""
 function test_UaiX(EC::ECInfo, UaiX)
   nocc = length(EC.space['o'])
   nvirt = length(EC.space['v'])
diff --git a/src/dfdump.jl b/src/dfdump.jl
index d102759..466f28a 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -1,3 +1,4 @@
+""" generate fcidump using df integrals and store in dumpfile """
 module DfDump
 using LinearAlgebra, TensorOperations
 using ..ElemCo.ECInfos
@@ -8,6 +9,11 @@ using ..ElemCo.TensorTools
 
 export dfdump
 
+"""
+    generate_basis(ms::MSys)
+
+  Generate basis sets for integral calculations.
+"""
 function generate_basis(ms::MSys)
   # TODO: use element-specific basis!
   aobasis = lowercase(ms.atoms[1].basis["ao"].name)
@@ -17,6 +23,11 @@ function generate_basis(ms::MSys)
   return bao,bfit
 end
 
+"""
+    generate_integrals(EC::ECInfo, fdump::FDump, cMO)
+
+  Generate `int2`, `int1` and `int0` integrals for fcidump.
+"""
 function generate_integrals(EC::ECInfo, fdump::FDump, cMO)
   @assert !fdump.uhf # TODO: uhf
   bao,bfit = generate_basis(EC.ms)
@@ -42,7 +53,12 @@ function generate_integrals(EC::ECInfo, fdump::FDump, cMO)
   fdump.int0 = nuclear_repulsion(EC.ms)
 end
 
-""" generate fcidump using df integrals and store in dumpfile """
+""" 
+    dfdump(EC::ECInfo, cMO, dumpfile = "FCIDUMP")
+
+  Generate fcidump using df integrals and store in dumpfile.
+  If dumpfile is empty, don't write to fcidump file, store in EC.fd.
+"""
 function dfdump(EC::ECInfo, cMO, dumpfile = "FCIDUMP")
   println("generating fcidump $dumpfile")
   nelec = guess_nelec(EC.ms)
diff --git a/src/dfhf.jl b/src/dfhf.jl
index 49d7bee..8bf92aa 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -8,7 +8,11 @@ using ..ElemCo.TensorTools
 
 export dfhf, GuessType, GUESS_HCORE, GUESS_SAD
 
-""" integral direct df-hf """ 
+""" 
+    dffock(EC::ECInfo, cMO, bao, bfit)
+
+  Compute closed-shell DF-HF Fock matrix (integral direct).
+"""
 function dffock(EC,cMO,bao,bfit)
   pqP = ERI_2e3c(bao,bfit)
   PL = load(EC,"PL")
@@ -44,7 +48,12 @@ function dffock(EC,cMO,bao,bfit)
   return fock
 end
 
-""" cholesky decomposed integrals df-hf """
+"""
+    dffock(EC::ECInfo, cMO)
+
+  Compute closed-shell DF-HF Fock matrix 
+  (using precalculated Cholesky-decomposed integrals).
+"""
 function dffock(EC,cMO)
   occ2 = intersect(EC.space['o'],EC.space['O'])
   occ1o = setdiff(EC.space['o'],occ2)
@@ -70,6 +79,11 @@ function dffock(EC,cMO)
   return fock
 end
 
+"""
+    generate_basis(ms::MSys)
+
+  Generate basis sets for AO and JK fitting.
+"""
 function generate_basis(ms::MSys)
   # TODO: use element-specific basis!
   aobasis = lowercase(ms.atoms[1].basis["ao"].name)
@@ -79,6 +93,13 @@ function generate_basis(ms::MSys)
   return bao,bfit
 end
 
+"""
+    generate_integrals(EC::ECInfo; save3idx = true)
+
+  Generate integrals for DF-HF.
+  If save3idx is true, save Cholesky-decomposed 3-index integrals, 
+  otherwise save pseudo-square-root-inverse Cholesky decomposition.
+"""
 function generate_integrals(EC::ECInfo; save3idx = true)
   bao,bfit = generate_basis(EC.ms)
   save(EC,"sao",overlap(bao))
@@ -97,13 +118,23 @@ end
 
 @enum GuessType GUESS_HCORE GUESS_SAD GUESS_GWH GUESS_ORB
 
+"""
+    guess_hcore(EC::ECInfo)
+
+  Guess MO coefficients from core Hamiltonian.
+"""
 function guess_hcore(EC::ECInfo)
   hsmall = load(EC,"hsmall")
   sao = load(EC,"sao")
   ϵ,cMO = eigen(Hermitian(hsmall),Hermitian(sao))
   return cMO
 end
-
+  
+"""
+    guess_sad(EC::ECInfo)
+  
+  Guess MO coefficients from atomic densities.
+"""
 function guess_sad(EC::ECInfo)
   # minao = "ano-rcc-mb"
   minao = "ano-r0"
@@ -125,6 +156,11 @@ function guess_gwh(EC::ECInfo)
   error("not implemented yet")
 end
 
+"""
+    guess_orb(EC::ECInfo, guess::GuessType)
+
+  Calculate starting guess for MO coefficients.
+"""
 function guess_orb(EC::ECInfo, guess::GuessType)
   if guess == GUESS_HCORE
     return guess_hcore(EC)
@@ -139,6 +175,11 @@ function guess_orb(EC::ECInfo, guess::GuessType)
   end
 end
 
+"""
+    dfhf(EC::ECInfo; direct = false, guess = GUESS_SAD)
+
+  Perform closed-shell DF-HF calculation.
+"""
 function dfhf(EC::ECInfo; direct = false, guess = GUESS_SAD)
   println("DF-HF")
   diis = Diis(EC.scr)
diff --git a/src/diis.jl b/src/diis.jl
index 953ef5d..1d020e6 100644
--- a/src/diis.jl
+++ b/src/diis.jl
@@ -1,12 +1,16 @@
-#!/usr/bin/env julia
-
+"""
+  DIIS module for iterative solvers
+"""
 module DIIS
 using LinearAlgebra
 using Parameters
-using ..ElemCo.MyIO
+using ..ElemCo.MIO
 
 export Diis, perform
 
+"""
+  DIIS object
+"""
 mutable struct Diis
   scr::String
   maxdiis::Int
@@ -23,23 +27,56 @@ mutable struct Diis
   end
 end
 
+"""
+    saveamps(diis::Diis,vecs,ipos)
+
+  Save vectors to file (replacing previous vectors at position `ipos`).
+"""
 function saveamps(diis::Diis,vecs,ipos)
   miosave(diis.ampfiles[ipos],vecs...)
 end
 
+"""
+    saveres(diis::Diis,vecs,ipos)
+
+  Save residuals to file (replacing previous residuals at position `ipos`).
+"""
 function saveres(diis::Diis,vecs,ipos)
   miosave(diis.resfiles[ipos],vecs...)
 end
+
+"""
+    loadvecs(file)
+
+  Load vectors from file.
+"""
 function loadvecs(file)
   return mioload(file, array_of_arrays = true)
 end
+
+"""
+    loadamps(diis::Diis,ipos)
+
+  Load vectors from file at position `ipos`.
+"""
 function loadamps(diis::Diis,ipos)
   return loadvecs(diis.ampfiles[ipos])
 end
+
+"""
+    loadres(diis::Diis,ipos)
+
+  Load residuals from file at position `ipos`.
+"""
 function loadres(diis::Diis,ipos)
   return loadvecs(diis.resfiles[ipos])
 end
 
+"""
+    combine(diis::Diis,vecfiles,coeffs)
+
+  Combine vectors from files with coefficients.
+"""
 function combine(diis::Diis,vecfiles,coeffs)
   outvecs = coeffs[1] * loadvecs(vecfiles[1])
   for i in 2:diis.nDim
@@ -48,6 +85,11 @@ function combine(diis::Diis,vecfiles,coeffs)
   return outvecs
 end
 
+"""
+    perform(diis::Diis,Amps, Res)
+
+  Perform DIIS.
+"""
 function perform(diis::Diis,Amps, Res)
   if diis.nDim < diis.maxdiis
     diis.nDim += 1
diff --git a/src/dump.jl b/src/dump.jl
index faf0c4b..d502c7b 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -23,9 +23,10 @@ const FDUMP_OPTIONAL=["IUHF", "ST", "III"]
 const FDUMP_KEYS=["NORB", "NELEC", "MS2", "ISYM", "ORBSYM" ]
 
 """
-molecular integrals 
+Molecular integrals 
 
-the 2-e integrals are stored in the physcal notation: int2[pqrs] = <pq|rs>
+The 2-e integrals are stored in the physicists' notation: int2[pqrs] = <pq|rs>
+and for `triang` the last two indices are stored as a single upper triangular index (r <= s)
 """
 @with_kw mutable struct FDump
   int2::Array{Float64} = []
@@ -43,12 +44,24 @@ the 2-e integrals are stored in the physcal notation: int2[pqrs] = <pq|rs>
   uhf::Bool = false
 end
 
-"""spin-free fcidump"""
+"""
+    FDump(int2::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict)
+
+  Spin-free fcidump
+"""
 FDump(int2::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict) = FDump(int2,[],[],[],int1,[],[],int0,head)
-"""spin-polarized fcidump"""
+"""
+    FDump(int2aa::Array{Float64},int2bb::Array{Float64},int2ab::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict)
+
+  Spin-polarized fcidump
+"""
 FDump(int2aa::Array{Float64},int2bb::Array{Float64},int2ab::Array{Float64},int1a::Array{Float64},int1b::Array{Float64},int0::Float64,head::Dict) = FDump([],int2aa,int2bb,int2ab,[],int1a,int1b,int0,head)
 
-"""create a new FDump object"""
+"""
+    FDump(norb,nelec;ms2=0,isym=1,orbsym=[],uhf=false,simtra=false,triang=true)
+
+  Create a new FDump object
+"""
 function FDump(norb,nelec;ms2=0,isym=1,orbsym=[],uhf=false,simtra=false,triang=true)
   fd = FDump()
   fd.head["NORB"] = [norb]
@@ -67,14 +80,27 @@ function FDump(norb,nelec;ms2=0,isym=1,orbsym=[],uhf=false,simtra=false,triang=t
   return fd
 end
 
-"""return true if the object is a non-empty FDump"""
+"""
+    fd_exists(fd::FDump)
+
+  Return true if the object is a non-empty FDump
+"""
 function fd_exists(fd::FDump)
   return !isempty(fd.head)
 end
 
+"""
+    SpinCase
+
+  Spin cases for uhf fcidump
+"""
 @enum SpinCase SCα SCβ SCαβ
 
-"""return 1-e⁻ integrals """
+"""
+    integ1(fd::FDump,spincase::SpinCase = SCα)
+
+  Return 1-e⁻ integrals (for UHF fcidump: for `spincase`).
+"""
 function integ1(fd::FDump,spincase::SpinCase = SCα)
   if !fd.uhf
     return fd.int1
@@ -85,7 +111,11 @@ function integ1(fd::FDump,spincase::SpinCase = SCα)
   end
 end
 
-"""return 2-e⁻ integrals """
+"""
+    integ2(fd::FDump,spincase::SpinCase = SCα)
+
+  Return 2-e⁻ integrals (for UHF fcidump: for `spincase`).
+"""
 function integ2(fd::FDump,spincase::SpinCase = SCα)
   if !fd.uhf
     return fd.int2
@@ -99,7 +129,9 @@ function integ2(fd::FDump,spincase::SpinCase = SCα)
 end
 
 """
-read ascii file (possibly with integrals in npy files)
+    read_fcidump(fcidump::String)
+
+  Read ascii file (possibly with integrals in npy files).
 """
 function read_fcidump(fcidump::String)
   fdf = open(fcidump)
@@ -122,7 +154,11 @@ function read_fcidump(fcidump::String)
   return fd
 end
 
-"""read header of fcidump file"""
+"""
+    read_header(fdfile::IOStream)
+
+  Read header of fcidump file.
+"""
 function read_header(fdfile)
   # put some defaults...
   head = Dict()
@@ -188,7 +224,11 @@ function read_header(fdfile)
 end
 
 
-"""read integrals from npy files"""
+"""
+    read_integrals!(fd::FDump, dir::AbstractString)
+
+  Read integrals from npy files.
+"""
 function read_integrals!(fd::FDump, dir::AbstractString)
   println("Read npy files")
   if !fd.uhf
@@ -207,31 +247,59 @@ function read_integrals!(fd::FDump, dir::AbstractString)
   fd.int0 = headvar(fd, "ENUC")
 end
 
-""" return upper triangular index from two indices i1 <= i2 """
+""" 
+    uppertriangular(i1,i2)
+
+  Return upper triangular index from two indices i1 <= i2.
+"""
 function uppertriangular(i1,i2)
   return i1+i2*(i2-1)÷2
 end
-""" return upper triangular index from three indices i1 <= i2 <= i3 """
+
+""" 
+    uppertriangular(i1,i2,i3)
+
+  Return upper triangular index from three indices i1 <= i2 <= i3.
+"""
 function uppertriangular(i1,i2,i3)
   return i1+i2*(i2-1)÷2+(i3+1)*i3*(i3-1)÷6
 end
 
-""" return range for the upper triangular index (i1 <= i2) for a given i2 """
+""" 
+    uppertriangular_range(i2)
+
+  Return range for the upper triangular index (i1 <= i2) for a given i2. 
+"""
 function uppertriangular_range(i2)
   return (i2*(i2-1)÷2+1):(i2*(i2+1)÷2)
 end
-""" return index of diagonal of upper triangular index (i1 <= i2) for a given i2 """
+
+""" 
+    uppertriangular_diagonal(i2)
+
+  Return index of diagonal of upper triangular index (i1 <= i2) for a given i2. 
+"""
 function uppertriangular_diagonal(i2)
   return (i2*(i2+1)÷2)
 end
-""" return range for the upper triangular index without diagonal (i1 < i2) for a given i2 """
+
+""" 
+    strict_uppertriangular_range(i2)
+
+  Return range for the upper triangular index (i1 <= i2) without diagonal (i1 < i2) for a given i2. 
+"""
 function strict_uppertriangular_range(i2)
   return (i2*(i2-1)÷2+1):(i2*(i2+1)÷2-1)
 end
 
-"""for not ab: particle symmetry is assumed.
-   Integrals are stored in physcal notation.
-   if triang: the last two indices are stored as a single upper triangular index
+"""
+    set_int2!(int2::AbstractArray,i1,i2,i3,i4,integ,triang,simtra,ab)
+
+  Set 2-e integral in `int2` array to `integ` considering permutational symmetries.
+
+  For not `ab`: particle symmetry is assumed.
+  Integrals are stored in physicists' notation.
+  If `triang`: the last two indices are stored as a single upper triangular index.
 """
 function set_int2!(int2::AbstractArray,i1,i2,i3,i4,integ,triang,simtra,ab)
   if triang
@@ -299,7 +367,11 @@ function set_int1!(int1, i1, i2, integ, simtra)
   end
 end
 
-"""read integrals from fcidump file"""
+"""
+    read_integrals!(fd::FDump, fdfile::IOStream)
+
+  Read integrals from fcidump file
+"""
 function read_integrals!(fd::FDump, fdfile::IOStream)
   norb = headvar(fd, "NORB")
   simtra = (headvar(fd, "ST") > 0)
@@ -373,8 +445,12 @@ function read_integrals!(fd::FDump, fdfile::IOStream)
   end
 end
 
-"""check header for the key, return value if a list, 
-or the element or nothing if not there"""
+"""
+    headvar(head::Dict, key::String)
+
+  Check header for `key``, return value if a list, 
+  or the element or nothing if not there.
+"""
 function headvar(head::Dict, key::String)
   val = get(head, key, nothing)
   if isnothing(val)
@@ -386,13 +462,21 @@ function headvar(head::Dict, key::String)
   end
 end
 
-"""check header for the key, return value if a list, 
-or the element or nothing if not there"""
+"""
+    headvar(fd::FDump, key::String)
+
+  Check header for `key``, return value if a list, 
+  or the element or nothing if not there.
+"""
 function headvar(fd::FDump, key::String )
   return headvar(fd.head, key)
 end
 
-"""mmap integral file (from head[key])"""
+"""
+    mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString)
+
+  Memory-map integral file (from head[key])
+"""
 function mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString)
   file = headvar(fd, key)
   if isnothing(file)
@@ -405,6 +489,11 @@ function mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString)
   return mnpymmap(file)
 end
 
+"""
+    write_fcidump(fd::FDump, fcidump::String, tol=1e-12)
+
+  Write fcidump file.
+"""
 function write_fcidump(fd::FDump, fcidump::String, tol=1e-12)
   fdf = open(fcidump,"w")
   write_header(fd,fdf)
@@ -412,6 +501,11 @@ function write_fcidump(fd::FDump, fcidump::String, tol=1e-12)
   close(fdf)
 end
 
+"""
+    write_header(fd::FDump, fdf)
+
+  Write header of fcidump file.
+"""
 function write_header(fd::FDump, fdf)
   println(fdf, "&FCI")
   for key in FDUMP_KEYS
@@ -432,10 +526,20 @@ function write_header(fd::FDump, fdf)
   println(fdf, "/")
 end
 
+"""
+    print_int_value(fdf, integ, i1, i2, i3, i4)
+
+  Print integral value to fdf file.
+"""
 function print_int_value(fdf, integ, i1, i2, i3, i4)
   @printf(fdf, "%23.15e %3i %3i %3i %3i\n", integ, i1, i2, i3, i4)
 end
 
+"""
+    write_integrals(fd::FDump, fdf, tol)
+
+  Write integrals to fdf file.
+"""
 function write_integrals(fd::FDump, fdf, tol)
   simtra = (headvar(fd, "ST") > 0)
   if !fd.uhf
@@ -456,6 +560,11 @@ function write_integrals(fd::FDump, fdf, tol)
   print_int_value(fdf,fd.int0,0,0,0,0)
 end
 
+"""
+    write_integrals2(int2, fdf, tol, triang, simtra)
+
+  Write 2-e integrals to fdf file.
+"""
 function write_integrals2(int2, fdf, tol, triang, simtra)
   norb = size(int2,1)
   if triang
@@ -550,6 +659,11 @@ function write_integrals2ab(int2, fdf, tol, simtra)
   end
 end
 
+"""
+    write_integrals1(int1, fdf, tol, simtra)
+
+  Write 1-e integrals to fdf file.
+"""
 function write_integrals1(int1, fdf, tol, simtra)
   norb = size(int1,1)
   if simtra
@@ -574,8 +688,13 @@ function write_integrals1(int1, fdf, tol, simtra)
   end
 end
 
-""" transform integrals to new basis using Tl and Tr transformation matrices. 
-    For UHF fcidump, Tl and Tr are arrays of matrices for α and β spin."""
+""" 
+    transform_fcidump(fd::FDump, Tl::AbstractArray, Tr::AbstractArray)
+
+  Transform integrals to new basis using Tl and Tr transformation matrices. 
+  For UHF fcidump, Tl and Tr are arrays of matrices for α and β spin.
+  If Tl and Tr are arrays of arrays, then the function transforms rhf fcidump to uhf fcidump.
+"""
 function transform_fcidump(fd::FDump, Tl::AbstractArray, Tr::AbstractArray) 
   if length(Tl) == 2 && typeof(Tl[1]) <: AbstractArray
     genuhfdump = true
@@ -606,9 +725,13 @@ function transform_fcidump(fd::FDump, Tl::AbstractArray, Tr::AbstractArray)
   end
 end
 
-"""transform 2-e integrals to new basis 
-   <pq|rs> = <p'q'|r's'> * Tl[p',p] * Tl2[q',q] * Tr[r',r] * Tr2[s',s]
-   if triang: the last two indices are stored as a single upper triangular index
+"""
+    transform_int2(int2::AbstractArray, Tl::AbstractArray, Tl2::AbstractArray, 
+                   Tr::AbstractArray, Tr2::AbstractArray, triang_in, triang_out)
+
+  Transform 2-e integrals to new basis using `Tl`/`Tl2` and `Tr`/`Tr2` transformation matrices.
+  <pq|rs> = <p'q'|r's'> * Tl[p',p] * Tl2[q',q] * Tr[r',r] * Tr2[s',s]
+  If `triang`: the last two indices are stored as a single upper triangular index.
 """
 function transform_int2(int2::AbstractArray, Tl::AbstractArray, Tl2::AbstractArray, 
                         Tr::AbstractArray, Tr2::AbstractArray, triang_in, triang_out)
@@ -660,7 +783,11 @@ function transform_int2(int2::AbstractArray, Tl::AbstractArray, Tl2::AbstractArr
   return int2t
 end
 
-""" transform 1-el. integrals """
+""" 
+    transform_int1(int1::AbstractArray, Tl::AbstractArray,  Tr::AbstractArray)
+
+  Transform 1-e integrals to new basis using `Tl` and `Tr` transformation matrices.
+"""
 function transform_int1(int1::AbstractArray, Tl::AbstractArray,  Tr::AbstractArray)
   @tensoropt int1t[p,q] := int1[p',q'] * Tl[p',p] * Tr[q',q]
   return int1t
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index e7d2f48..792ddaa 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -1,4 +1,4 @@
-""" various global infos """
+""" Various global infos """
 module ECInfos
 using Parameters
 using ..ElemCo.AbstractEC
@@ -9,6 +9,12 @@ using ..ElemCo.MSystem
 export ECInfo, setup!, set_options!, parse_orbstring, get_occvirt
 
 include("options.jl")
+
+"""
+    ECInfo
+
+  Global information for `ElemCo`.
+"""
 @with_kw mutable struct ECInfo <: AbstractECInfo
   """ path to scratch directory """
   scr::String = joinpath(tempdir(),"elemcojlscr")
@@ -45,7 +51,11 @@ include("options.jl")
   ϵvb::Array{Float64} = Float64[]
 end
 
-""" setup ECInfo """
+""" 
+    setup!(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, ms2=0)
+
+  Setup ECInfo from fcidump or molecular system.
+"""
 function setup!(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, ms2=0)
   t1 = time_ns()
   # create scratch directory
@@ -80,7 +90,11 @@ function setup!(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, m
   EC.noccb = length(SP['O'])
 end
 
-""" set options using keyword arguments """
+""" 
+    set_options!(opt; kwargs...)
+
+  Set options for option `opt` using keyword arguments.
+"""
 function set_options!(opt; kwargs...)
   for (key,value) in kwargs
     if hasproperty(opt, key)
@@ -92,9 +106,11 @@ function set_options!(opt; kwargs...)
 end
 
 """
-parse a string specifying some list of orbitals, e.g., 
-`-3+5-8+10-12` → `[1 2 3 5 6 7 8 10 11 12]`
-or use ':' and ';' instead of '-' and '+', respectively
+    parse_orbstring(orbs::String; orbsym = Vector{Int})
+
+  Parse a string specifying some list of orbitals, e.g., 
+  `-3+5-8+10-12` → `[1 2 3 5 6 7 8 10 11 12]`
+  or use ':' and ';' instead of '-' and '+', respectively.
 """
 function parse_orbstring(orbs::String; orbsym = Vector{Int})
   # make it in julia syntax
@@ -141,8 +157,10 @@ function parse_orbstring(orbs::String; orbsym = Vector{Int})
 end
 
 """
-convert a symorb (like 1.3 [orb.sym]) to an orbital number.
-If no sym given, just return the orbital number converted to Int.
+    symorb2orb(symorb::SubString, symoffset::Vector{Int})
+
+  Convert a symorb (like 1.3 [orb.sym]) to an orbital number.
+  If no sym given, just return the orbital number converted to Int.
 """
 function symorb2orb(symorb::SubString, symoffset::Vector{Int})
   if occursin(".",symorb)
@@ -157,9 +175,11 @@ function symorb2orb(symorb::SubString, symoffset::Vector{Int})
 end
 
 """
-use a +/- string to specify the occupation. If occbs=="-", the occupation from occas is used (closed-shell).
-if both are "-", the occupation is deduced from nelec.
-the optional argument orbsym is a vector with length norb of orbital symmetries (1 to 8) for each orbital.
+    get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym = Vector{Int})
+
+  Use a +/- string to specify the occupation. If `occbs`=="-", the occupation from `occas` is used (closed-shell).
+  If both are "-", the occupation is deduced from `nelec` and `ms2`.
+  The optional argument `orbsym` is a vector with length norb of orbital symmetries (1 to 8) for each orbital.
 """
 function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym = Vector{Int})
   if occas != "-"
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index 7fd78ea..e7f9a61 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -1,4 +1,4 @@
-""" Specify ecmethods """
+""" Specify methods available for electron-correlation calculations"""
 module ECMethods
 
 export ECMethod, ExcType, NoExc, FullExc, PertExc, PertExcIter
diff --git a/src/elements.jl b/src/elements.jl
index 4d216ba..af35760 100644
--- a/src/elements.jl
+++ b/src/elements.jl
@@ -124,6 +124,11 @@ const ELEMENTS = Dict(
   "OG" =>[118, 294.0   , "Oganesson"  , "[RN]5f^14 6d^10 7s^2 7p^6", "[RN]5f^14 6d^10", "[XE]"]
   )
 
+"""
+    nuclear_charge_of_center(elem::AbstractString)
+
+  Return the nuclear charge of the element.
+"""
 function nuclear_charge_of_center(elem::AbstractString)
   return get(ELEMENTS, uppercase(elem), [0])[1]
 end
@@ -132,19 +137,29 @@ const SUBSHELLS_NAMES = "spdfghi"
 
 const SUBSHELL2L = Dict('s'=>0,'p'=>1,'d'=>2,'f'=>3,'g'=>4,'h'=>5,'i'=>6)
 
-"""return the number of orbitals in the shell"""
+"""
+    n_orbitals_in_subshell(shell::Char)
+
+  Return the number of orbitals in the subshell.
+"""
 n_orbitals_in_subshell(shell::Char) = 2*SUBSHELL2L[shell]+1
 n_orbitals_in_subshell(lnum::Int) = 2*lnum+1
 
-""" occupation of the subshell with quantum numbers n and l"""
+""" 
+  Occupation of the subshell with quantum numbers n and l.
+"""
 struct SubShell
   n::Int
   l::Int
   nel::Int
 end
 
-""" parse the electron configuration string and return the number of electrons in each subshell
-    e.g. "[He] 2s^2 2p^6 3s^2 3p^6" -> [SubShell(1,0,2), SubShell(2,0,2), SubShell(2,1,6), SubShell(3,0,2), SubShell(3,1,6)] """
+""" 
+    parse_electron_configuration(e::AbstractString)
+
+  Parse the electron configuration string and return the number of electrons in each subshell.
+  e.g. "[He] 2s^2 2p^6 3s^2 3p^6" -> [SubShell(1,0,2), SubShell(2,0,2), SubShell(2,1,6), SubShell(3,0,2), SubShell(3,1,6)] 
+"""
 function parse_electron_configuration(e::AbstractString)
   subshells = SubShell[]
   if e == ""
@@ -165,9 +180,13 @@ function parse_electron_configuration(e::AbstractString)
   return subshells
 end
 
-""" distribute electrons among first atomic orbitals in nsh4l[1]s nsh4l[2]p nsh4l[3]d nsh4l[4]f... order
-    considering the Hund's rule and electron configuration of the atom.
-    Average occupations to account for the spin degeneracy and hybridization."""
+""" 
+    electron_distribution(elem::AbstractString, nsh4l::Vector{Int})
+
+  Distribute electrons among first atomic orbitals in nsh4l[1]s nsh4l[2]p nsh4l[3]d nsh4l[4]f... order
+  considering the Hund's rule and electron configuration of the atom.
+  Average occupations to account for the spin degeneracy and hybridization.
+"""
 function electron_distribution(elem::AbstractString, nsh4l::Vector{Int})
   eldist = Float64[]
   n = nuclear_charge_of_center(elem)
diff --git a/src/fock.jl b/src/fock.jl
index 5d1c0a6..b568464 100644
--- a/src/fock.jl
+++ b/src/fock.jl
@@ -14,7 +14,11 @@ using ..ElemCo.FciDump
 
 export gen_fock, gen_ufock, gen_density_matrix
 
-""" calc closed-shell fock matrix """
+""" 
+    gen_fock(EC::ECInfo)
+
+  Calculate closed-shell fock matrix from FCIDump integrals. 
+"""
 function gen_fock(EC::ECInfo)
   @tensoropt fock[p,q] := integ1(EC.fd,SCα)[p,q] + 2.0*ints2(EC,":o:o",SCα)[p,i,q,i] - ints2(EC,":oo:",SCα)[p,i,i,q]
   ϵ = diag(fock)
@@ -24,7 +28,11 @@ function gen_fock(EC::ECInfo)
   return fock, ϵo, ϵv
 end
 
-""" calc uhf fock matrix """
+""" 
+    gen_fock(EC::ECInfo, spincase::SpinCase)
+
+  Calculate UHF fock matrix from FCIDump integrals. 
+"""
 function gen_fock(EC::ECInfo, spincase::SpinCase)
   @tensoropt fock[p,q] := integ1(EC.fd,spincase)[p,q] 
   if spincase == SCα
@@ -57,8 +65,11 @@ function gen_fock(EC::ECInfo, spincase::SpinCase)
   return fock, ϵo, ϵv
 end
 
-""" generate D_{μν}=C^l_{μi} C^r_{νi} with i defined by occvec
-    Only real part of D is kept.
+""" 
+    gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occvec)
+
+  Generate D_{μν}=C^l_{μi} C^r_{νi} with i defined by occvec
+  Only real part of D is kept.
 """ 
 function gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occvec)
   CMOlo = CMOl[:,occvec]
@@ -72,7 +83,11 @@ function gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray
   return denr
 end
 
-""" calc fock matrix for non-fcidump orbitals """
+""" 
+    gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)
+
+  Calculate closed-shell fock matrix from FCIDump integrals and orbitals `CMOl`, `CMOr`. 
+"""
 function gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)
   @assert EC.space['o'] == EC.space['O'] # closed-shell
   occ2 = EC.space['o']
@@ -85,7 +100,12 @@ function gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)
   return fock
 end
 
-""" calc UHF fock matrix for non-fcidump orbitals """
+""" 
+    gen_fock(EC::ECInfo, spincase::SpinCase, CMOl::AbstractArray, CMOr::AbstractArray)
+
+  Calculate UHF fock matrix from FCIDump integrals for `spincase` and orbitals `CMOl`, `CMOr` and
+  orbitals for the opposite-spin `CMOlOS` and `CMOrOS`. 
+"""
 function gen_fock(EC::ECInfo, spincase::SpinCase, CMOl::AbstractArray, CMOr::AbstractArray,
                   CMOlOS::AbstractArray, CMOrOS::AbstractArray)
   if spincase == SCα
@@ -105,6 +125,13 @@ function gen_fock(EC::ECInfo, spincase::SpinCase, CMOl::AbstractArray, CMOr::Abs
   return fock
 end
 
+""" 
+    gen_ufock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)
+
+  Calculate UHF fock matrix from FCIDump integrals and orbitals `cMOl`, `cMOr`
+  with `cMOl[1]` and `cMOr[1]` - α-MO transformation coefficients and 
+  `cMOl[2]` and `cMOr[2]` - β-MO transformation coefficients. 
+"""
 function gen_ufock(EC::ECInfo, cMOl::AbstractArray, cMOr::AbstractArray)
   return [gen_fock(EC,SCα, cMOl[1],cMOr[1], cMOl[2],cMOr[2]), gen_fock(EC,SCβ, cMOl[2],cMOr[2], cMOl[1],cMOr[1])]
 end
diff --git a/src/minbas.jl b/src/minbas.jl
index 7696947..c9f50fc 100644
--- a/src/minbas.jl
+++ b/src/minbas.jl
@@ -44,6 +44,8 @@ const NSHELL4L_MINBAS = Dict(
 )
 
 """ 
+    nshell4l_minbas(nnum, basis::String)
+
   Return the number of shells for each angular momentum in the minimal basis set. 
 """
 function nshell4l_minbas(nnum, basis::String)
diff --git a/src/msystem.jl b/src/msystem.jl
index d33b38a..10e04f0 100644
--- a/src/msystem.jl
+++ b/src/msystem.jl
@@ -1,7 +1,5 @@
 """
-info about molecular system (geometry)
-
-macros to specify geometry and basis sets
+Info about molecular system (geometry/basis).
 """
 module MSystem
 using ..ElemCo.ECInts
@@ -14,7 +12,7 @@ const BOHR2ANGSTROM = 0.52917721
 const ANGSTROM2BOHR = 1/BOHR2ANGSTROM
 
 """
-basisset
+Basis set
 """
 struct Basis
   # e.g., vdz
@@ -23,7 +21,9 @@ struct Basis
 end
 
 """ 
-set element specific basis from, e.g., Dict("ao"=>"cc-pVDZ; o=aug-cc-pVDZ","jkfit"=>"cc-pvdz-jkfit")
+    genbasis4element(basis::Dict,elem::AbstractString)
+
+  Set element specific basis from, e.g., Dict("ao"=>"cc-pVDZ; o=aug-cc-pVDZ","jkfit"=>"cc-pvdz-jkfit")
 """
 function genbasis4element(basis::Dict,elem::AbstractString)
   elembasis = Dict{String,Basis}()
@@ -55,7 +55,7 @@ function genbasis4element(basis::Dict,elem::AbstractString)
 end
 
 """
-atomic center
+Atomic center
 """
 mutable struct ACenter
   """name (as defined in input)"""
@@ -70,16 +70,29 @@ end
 
 Base.show(io::IO, val::ACenter) = print(io, val.name, " ", val.coord[1], " ", val.coord[2], " ", val.coord[3]) 
   
+""" 
+    element_name(name::AbstractString)
+
+  Return element name without numbers.
+"""
 function element_name(name::AbstractString)
   return rstrip(name,['0','1','2','3','4','5','6','7','8','9'])
 end
 
-""" all caps """
+""" 
+    element_NAME(name::AbstractString)
+
+  Return element name in all caps and without numbers.
+"""
 function element_NAME(name::AbstractString)
   return uppercase(element_name(name))
 end
 
-""" transform from angstrom to bohr """
+""" 
+    a2b(vals,skip)
+
+  Transform from angstrom to bohr (if `skip`: no transformation). 
+"""
 function a2b(vals,skip)
   if skip
     return vals
@@ -87,7 +100,12 @@ function a2b(vals,skip)
     return vals*ANGSTROM2BOHR
   end
 end
-""" transform from bohr to angstrom """
+
+""" 
+    b2a(vals,skip)
+
+  Transform from bohr to angstrom (if `skip`: no transformation). 
+"""
 function b2a(vals,skip)
   if skip
     return vals
@@ -97,9 +115,13 @@ function b2a(vals,skip)
 end
 
 """
-  Create ACenter from a line `<Atom> x y z`. If !bohr: coords are in angstrom
-  Returns the center and a bool success variable 
-  If the line has a different format: return false
+    try2create_acenter(line::AbstractString, basis::Dict, bohr = true)
+
+  Create ACenter from a line `<Atom> x y z`. 
+  
+  If !bohr: coords are in angstrom.
+  Returns the center and a bool success variable. 
+  If the line has a different format: return dummy center and false.
 """
 function try2create_acenter(line::AbstractString, basis::Dict, bohr = true)
   coords = split(line)
@@ -118,7 +140,7 @@ function try2create_acenter(line::AbstractString, basis::Dict, bohr = true)
 end
 
 """
-geometry and basis set for each element name in the geometry
+Geometry and basis set for each element name in the geometry
 """
 mutable struct MSys
   atoms::AbstractArray{ACenter,1}
@@ -161,28 +183,50 @@ function Base.show(io::IO, val::MSys)
   end
 end
 
-""" check whether the system is not empty """
+""" 
+    ms_exists(ms::MSys)
+
+  Check whether the system is not empty.
+"""
 function ms_exists(ms::MSys)
   return length(ms.atoms) > 0
 end
 
-""" generate xyz string with element without numbers """
+""" 
+    genxyz(ac::ACenter; bohr=true)
+
+  Generate xyz string with element without numbers.
+  If bohr: return in coordinates in bohr.
+"""
 function genxyz(ac::ACenter; bohr=true)
   name = element_name(ac.name)
   return string(name," ",b2a(ac.coord[1],bohr)," ",b2a(ac.coord[2],bohr)," ",b2a(ac.coord[3],bohr))
 end
-""" generate xyz string with elements without numbers
-    if bohr: return in coordinates in bohr
+
+""" 
+    genxyz(ms::MSys; bohr=true)
+
+  Generate xyz string with elements without numbers.
+  If bohr: return in coordinates in bohr
 """
 function genxyz(ms::MSys; bohr=true)
   return join([genxyz(at,bohr=bohr) for at in ms.atoms],"\n")
 end
 
+"""
+    bond_length(cen1::ACenter, cen2::ACenter)
+
+  Calculate bond length between two centers.
+"""
 function bond_length(cen1::ACenter, cen2::ACenter)
   return sqrt(sum(abs2,(cen1.coord-cen2.coord)))
 end
 
-""" nuclear repulsion """
+""" 
+    nuclear_repulsion(ms::MSys)
+
+  Calculate nuclear repulsion energy.
+"""
 function nuclear_repulsion(ms::MSys)
   enuc = 0.0
   for i=2:length(ms.atoms)
@@ -197,6 +241,11 @@ function nuclear_repulsion(ms::MSys)
   return enuc
 end
 
+""" 
+    guess_nelec(ms::MSys)
+
+  Guess the number of electrons in the neutral system.
+"""
 function guess_nelec(ms::MSys)
   nelec = 0
   for at in ms.atoms
@@ -205,6 +254,11 @@ function guess_nelec(ms::MSys)
   return nelec
 end
 
+"""
+    guess_nalpha(ms::MSys)
+
+  Guess the number of alpha electrons in the neutral system.
+"""
 function guess_nalpha(ms::MSys)
   nelec = guess_nelec(ms)
   if nelec % 2 == 0
@@ -214,6 +268,11 @@ function guess_nalpha(ms::MSys)
   end
 end
 
+"""
+    guess_nbeta(ms::MSys)
+
+  Guess the number of beta electrons in the neutral system.
+"""
 function guess_nbeta(ms::MSys)
   nelec = guess_nelec(ms)
   if nelec % 2 == 0
@@ -223,12 +282,22 @@ function guess_nbeta(ms::MSys)
   end
 end
 
+"""
+    guess_nocc(ms::MSys)
+
+  Guess the number of alpha and beta occupied orbitals in the neutral system.
+"""
 function guess_nocc(ms::MSys)
   nalpha = guess_nalpha(ms)
   nbeta = guess_nbeta(ms)
   return nalpha, nbeta
 end
 
+"""
+    guess_norb(ms::MSys)
+
+  Guess the number of orbitals in the system.
+"""
 function guess_norb(ms::MSys)
     # TODO: use element-specific basis!
   aobasis = lowercase(ms.atoms[1].basis["ao"].name)
@@ -237,7 +306,11 @@ function guess_norb(ms::MSys)
 end
 
 """ 
-  return the averaged number of electrons in the orbitals in the minimal basis set
+    electron_distribution(elnam::AbstractString, minbas::AbstractString)
+
+  Return the averaged number of electrons in the orbitals in the minimal basis set.
+  
+  Number of orbitals in the minimal basis set has to be specified in `minbas.jl`.
 """
 function electron_distribution(ms::MSys, minbas::AbstractString)
   eldist = Float64[]
diff --git a/src/myio.jl b/src/myio.jl
index ccb1236..991362f 100644
--- a/src/myio.jl
+++ b/src/myio.jl
@@ -1,9 +1,10 @@
-""" my IO routines
-
-    use to store arrays
+""" 
+  EC-specific IO routines
 
+  Use to store arrays in a file, and to load them back.
+  Use memory-maps to store and load large arrays.
 """
-module MyIO
+module MIO
 using Mmap
 
 export miosave, mioload, miommap, mionewmmap, mioclosemmap
@@ -34,7 +35,9 @@ const JuliaT2Int = Dict{DataType, Int}()
 # end
 
 """ 
-save arrays in a file `fname`
+    miosave(fname::String,arrs::AbstractArray{T}...) where T 
+
+  Save arrays `arrs` in a file `fname`.
 """
 function miosave(fname::String,arrs::AbstractArray{T}...) where T 
   io = open(fname, "w")
@@ -57,11 +60,13 @@ function miosave(fname::String,arrs::AbstractArray{T}...) where T
 end
 
 """
-load arrays from a file `fname`
+    mioload(fname::String; array_of_arrays = false)
+
+  Load arrays from a file `fname`.
 
-return an array of arrays.
-If there is only one array - return array itself
-(unless `array_of_arrays == true`).
+  Return an array of arrays.
+  If there is only one array - return array itself
+  (unless `array_of_arrays` is set to true).
 """
 function mioload(fname::String; array_of_arrays = false)
   io = open(fname)
@@ -89,7 +94,12 @@ function mioload(fname::String; array_of_arrays = false)
   return (narray == 1 && !array_of_arrays) ? arrs[1] : arrs
 end
 
-# create a memory map, return file and mmap
+"""
+    mionewmmap(fname::String, Type, dims::Tuple{Vararg{Int}})
+
+  Create a new memory-map file for writing (overwrites existing file).
+  Return a pointer to the file and the mmaped array.
+"""
 function mionewmmap(fname::String, Type, dims::Tuple{Vararg{Int}})
   io = open(fname, "w+")
   # store type of numbers
@@ -104,11 +114,22 @@ function mionewmmap(fname::String, Type, dims::Tuple{Vararg{Int}})
   return io, mmap(io, Array{Type,length(dims)}, dims)
 end
 
+"""
+    mioclosemmap(io::IO, array::AbstractArray)
+
+  Close memory-map file and flush to disk.
+"""
 function mioclosemmap(io::IO, array::AbstractArray)
   Mmap.sync!(array)
   close(io)
 end
 
+"""
+    miommap(fname::String)
+
+  Memory-map an existing file for reading.
+  Return a pointer to the file and the mmaped array.
+"""
 function miommap(fname::String)
   io = open(fname)
   # type of numbers
diff --git a/src/tensortools.jl b/src/tensortools.jl
index bbf99ff..368162d 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -5,36 +5,63 @@ module TensorTools
 using LinearAlgebra
 using ..ElemCo.ECInfos
 using ..ElemCo.FciDump
-using ..ElemCo.MyIO
+using ..ElemCo.MIO
 
 export save, load, mmap, newmmap, closemmap, ints1, ints2, sqrtinvchol, invchol, rotate_eigenvectors_to_real!
 
+"""
+    save(EC::ECInfo, fname::String, a::AbstractArray)
+
+  Save array `a` to file `fname` in EC.scr directory.
+"""
 function save(EC::ECInfo, fname::String, a::AbstractArray)
   miosave(joinpath(EC.scr, fname*".bin"), a)
 end
 
+"""
+    load(EC::ECInfo, fname::String)
+
+  Load array from file `fname` in EC.scr directory.
+"""
 function load(EC::ECInfo, fname::String)
   return mioload(joinpath(EC.scr, fname*".bin"))
 end
 
-# create a new mmap file for writing (overwrites existing file)
-# returns a pointer to the file and the mmaped array
+"""
+    newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}})
+
+  Create a new memory-map file for writing (overwrites existing file).
+  Return a pointer to the file and the mmaped array.
+"""
 function newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}})
   return mionewmmap(joinpath(EC.scr, fname*".bin"), Type, dims)
 end
 
+"""
+    closemmap(EC::ECInfo, file, array)
+
+  Close memory-map file and flush to disk.
+"""
 function closemmap(EC::ECInfo, file, array)
   mioclosemmap(file, array)
 end
 
-# mmap an existing file for reading
-# returns a pointer to the file and the mmaped array
+"""
+    mmap(EC::ECInfo, fname::String)
+
+  Memory-map an existing file for reading.
+  Return a pointer to the file and the mmaped array.
+"""
 function mmap(EC::ECInfo, fname::String)
   return miommap(joinpath(EC.scr, fname*".bin"))
 end
 
-"""guess spin of an electron: lowcase α, uppercase β, non-letters skipped.
-Returns true for α spin.  Throws an error if cannot decide"""
+"""
+    isalphaspin(sp1::Char,sp2::Char)
+
+  Try to guess spin of an electron: lowcase α, uppercase β, non-letters skipped.
+  Return true for α spin.  Throws an error if cannot decide.
+"""
 function isalphaspin(sp1::Char,sp2::Char)
   if isletter(sp1)
     return islowercase(sp1)
@@ -45,8 +72,13 @@ function isalphaspin(sp1::Char,sp2::Char)
   end
 end
 
-""" return subset of 1e⁻ integrals according to spaces. The spincase can explicitly
-    been given, or will be deduced from upper/lower case of spaces specification. 
+""" 
+    ints1(EC::ECInfo, spaces::String, spincase = nothing)
+
+  Return subset of 1e⁻ integrals according to spaces. 
+  
+  The spincase can explicitly be given, or will be deduced 
+  from upper/lower case of spaces specification. 
 """
 function ints1(EC::ECInfo, spaces::String, spincase = nothing)
   sc = spincase
@@ -60,10 +92,13 @@ function ints1(EC::ECInfo, spaces::String, spincase = nothing)
   return integ1(EC.fd, sc)[EC.space[spaces[1]],EC.space[spaces[2]]]
 end
 
-""" generate set of CartesianIndex for addressing the lhs and 
-    a bitmask for the rhs for transforming a triangular index from ':' 
-    to two original indices in spaces sp1 and sp2.
-    If `reverse`: the cartesian indices are reversed 
+""" 
+    triinds(EC::ECInfo, sp1::AbstractArray{Int}, sp2::AbstractArray{Int}, reverseCartInd = false)
+
+  Generate set of CartesianIndex for addressing the lhs and 
+  a bitmask for the rhs for transforming a triangular index from ':' 
+  to two original indices in spaces sp1 and sp2.
+  If `reverse`: the cartesian indices are reversed.
 """
 function triinds(EC::ECInfo, sp1::AbstractArray{Int}, sp2::AbstractArray{Int}, reverseCartInd = false)
   norb = length(EC.space[':'])
@@ -81,10 +116,15 @@ function triinds(EC::ECInfo, sp1::AbstractArray{Int}, sp2::AbstractArray{Int}, r
   end
 end
 
-""" return subset of 2e⁻ integrals according to spaces. The spincase can explicitly
-    been given, or will be deduced from upper/lower case of spaces specification.
-    if the last two indices are stored as triangular and detri - make them full,
-    otherwise return as a triangular cut.
+""" 
+    ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
+
+  Return subset of 2e⁻ integrals according to spaces. 
+  
+  The spincase can explicitly be given, or will be deduced 
+  from upper/lower case of spaces specification.
+  If the last two indices are stored as triangular and detri - make them full,
+  otherwise return as a triangular cut.
 """
 function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
   if isnothing(spincase)
@@ -120,11 +160,15 @@ function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
   end
 end
 
-""" return NON-SYMMETRIC (pseudo)sqrt-inverse of a hermitian matrix using cholesky decomposition 
-    A^-1 = A^-1 L (A^-1 L)† = M M†
-    with A = L L†
-    by solving the equation L† M = I (for low-rank: using QR decomposition) 
-    returns M
+""" 
+    sqrtinvchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
+
+  Return NON-SYMMETRIC (pseudo)sqrt-inverse of a hermitian matrix using Cholesky decomposition.
+  
+  Starting from A^{-1} = A^{-1} L (A^{-1} L)† = M M†
+  with A = L L†.
+  By solving the equation L† M = I (for low-rank: using QR decomposition).
+  Return M
 """
 function sqrtinvchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   CA = cholesky(A, RowMaximum(), check = false, tol = tol)
@@ -140,18 +184,25 @@ function sqrtinvchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   return (Umat \ Matrix(I,CA.rank,CA.rank))[invperm(CA.p),:]
 end
 
-""" return (pseudo)inverse of a hermitian matrix using cholesky decomposition 
-    A^-1 = A^-1 L (A^-1 L)† = M M†
-    with A = L L†
-    by solving the equation L† M = I (for low-rank: using QR decomposition) 
+""" 
+    invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
+
+  Return (pseudo)inverse of a hermitian matrix using Cholesky decomposition .
+    
+  A^-1 = A^-1 L (A^-1 L)† = M M†
+  with A = L L†.
+  By solving the equation L† M = I (for low-rank: using QR decomposition) 
 """
 function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   M = sqrtinvchol(A, tol = tol, verbose = verbose)
   return M * M'
 end
 
-""" transform complex eigenvectors of a real matrix to a real space 
-    such that they block-diagonalize the matrix
+""" 
+    rotate_eigenvectors_to_real!(evecs::AbstractMatrix, evals::AbstractVector)
+
+  In-place transform complex eigenvectors of a real matrix to a real space 
+  such that they block-diagonalize the matrix.
 """
 function rotate_eigenvectors_to_real!(evecs::AbstractMatrix, evals::AbstractVector)
   npairs = 0
diff --git a/src/utils.jl b/src/utils.jl
index 9ad2a15..3ae8795 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -5,8 +5,11 @@ using ..ElemCo.AbstractEC
 
 export print_time
 
-""" print time with message `info` 
-    if verbosity `verb` is smaller than EC.verbosity """
+""" 
+    print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
+
+  Print time with message `info` if verbosity `verb` is smaller than EC.verbosity.
+"""
 function print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
   t2 = time_ns()
   if verb < EC.verbosity

From 5c3d3220b79f3b08bd63a00df7645a1c57ab479e Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Sat, 5 Aug 2023 20:33:43 +0200
Subject: [PATCH 084/213] Add few more modifications to documentation

---
 src/ElemCo.jl | 47 +++++++++++++++++++++++++++--------------------
 src/cc.jl     |  8 ++++----
 src/dfhf.jl   |  9 +++++++++
 3 files changed, 40 insertions(+), 24 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index cf3522c..7de75cd 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -54,6 +54,16 @@ export @ECsetup, @tryECsetup, @opt, @run, @dfhf, @dfints, @cc
     @ECsetup()
 
   Setup `EC::ECInfo` from variables `geometry::String` and `basis::Dict{String,Any}`.
+
+  # Examples
+```jldoctest
+geometry="\nHe 0.0 0.0 0.0"
+basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
+@ECsetup
+# output
+Occupied orbitals:[1]
+1
+```
 """
 macro ECsetup()
   return quote
@@ -86,14 +96,10 @@ end
   If `EC` is not already setup, it will be done. 
 
   # Examples
-  ```jldoctest
-  julia> geometry="He 0.0 0.0 0.0"
-  julia> basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
-  julia> @opt scf thr=1.e-14 maxit=10
-  julia> @opt cc maxit=100
-  julia> EC.options.cc.maxit
-  100
-  ```
+```julia
+@opt scf thr=1.e-14 maxit=10
+@opt cc maxit=100
+```
 """
 macro opt(what, kwargs...)
   strwhat="$what"
@@ -163,16 +169,16 @@ end
   - `occb::String`: occupied β orbitals (default: "-").
 
   # Examples
-  ```jldoctest
-  julia> geometry="bohr
-         O      0.000000000    0.000000000   -0.130186067
-         H1     0.000000000    1.489124508    1.033245507
-         H2     0.000000000   -1.489124508    1.033245507"
-  julia> basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
-  julia> @dfhf
-  julia> @dfints
-  julia> @cc ccsd
-  ```
+```julia
+geometry="bohr
+O      0.000000000    0.000000000   -0.130186067
+H1     0.000000000    1.489124508    1.033245507
+H2     0.000000000   -1.489124508    1.033245507"
+basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
+@dfhf
+@dfints
+@cc ccsd
+```
 """
 macro cc(method, kwargs...)
   strmethod="$method"
@@ -338,8 +344,9 @@ end
 
   The integrals are read from `fcidump::String` (default: "FCIDUMP").
   If `fcidump::String` is empty, the integrals from `EC.fd` are used.
-  The occupied α orbitals are given by `occa::String` (default: "-")..
-  If the fcidump string is empty, EC.fd integrals are usedault: "-").
+  The occupied α orbitals are given by `occa::String` (default: "-").
+  The occupied β orbitals are given by `occb::String` (default: "-").
+  If `occb::String` is empty, the occupied β orbitals are the same as the occupied α orbitals (closed-shell case).
 """
 function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
   t1 = time_ns()
diff --git a/src/cc.jl b/src/cc.jl
index 0c014f1..870f0c8 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -792,10 +792,10 @@ end
 """ 
     calc_D2(EC::ECInfo, T1, T2, scalepp = false)
 
-  Calculate D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}
+  Calculate ``D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}``.
   Return as D[pqij] 
 
-  If `scalepp`: D[ppij] elements are scaled by 0.5 (for triangular summation)
+  If `scalepp`: D[ppij] elements are scaled by 0.5 (for triangular summation).
 """
 function calc_D2(EC::ECInfo, T1, T2, scalepp = false)
   SP = EC.space
@@ -828,8 +828,8 @@ end
 """ 
     calc_D2a(EC::ECInfo, T1a, T2a)
 
-  Calculate ^{αα}D^{ij}_{pq} = T^{ij}_{cd} + P_{ij}(T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl})
-  with P_{ij} X_{ij} = X_{ij} - X_{ji}.
+  Calculate ``^{αα}D^{ij}_{pq} = T^{ij}_{cd} + P_{ij}(T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl})``
+  with ``P_{ij} X_{ij} = X_{ij} - X_{ji}``.
   Return as D[pqij] 
 """
 function calc_D2a(EC::ECInfo, T1a, T2a)
diff --git a/src/dfhf.jl b/src/dfhf.jl
index 8bf92aa..548ec0f 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -116,6 +116,15 @@ function generate_integrals(EC::ECInfo; save3idx = true)
   return nuclear_repulsion(EC.ms)
 end
 
+"""
+    Type of initial guess for MO coefficients
+
+  Possible values:
+  - GUESS_HCORE: from core Hamiltonian
+  - GUESS_SAD: from atomic densities
+  - GUESS_GWH: not implemented yet
+  - GUESS_ORB: from previous orbitals stored as `cMO`
+"""
 @enum GuessType GUESS_HCORE GUESS_SAD GUESS_GWH GUESS_ORB
 
 """

From 8def38c8afd77f9c3f912c30322b3b0b1d1686f4 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Sun, 6 Aug 2023 08:57:17 +0200
Subject: [PATCH 085/213] Use DocStringExtensions to describe fields in
 structures

---
 Project.toml   |  3 ++-
 README.md      |  2 +-
 src/ecinfos.jl | 36 ++++++++++++++--------------
 src/msystem.jl | 18 ++++++++++----
 src/options.jl | 64 +++++++++++++++++++++++++++++++-------------------
 5 files changed, 75 insertions(+), 48 deletions(-)

diff --git a/Project.toml b/Project.toml
index 351fa68..e418014 100644
--- a/Project.toml
+++ b/Project.toml
@@ -5,6 +5,7 @@ version = "1.0.0-DEV"
 
 [deps]
 ArgParse = "c7e460c6-2fb9-53a9-8c5b-16f535851c63"
+DocStringExtensions = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae"
 GaussianBasis = "9bb1a3dc-0d1c-467e-84f5-0c4ef701360a"
 IterativeSolvers = "42fd0dbc-a981-5370-80f2-aaf504508153"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
@@ -16,8 +17,8 @@ Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
 
 [compat]
-julia = "1.8.5"
 TensorOperations = ">=3.2.5"
+julia = "1.8.5"
 
 [extras]
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
diff --git a/README.md b/README.md
index b67ceed..1f3f8d3 100644
--- a/README.md
+++ b/README.md
@@ -7,7 +7,7 @@ using fcidump/npy interface.
 
 Requirements: julia (>1.8)
 
-Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, ArgParse, Parameters, IterativeSolvers, GaussianBasis, MKL(optional)
+Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, ArgParse, Parameters, IterativeSolvers, GaussianBasis, DocStringExtensions, MKL(optional)
 
 ## Usage
 
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 23056d1..3eb8604 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -1,6 +1,6 @@
 """ Various global infos """
 module ECInfos
-using Parameters
+using Parameters, DocStringExtensions
 using ..ElemCo.AbstractEC
 using ..ElemCo.Utils
 using ..ElemCo.FciDump
@@ -14,40 +14,42 @@ include("options.jl")
     ECInfo
 
   Global information for `ElemCo`.
+
+  $(FIELDS)
 """
 @with_kw mutable struct ECInfo <: AbstractECInfo
-  """ path to scratch directory """
+  """ path to scratch directory. """
   scr::String = joinpath(tempdir(),"elemcojlscr")
-  """ output file """
+  """ output file. """
   out = ""
-  """ verbosity level """
+  """ verbosity level. """
   verbosity::Int = 2
-  """ options """
+  """ options. """
   options::Options = Options()
 
-  """ molecular system """
+  """ molecular system. """
   ms::MSys = MSys()
-  """ fcidump """
+  """ fcidump. """
   fd::FDump = FDump()
-  """ ignore various errors """
+  """ ignore various errors. """
   ignore_error::Bool = false
-  """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general """
+  """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general. """
   space::Dict{Char,Any} = Dict{Char,Any}()
-  """ number of occupied orbitals (for UHF: α) """
+  """ number of occupied orbitals (for UHF: α). """
   nocc::Int = 0
-  """ number of occupied orbitals (β) """
+  """ number of occupied orbitals (β). """
   noccb::Int = 0
-  """ fock matrix (for UHF: α) """
+  """ fock matrix (for UHF: α). """
   fock::Array{Float64} = Float64[]
-  """ fock matrix (β) """
+  """ fock matrix (β). """
   fockb::Array{Float64} = Float64[]
-  """ occupied orbital energies (for UHF: α) """
+  """ occupied orbital energies (for UHF: α). """
   ϵo::Array{Float64} = Float64[]
-  """ virtual orbital energies (for UHF: α) """
+  """ virtual orbital energies (for UHF: α). """
   ϵv::Array{Float64} = Float64[]
-  """ occupied orbital energies (β) """
+  """ occupied orbital energies (β). """
   ϵob::Array{Float64} = Float64[]
-  """ virtual orbital energies (β) """
+  """ virtual orbital energies (β). """
   ϵvb::Array{Float64} = Float64[]
 end
 
diff --git a/src/msystem.jl b/src/msystem.jl
index 10e04f0..69b435b 100644
--- a/src/msystem.jl
+++ b/src/msystem.jl
@@ -2,6 +2,7 @@
 Info about molecular system (geometry/basis).
 """
 module MSystem
+using DocStringExtensions
 using ..ElemCo.ECInts
 export MSys, ms_exists, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution, guess_nelec, guess_norb
 
@@ -13,9 +14,11 @@ const ANGSTROM2BOHR = 1/BOHR2ANGSTROM
 
 """
 Basis set
+
+$(FIELDS)
 """
 struct Basis
-  # e.g., vdz
+  """ e.g., vdz, cc-pvdz, aug-cc-pvdz, cc-pvdz-jkfit. """
   name::String
   # coeffs, exponents..
 end
@@ -56,15 +59,17 @@ end
 
 """
 Atomic center
+
+$(FIELDS)
 """
 mutable struct ACenter
-  """name (as defined in input)"""
+  """name (as defined in input)."""
   name::String
-  """nuclear charge (can be changed...)"""
+  """nuclear charge (can be changed...)."""
   nuccharge::Float64
-  """coordinates in bohr"""
+  """coordinates in bohr."""
   coord::AbstractArray{Float64,1}
-  """various basis sets (ao,mp2fit,jkfit)"""
+  """various basis sets (ao,mp2fit,jkfit)."""
   basis::Dict{String,Basis}
 end
 
@@ -141,8 +146,11 @@ end
 
 """
 Geometry and basis set for each element name in the geometry
+
+$(FIELDS)
 """
 mutable struct MSys
+  """array of atomic centers."""
   atoms::AbstractArray{ACenter,1}
   function MSys()
     new(ACenter[])
diff --git a/src/options.jl b/src/options.jl
index 156514b..73e43be 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -1,57 +1,73 @@
 # Options
 
-""" SCF options """
+""" 
+  Options for SCF calculation
+
+  $(FIELDS)    
+"""
 @with_kw mutable struct ScfOptions
-  """ convergence threshold """
+  """ convergence threshold. """
   thr::Float64 = 1.e-10
-  """ maximum number of iterations """
+  """ maximum number of iterations. """
   maxit::Int = 50
-  """ tolerance for imaginary part of MO coefs (for biorthogonal) """
+  """ tolerance for imaginary part of MO coefs (for biorthogonal). """
   imagtol::Float64 = 1.e-8
 end
 
-""" Coupled-Cluster options """
+""" 
+  Options for Coupled-Cluster calculation
+
+  $(FIELDS)
+"""
 @with_kw mutable struct CcOptions
-  """ convergence threshold """
+  """ convergence threshold. """
   thr::Float64 = 1.e-10
-  """ maximum number of iterations """
+  """ maximum number of iterations. """
   maxit::Int = 50
-  """ level shift for singles """
+  """ level shift for singles. """
   shifts::Float64 = 0.15
-  """ level shift for doubles """
+  """ level shift for doubles. """
   shiftp::Float64 = 0.2
-  """ level shift for triples """
+  """ level shift for triples. """
   shiftt::Float64 = 0.2
-  """ amplitude decomposition threshold """
+  """ amplitude decomposition threshold. """
   ampsvdtol::Float64 = 1.e-3
-  """ use kext for doubles residual """
+  """ use kext for doubles residual. """
   use_kext::Bool = true
-  """ calculate dressed <vv|vv> """
+  """ calculate dressed <vv|vv>. """
   calc_d_vvvv::Bool = false
-  """ calculate dressed <vv|vo> """
+  """ calculate dressed <vv|vo>. """
   calc_d_vvvo::Bool = false
-  """ calculate dressed <vo|vv> """
+  """ calculate dressed <vo|vv>. """
   calc_d_vovv::Bool = false
-  """ calculate dressed <vv|oo> """
+  """ calculate dressed <vv|oo>. """
   calc_d_vvoo::Bool = false
-  """ use a triangular kext if possible """
+  """ use a triangular kext if possible. """
   triangular_kext::Bool = true
-  """ calculate (T) for decomposition """
+  """ calculate (T) for decomposition. """
   calc_t3_for_decomposition::Bool = false
 end
 
-""" cholesky options """
+""" 
+  Options for Cholesky decomposition.
+    
+  $(FIELDS)
+"""
 @with_kw mutable struct CholeskyOptions
-  """ cholesky threshold """
+  """ cholesky threshold. """
   thr::Float64 = 1.e-6
 end
 
-""" `ElemCo.jl` options """  
+""" 
+  Options for ElemCo.jl
+
+  $(FIELDS)
+"""  
 @with_kw mutable struct Options
-  """ SCF options """
+  """ SCF options. """
   scf::ScfOptions = ScfOptions()
-  """ coupled-cluster options """
+  """ Coupled-Cluster options. """
   cc::CcOptions = CcOptions()
-  """ cholesky options """
+  """ Cholesky options. """
   cholesky::CholeskyOptions = CholeskyOptions()
 end

From 1a16ee7f0999b6f1e3f7eaca84a46d97d734a93d Mon Sep 17 00:00:00 2001
From: Fangcheng Wu <equationmes@gmail.com>
Date: Tue, 8 Aug 2023 14:36:17 +0200
Subject: [PATCH 086/213] davidson function successful with notes and prints

---
 Project.toml   |  3 +++
 src/ElemCo.jl  | 19 +++++++++++++++++
 src/dfmcscf.jl | 55 ++++++++++++++++++++++++++++++++++++++++++++++++++
 3 files changed, 77 insertions(+)

diff --git a/Project.toml b/Project.toml
index 360f581..65bbf17 100644
--- a/Project.toml
+++ b/Project.toml
@@ -7,11 +7,14 @@ version = "1.0.0-DEV"
 ArgParse = "c7e460c6-2fb9-53a9-8c5b-16f535851c63"
 GaussianBasis = "9bb1a3dc-0d1c-467e-84f5-0c4ef701360a"
 IterativeSolvers = "42fd0dbc-a981-5370-80f2-aaf504508153"
+JacobiDavidson = "11c68b98-9c9b-11e8-267b-bbb95576cead"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
+LinearMaps = "7a12625a-238d-50fd-b39a-03d52299707e"
 MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2"
 Mmap = "a63ad114-7e13-5084-954f-fe012c677804"
 NPZ = "15e1cf62-19b3-5cfa-8e77-841668bca605"
 Parameters = "d96e819e-fc66-5662-9728-84c9c7592b0a"
+Plots = "91a5bcdd-55d7-5caf-9e0b-520d859cae80"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
 
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 5cd3afb..ca01d4f 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -112,6 +112,25 @@ function parse_commandline(EC::ECInfo)
   return fcidump_file, method, occa, occb
 end
 
+function run_davidson(n::Integer, nIt::Integer, thres::Number)
+  H = Matrix(Hermitian(rand(n,n)))
+  t = time()
+  e_davidson = davidson(H,n,nIt,thres)
+  println("david time ", time()-t)
+  println("davidson eigenvalue: ", e_davidson[1])
+  t = time()
+  e,x = eigen(H)
+  println("eigen time ", time()-t)
+  e_index = findmax(-abs.(e.-e_davidson[1]))[2]
+  println("difference between eigenvector ", norm(x[:,e_index]-e_davidson[2]))
+  println(e_index)
+  if e_index > 2 && e_index < n-2
+    println("nearest Es: ", e[e_index-2:e_index+2])
+  else
+    println("lowest Es: ", e[1:5])
+  end
+end
+
 function run_mcscf()
   xyz="bohr
      O      0.000000000    0.000000000   -0.130186067
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index 4fd5dfb..4214fb8 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -8,6 +8,7 @@ using ..ElemCo.TensorTools
 using ..ElemCo.DFHF
 
 export dfmcscf
+export davidson
 
 """
 calc density matrix of active electrons, 
@@ -210,6 +211,7 @@ function λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::M
     W[1, 2:size(h,1)+1] = g[:]
     W[2:size(h,1)+1, 1] = g[:]
     W[2:size(h,1)+1,2:size(h,1)+1] = h[:,:]./λ
+    display(W)
     vals, vecs = eigen(Hermitian(W))
     x = vecs[2:end, 1] ./ (vecs[1,1]*λ)
     # check if square of norm of x in trust region (0.8*trust ~ trust)
@@ -267,6 +269,59 @@ function checkE_modifyTrust(E, E_former, E_2o, trust)
   return reject, trust
 end
 
+function davidson(H::Matrix, N::Integer, n::Integer, thres::Number)
+  V = zeros(N,n)
+  σ = zeros(N,n)
+  h = zeros(n,n)
+  v = rand(N)
+  v = v./norm(v)
+  V[:,1] = v
+  ac = zeros(n)
+  H0 = diag(H)
+  λ = zeros(n)
+  eigvec_index = 1
+  pick_vec = 50
+  veccounter = zeros(pick_vec)
+  for i in 2:n
+    #println(i)
+    newσ = H * v
+    σ[:,i-1] = newσ
+    newh = V' * newσ
+    h[:,i-1] = newh
+    h[i-1,:] = newh
+    #display(h[1:i-1,1:i-1])
+    λ, a = eigen(Hermitian(h[1:i-1,1:i-1]))
+    #display(λ) 
+    #display(a)
+    eigvec_index = 1
+    #=
+    if i > pick_vec
+      eigvec_index = findmax(abs.(ac[1:i-1]' * a[:,1:pick_vec]))[2][2]
+      veccounter[eigvec_index] += 1
+      #println(eigvec_index)
+    end
+    =#
+    ac[1:i-1] = a[:,eigvec_index]
+    #display(ac)
+    #display(σ)
+    r = σ * ac - λ[eigvec_index] * (V * ac)
+    #println(norm(r))
+    if norm(r) < thres
+      println("Iter ", i, " converged!")
+      println(i)
+      v = V * ac
+      break
+    end
+    v = -1.0 ./ (H0 .- λ[eigvec_index]) .* r
+    c = transpose(v) * V
+    v = v - V * transpose(c)
+    v = v./norm(v)
+    V[:,i] = v
+  end
+  println(veccounter)
+  return λ[eigvec_index], v
+end
+
 function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
   # constant system parameter 
   Enuc = generate_integrals(ms, EC; save3idx=!direct)

From 4756739726b601328a99a89673b97ec9e575cc69 Mon Sep 17 00:00:00 2001
From: Fangcheng Wu <equationmes@gmail.com>
Date: Tue, 8 Aug 2023 16:35:40 +0200
Subject: [PATCH 087/213] davidson cleaned up

---
 Project.toml   |   1 +
 src/dfmcscf.jl | 138 +++++++++++++++++++++++++------------------------
 2 files changed, 72 insertions(+), 67 deletions(-)

diff --git a/Project.toml b/Project.toml
index 65bbf17..574cd36 100644
--- a/Project.toml
+++ b/Project.toml
@@ -7,6 +7,7 @@ version = "1.0.0-DEV"
 ArgParse = "c7e460c6-2fb9-53a9-8c5b-16f535851c63"
 GaussianBasis = "9bb1a3dc-0d1c-467e-84f5-0c4ef701360a"
 IterativeSolvers = "42fd0dbc-a981-5370-80f2-aaf504508153"
+JLD = "4138dd39-2aa7-5051-a626-17a0bb65d9c8"
 JacobiDavidson = "11c68b98-9c9b-11e8-267b-bbb95576cead"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 LinearMaps = "7a12625a-238d-50fd-b39a-03d52299707e"
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index 4214fb8..1fb9248 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -195,6 +195,49 @@ function calc_realE(EC, fockClosed, D1, D2, cMO)
   return E
 end
 
+function davidson(H::Matrix, N::Integer, n::Integer, thres::Number, convTrack::Bool=false)
+  V = zeros(N,n)
+  σ = zeros(N,n)
+  h = zeros(n,n)
+  v = rand(N)
+  v = v./norm(v)
+  V[:,1] = v
+  ac = zeros(n)
+  H0 = diag(H)
+  λ = zeros(n)
+  eigvec_index = 1
+  pick_vec = 50
+  converged = false
+  for i in 2:n
+    newσ = H * v
+    σ[:,i-1] = newσ
+    newh = V' * newσ
+    h[:,i-1] = newh
+    h[i-1,:] = newh
+    λ, a = eigen(Hermitian(h[1:i-1,1:i-1]))
+    if convTrack && i > pick_vec
+      eigvec_index = findmax(abs.(ac[1:i-1]' * a[:,1:pick_vec]))[2][2]
+    end
+    ac[1:i-1] = a[:,eigvec_index]
+    r = σ * ac - λ[eigvec_index] * (V * ac)
+    if norm(r) < thres
+      converged = true
+      println("Iter ", i, " converged!")
+      break
+    end
+    v = -1.0 ./ (H0 .- λ[eigvec_index]) .* r
+    c = transpose(v) * V
+    v = v - V * transpose(c)
+    v = v./norm(v)
+    V[:,i] = v
+  end
+  if !converged
+    println("davidson algorithm not converged!")
+  end
+  v = V * ac
+  return λ[eigvec_index], v, converged
+end
+
 """
 find a λ to fit x in trust region,
 return λ and x
@@ -204,32 +247,46 @@ function λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::M
   λl = 1.0
   λr = λmax
   micro_converged = false
+  N_rk = size(h,1)
+  davItMax = 100 # for davidson eigenvalue solving algorithm
+  davError = 1e-7
   # λ tuning loop (micro loop)
   for it=1:maxit
     # calc x
-    W = zeros(size(h,1)+1, size(h,1)+1) # workng matrix W
-    W[1, 2:size(h,1)+1] = g[:]
-    W[2:size(h,1)+1, 1] = g[:]
-    W[2:size(h,1)+1,2:size(h,1)+1] = h[:,:]./λ
-    display(W)
-    vals, vecs = eigen(Hermitian(W))
-    x = vecs[2:end, 1] ./ (vecs[1,1]*λ)
+    W = zeros(N_rk+1, N_rk+1) # workng matrix W
+    W[1, 2:N_rk+1] = g
+    W[2:N_rk+1, 1] = g
+    W[2:N_rk+1,2:N_rk+1] = h./λ
+    W = Matrix(Hermitian(W))
+    vec = zeros(N_rk+1)
+    if N_rk < 600
+      vals, vecs = eigen(W)
+      vec = vecs[:,1]
+    else
+      val, vec, converged = davidson(W, N_rk+1, davItMax, davError)
+      while !converged
+        davItMax += 50
+        println("Davidson max iteration number increased to ", davItMax)
+        val, vec, converged = davidson(W, N_rk+1, davItMax, davError)
+      end
+    end
+    x = vec[2:end] ./ (vec[1]*λ)
     # check if square of norm of x in trust region (0.8*trust ~ trust)
-    if sum(x .^2) > trust 
+    sumx2 = (1/vec[1]^2 - 1) / λ^2
+    if sumx2 > trust 
       λl = λ
-    elseif sum(x .^2) < 0.8*trust
+    elseif sumx2 < 0.8*trust
       λr = λ
     else
-      break
       micro_converged = true
+      break
     end
-    if λr ≈ λl
+    if λr ≈ λl # norm of x too small
       micro_converged = true
       break
     end
     λ = (λl + λr) / 2
   end
-  println("λ: ", λ)
   if !micro_converged
     println("micro NOT converged")
   end
@@ -269,59 +326,6 @@ function checkE_modifyTrust(E, E_former, E_2o, trust)
   return reject, trust
 end
 
-function davidson(H::Matrix, N::Integer, n::Integer, thres::Number)
-  V = zeros(N,n)
-  σ = zeros(N,n)
-  h = zeros(n,n)
-  v = rand(N)
-  v = v./norm(v)
-  V[:,1] = v
-  ac = zeros(n)
-  H0 = diag(H)
-  λ = zeros(n)
-  eigvec_index = 1
-  pick_vec = 50
-  veccounter = zeros(pick_vec)
-  for i in 2:n
-    #println(i)
-    newσ = H * v
-    σ[:,i-1] = newσ
-    newh = V' * newσ
-    h[:,i-1] = newh
-    h[i-1,:] = newh
-    #display(h[1:i-1,1:i-1])
-    λ, a = eigen(Hermitian(h[1:i-1,1:i-1]))
-    #display(λ) 
-    #display(a)
-    eigvec_index = 1
-    #=
-    if i > pick_vec
-      eigvec_index = findmax(abs.(ac[1:i-1]' * a[:,1:pick_vec]))[2][2]
-      veccounter[eigvec_index] += 1
-      #println(eigvec_index)
-    end
-    =#
-    ac[1:i-1] = a[:,eigvec_index]
-    #display(ac)
-    #display(σ)
-    r = σ * ac - λ[eigvec_index] * (V * ac)
-    #println(norm(r))
-    if norm(r) < thres
-      println("Iter ", i, " converged!")
-      println(i)
-      v = V * ac
-      break
-    end
-    v = -1.0 ./ (H0 .- λ[eigvec_index]) .* r
-    c = transpose(v) * V
-    v = v - V * transpose(c)
-    v = v./norm(v)
-    V[:,i] = v
-  end
-  println(veccounter)
-  return λ[eigvec_index], v
-end
-
 function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
   # constant system parameter 
   Enuc = generate_integrals(ms, EC; save3idx=!direct)
@@ -352,7 +356,7 @@ function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
   λ = 500.0
 
   # macro loop, g and h updated
-  while norm(g) > 1e-6 && iteration_times < 30
+  while norm(g) > 1e-6 && iteration_times < 50
     println()
     println("Iter ", iteration_times)
 
@@ -384,7 +388,7 @@ function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
 
     # reorthogonalize molecular orbitals
     smo = cMO' * sao * cMO
-    cMO = cMO * Hermitian(smo)^(-1/2) 
+    cMO = cMO * Hermitian(smo)^(-1/2)
 
     # calc energy E with updated cMO
     projDenFitInt(EC, cMO)

From c2bdaf0471f87397027fa37496555d644bc323ea Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 16 Aug 2023 15:06:18 +0200
Subject: [PATCH 088/213] corrected an error in M2ab

---
 src/cc.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index fd6b717..fe9246e 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1759,7 +1759,7 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
   end
   if !isempty(occcorea) && !isempty(occcoreb)
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,occcorea,norbb][j] * T2ab[virtualsa,virtualsb,morba,occcoreb][b,a,i]
-    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,morba,occcorea][i] * T2ab[virtualsa,virtualsb,occcorea,norbb][b,a,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T2ab[virtualsb,virtualsb,occcoreb,norbb][b,a,j]
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[virtualsa,morbb,morba,norbb][b] * T2ab[norba,virtualsb,occcorea,occcoreb][a,j,i]
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T2ab[virtualsa,morbb,occcorea,occcoreb][b,j,i]
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,occcoreb,norbb][a,i] * T2a[norba,virtualsa,morba,occcorea][b,j]

From e6385a2af50956db926406c6a4b9832e712ff308 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 16 Aug 2023 15:15:33 +0200
Subject: [PATCH 089/213] corrected previous correction

---
 src/cc.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index fe9246e..8d60ff6 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1759,7 +1759,7 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
   end
   if !isempty(occcorea) && !isempty(occcoreb)
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,occcorea,norbb][j] * T2ab[virtualsa,virtualsb,morba,occcoreb][b,a,i]
-    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T2ab[virtualsb,virtualsb,occcoreb,norbb][b,a,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T2ab[virtualsa,virtualsb,occcorea,norbb][b,a,j]
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[virtualsa,morbb,morba,norbb][b] * T2ab[norba,virtualsb,occcorea,occcoreb][a,j,i]
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T2ab[virtualsa,morbb,occcorea,occcoreb][b,j,i]
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,occcoreb,norbb][a,i] * T2a[norba,virtualsa,morba,occcorea][b,j]

From 182a505f9fa83fc5a76b1c14ec6b840e2d46e000 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Mon, 21 Aug 2023 16:38:14 +0200
Subject: [PATCH 090/213] activate td-dc

---
 src/ElemCo.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 0c55565..512171b 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -388,7 +388,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
       continue
     end
 
-    dc = (ecmethod.theory == "DC")
+    dc = (ecmethod.theory == "DC" || ecmethod.theory == "TD-DC")
 
     if ecmethod.exclevel[4] != NoExc
       error("no quadruples implemented yet...")

From aa786a74385f4e81ebd36efe3efe24c02a8ef56c Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Mon, 21 Aug 2023 16:38:59 +0200
Subject: [PATCH 091/213] corrected some errors in td-cc

---
 src/cc.jl | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 8d60ff6..55db6a2 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1673,14 +1673,14 @@ function calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab,activeorbs)
 end
 
 function calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab,activeorbs)
-  # morba, norbb, morbb, norba = activeorbs
+# morba, norbb, morbb, norba = activeorbs
   norbb, morba, norba, morbb = activeorbs
   occcoreb, occcorea = occcore
   virtualsb, virtualsa = virtuals
   P12 = (2,1,4,3)
   M2 = zeros(Float64,size(T2a))
   if length(T1a) > 0
-    @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
+    @tensoropt T1[a,i] := T1b[a,i] - T1a[a,i]
     @tensoropt T2t[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
 
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
@@ -1729,10 +1729,10 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
     @tensoropt T2ta[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
     @tensoropt T2tab[a,b,i,j] := T2ab[a,b,i,j] + T1a[a,i] * T1b[b,j]
     if !isempty(occcorea) && !isempty(occcoreb)
-      @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
-      @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
-      @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
-      @tensoropt M2[norba,virtualsa,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
+      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
+      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] += T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
+      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] += T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
+      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] += T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
 
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsb,occcoreb][b,i]
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 

From 2faafa34941b738f14e9e5d6d208292f57ed3b5f Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Tue, 22 Aug 2023 14:19:03 +0200
Subject: [PATCH 092/213] Added FR-CCSD

---
 src/ElemCo.jl    |  7 +++-
 src/cc.jl        | 86 ++++++++++++++++++++++++++++--------------------
 src/ecmethods.jl |  3 ++
 3 files changed, 59 insertions(+), 37 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 512171b..00918b1 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -388,7 +388,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
       continue
     end
 
-    dc = (ecmethod.theory == "DC" || ecmethod.theory == "TD-DC")
+    dc = (ecmethod.theory == "DC" || ecmethod.theory == "TD-DC" || ecmethod.theory == "FR-DC")
 
     if ecmethod.exclevel[4] != NoExc
       error("no quadruples implemented yet...")
@@ -442,6 +442,11 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     end
     flush(stdout)
 
+    if ecmethod.theory[1:2] == "FR"
+      add2name = "FR-"*add2name
+    elseif ecmethod.theory[1:2] == "TD"
+      add2name = "TD-"*add2name
+    end
     println(add2name*"$main_name correlation energy: ",ECC)
     println(add2name*"$main_name total energy: ",ECC+EHF)
     t1 = print_time(EC, t1,"CC",1)
diff --git a/src/cc.jl b/src/cc.jl
index 55db6a2..448c0ab 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1556,49 +1556,59 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     d_VOVO, rR2b = nothing, nothing
   end
 
-  if( uppercase(EC.currentMethod[1:2]) == "TD" )
+  if( uppercase(EC.currentMethod[1:2]) == "TD" || uppercase(EC.currentMethod[1:2]) == "FR" )
     # TD-CC assumes open-shell singlet reference morba and norbb occupied
     @assert length(setdiff(SP['o'],SP['O'])) == 1 && length(setdiff(SP['O'],SP['o'])) == 1 "TD-CCSD needs two open-shell alpha beta orbitals"
-    morb = setdiff(SP['o'],SP['O'])[1]
-    norb = setdiff(SP['O'],SP['o'])[1]
-    morba = findfirst(isequal(morb),SP['o'])
-    norbb = findfirst(isequal(norb),SP['O'])
-    morbb = findfirst(isequal(morb),SP['V'])
-    norba = findfirst(isequal(norb),SP['v'])
-    activeorbs = (morba,norbb,morbb,norba)
-    occcorea = collect(1:length(SP['o']))
-    occcoreb = collect(1:length(SP['O']))
-    filter!(x -> x != morba, occcorea)
-    filter!(x -> x != norbb, occcoreb)
-    occcore = (occcorea, occcoreb)
-    virtualsa = collect(1:length(SP['v']))
-    virtualsb = collect(1:length(SP['V']))
-    filter!(x -> x != norba, virtualsa)
-    filter!(x -> x != morbb, virtualsb)
-    virtuals = (virtualsa, virtualsb)
-    println("W: ", R2ab[norba,morbb,morba,norbb])
-    W = R2ab[norba,morbb,morba,norbb]
-    R2ab[norba,morbb,morba,norbb] = 0.0
-    if length(T1a) > 0
-      M1a = calc_M1a(occcore,virtuals,T1b, T2ab, activeorbs)
-      M1b = calc_M1b(occcore,virtuals,T1a, T2ab, activeorbs)
-      @tensoropt R1a[a,i] += M1a[a,i] * W
-      @tensoropt R1b[a,i] += M1b[a,i] * W
-    end
-    if !isempty(occcorea) && !isempty(occcoreb)
-      M2a = calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab, activeorbs)
-      M2b = calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab, activeorbs)
-      @tensoropt R2a[a,b,i,j] += M2a[a,b,i,j] * W
-      @tensoropt R2b[a,b,i,j] += M2b[a,b,i,j] * W
+    morba, norbb, morbb, norba = active_orbitals(EC)
+    if uppercase(EC.currentMethod[1:2]) == "TD"
+      activeorbs = (morba, norbb, morbb, norba)
+      occcorea = collect(1:length(SP['o']))
+      occcoreb = collect(1:length(SP['O']))
+      filter!(x -> x != morba, occcorea)
+      filter!(x -> x != norbb, occcoreb)
+      occcore = (occcorea, occcoreb)
+      virtualsa = collect(1:length(SP['v']))
+      virtualsb = collect(1:length(SP['V']))
+      filter!(x -> x != norba, virtualsa)
+      filter!(x -> x != morbb, virtualsb)
+      virtuals = (virtualsa, virtualsb)
+      println("W: ", R2ab[norba,morbb,morba,norbb])
+      W = R2ab[norba,morbb,morba,norbb]
+      R2ab[norba,morbb,morba,norbb] = 0.0
+      if length(T1a) > 0
+        M1a = calc_M1a(occcore,virtuals,T1b, T2ab, activeorbs)
+        M1b = calc_M1b(occcore,virtuals,T1a, T2ab, activeorbs)
+        @tensoropt R1a[a,i] += M1a[a,i] * W
+        @tensoropt R1b[a,i] += M1b[a,i] * W
+      end
+      if !isempty(occcorea) && !isempty(occcoreb)
+        M2a = calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab, activeorbs)
+        M2b = calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab, activeorbs)
+        @tensoropt R2a[a,b,i,j] += M2a[a,b,i,j] * W
+        @tensoropt R2b[a,b,i,j] += M2b[a,b,i,j] * W
+      end
+      M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
+      @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
+      return R1a, R1b, R2a, R2b, R2ab, W
+    elseif( uppercase(EC.currentMethod[1:2]) == "FR" )
+      R2ab[norba,morbb,morba,norbb] = 0
     end
-    M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
-    @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
-    return R1a, R1b, R2a, R2b, R2ab, W
   end
-
   return R1a, R1b, R2a, R2b, R2ab
 end
 
+function active_orbitals(EC::ECInfo)
+  SP = EC.space
+  @assert length(setdiff(SP['o'],SP['O'])) == 1 && length(setdiff(SP['O'],SP['o'])) == 1 "Assumed two open-shell alpha beta orbitals here."
+  morb = setdiff(SP['o'],SP['O'])[1]
+  norb = setdiff(SP['O'],SP['o'])[1]
+  morba = findfirst(isequal(morb),SP['o'])
+  norbb = findfirst(isequal(norb),SP['O'])
+  morbb = findfirst(isequal(morb),SP['V'])
+  norba = findfirst(isequal(norb),SP['v'])
+  return morba,norbb,morbb,norba
+end
+
 function calc_M1a(occcore,virtuals,T1, T2, activeorbs)
   morba, norbb, morbb, norba = activeorbs
   occcorea, occcoreb = occcore
@@ -1862,6 +1872,10 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
     T2a += update_doubles(EC,R2a)
     T2b += update_doubles(EC,R2b;spincase=SCβ)
     T2ab += update_doubles(EC,R2ab;spincase=SCαβ)
+    if( uppercase(EC.currentMethod[1:2]) == "FR" )
+      morba, norbb, morbb, norba = active_orbitals(EC)
+      T2ab[norba,morbb,morba,norbb] = 1.0
+    end
     if nosing
       T2a,T2b,T2ab = perform(diis,[T2a,T2b,T2ab],[R2a,R2b,2.0*R2ab])
       En = 0.0
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index 5047775..e5ca678 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -34,6 +34,9 @@ struct ECMethod
     if uppercase(mname[ipos:ipos+1]) == "TD"
       theory = "TD-"
       ipos += 3
+    elseif uppercase(mname[ipos:ipos+1]) == "FR"
+      theory = "FR-"
+      ipos += 3
     end
     if uppercase(mname[ipos]) == 'U'
       unrestricted = true

From ad3540a5e3fb5e37b5465500610e65c7f0bf46ea Mon Sep 17 00:00:00 2001
From: Fangcheng Wu <equationmes@gmail.com>
Date: Tue, 22 Aug 2023 15:19:19 +0200
Subject: [PATCH 093/213] function comments updated

---
 src/dfmcscf.jl | 77 +++++++++++++++++++++++++++++++++++---------------
 1 file changed, 55 insertions(+), 22 deletions(-)

diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index 1fb9248..d9b6688 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -11,10 +11,12 @@ export dfmcscf
 export davidson
 
 """
-calc density matrix of active electrons, 
-D1[t,u] = <E_tu> = <a†_t a_u>, 
-D2[t,u,v,w] = 1/2  <E_tu,vw + E_ut,vw>, 
-in which E_tu,vw = E_tu E_vw - δ_uv E_tw = a†_t a†_v a_w a_u, 
+    denMatCreate(EC::ECInfo)
+
+D1[t,u] = ``\\langle\\Psi|\\hat{E}_{tu}|\\Psi\\rangle  = \\langle \\Psi |\\hat{a}^\\dagger_t \\hat{a}_u|\\Psi\\rangle``, 
+D2[t,u,v,w] = ``\\frac{1}{2} \\langle\\Psi|\\hat{E}_{tu,vw}+\\hat{E}_{ut,vw}|\\Psi\\rangle``, 
+in which ``\\hat{E}_{tu,vw} = \\hat{E}_{tu} \\hat{E}_{vw} - \\delta_{uv} \\hat{E}_{tw} = \\hat{a}^\\dagger_{t} \\hat{a}^\\dagger_{v} \\hat{a}_{w} \\hat{a}_{u}``, 
+Give the one particle density matrix and two particle density matrix of active electrons, 
 return D1 and D2
 """
 function denMatCreate(EC::ECInfo)
@@ -26,12 +28,14 @@ function denMatCreate(EC::ECInfo)
 end
 
 """
-read the μνL density fitting integral, 
+    projDenFitInt(EC::ECInfo, cMO::Matrix)
+
+Read the μνL density fitting integral, 
 project to μjL and μuL with the coefficients cMO, 
 j -> doubly occupied orbital, u -> active orbital, 
 save in "mudL" and "muaL" in EC disk, 
 """
-function projDenFitInt(EC::ECInfo, cMO)
+function projDenFitInt(EC::ECInfo, cMO::Matrix)
   μνL = load(EC,"munuL")
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
@@ -46,12 +50,14 @@ function projDenFitInt(EC::ECInfo, cMO)
 end
 
 """
-calc fock matrix in atomic orbital basis (μ,ν,σ,ρ), 
+    dffockCAS(EC::ECInfo, cMO::Matrix, D1::Matrix)
+
+Calculate fock matrix in atomic orbital basis (μ,ν,σ,ρ),     
 return matrix fock and fockClosed, 
 first index as atomic orbital, second as molecular orbital, 
 d -> doubly occupied orbital, a -> active orbital
 """
-function dffockCAS(EC,cMO,D1)
+function dffockCAS(EC::ECInfo, cMO::Matrix, D1::Matrix)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
   CMO2 = cMO[:,occ2]
@@ -77,10 +83,12 @@ function dffockCAS(EC,cMO,D1)
 end
 
 """
-calc the A matrix in molecular basis p,q,r,s, 
+    dfACAS(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClosed::Matrix)
+
+Calculate the A matrix in molecular basis p,q,r,s, 
 return matrix A
 """
-function dfACAS(EC,cMO,D1,D2,fock,fockClosed)
+function dfACAS(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClosed::Matrix)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
   CMO2 = cMO[:,occ2]
@@ -98,11 +106,13 @@ function dfACAS(EC,cMO,D1,D2,fock,fockClosed)
 end
 
 """
-to return the g as a vector with A given, 
+    function calc_g(A::Matrix, EC::ECInfo)
+
+Transform the matrix A to a vector g, 
 first index r as active and virtual orbitals reordered with [occ1o;occv], 
 second index k as occupied orbitals reordered with [occ2;occ1o]
 """
-function calc_g(A, EC)
+function calc_g(A::Matrix, EC::ECInfo)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
   @tensoropt g[r,s] := A[r,s] - A[s,r]
@@ -113,11 +123,13 @@ function calc_g(A, EC)
 end
 
 """
-return h
-first index r,s refer to open orbitals reordered in [occ1o;occv], 
-second index k,l refers to occupied orbitals reordered in [occ2;occ1o]
+    calc_h(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClosed::Matrix, A::Matrix)
+
+Calculate Hessian matrix h
+first indexes r,s refer to open orbitals reordered in [occ1o;occv], 
+second indexes k,l refer to occupied orbitals reordered in [occ2;occ1o]
 """
-function calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
+function calc_h(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClosed::Matrix, A::Matrix)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
   occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
@@ -175,11 +187,12 @@ function calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
 end
 
 """
-return the electronic energy with the given density matrices and (updated) cMO
-formular to be added here
+    calc_realE(EC::ECInfo, fockClosed::Matrix, D1::Matrix, D2, cMO::Matrix)
 
+Calculate the energy with the given density matrices and (updated) cMO, 
+formular to be added here
 """
-function calc_realE(EC, fockClosed, D1, D2, cMO)
+function calc_realE(EC::ECInfo, fockClosed::Matrix, D1::Matrix, D2, cMO::Matrix)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2) # to be modified
   hsmall = load(EC,"hsmall")
@@ -195,6 +208,16 @@ function calc_realE(EC, fockClosed, D1, D2, cMO)
   return E
 end
 
+"""
+    davidson(H::Matrix, N::Integer, n::Integer, thres::Number, convTrack::Bool=false)
+
+calculate one of the eigenvalues and corresponding eigenvector of the matrix H
+(usually the lowest eigenvalue), 
+N is the size of the matrix H, 
+n is the maximal size of projected matrix, 
+thres is the criterion of convergence, 
+convTrack is to decide whether the tracking of eigenvectors is used
+"""
 function davidson(H::Matrix, N::Integer, n::Integer, thres::Number, convTrack::Bool=false)
   V = zeros(N,n)
   σ = zeros(N,n)
@@ -239,7 +262,10 @@ function davidson(H::Matrix, N::Integer, n::Integer, thres::Number, convTrack::B
 end
 
 """
-find a λ to fit x in trust region,
+    λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::Matrix, g::Vector)
+
+find the rotation parameters as the vector x in trust region,
+tuning λ with the norm of x in the iterations, 
 return λ and x
 """
 function λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::Matrix, g::Vector)
@@ -294,9 +320,11 @@ function λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::M
 end
 
 """
-calc U matrix (approximately unitary because of the anti-hermitian property of the R)
+    function calc_U(EC::ECInfo, N_MO::Integer, x::Vector)
+
+calculate U matrix (approximately unitary because of the anti-hermitian property of the R)
 """
-function calc_U(EC, N_MO::Integer, x::Vector)
+function calc_U(EC::ECInfo, N_MO::Integer, x::Vector)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
   occv = setdiff(1:N_MO, EC.space['o']) # to be modified
@@ -326,6 +354,11 @@ function checkE_modifyTrust(E, E_former, E_2o, trust)
   return reject, trust
 end
 
+"""
+    dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
+
+Main body of density fitting Multi-Configuration self convergent field method
+"""
 function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
   # constant system parameter 
   Enuc = generate_integrals(ms, EC; save3idx=!direct)

From a1d41a82b30b54f0afb643ebfdaeff1e9c31d2a5 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 23 Aug 2023 11:33:34 +0200
Subject: [PATCH 094/213] Clean up

---
 Project.toml       |  4 ---
 src/ElemCo.jl      | 67 ------------------------------------------
 src/dfdump.jl      |  2 +-
 src/dfhf.jl        |  6 ++--
 src/dfmcscf.jl     | 72 +++++++++++++++++++++++++---------------------
 src/dump.jl        | 11 -------
 src/fock.jl        | 54 +---------------------------------
 src/tensortools.jl |  8 ------
 8 files changed, 45 insertions(+), 179 deletions(-)

diff --git a/Project.toml b/Project.toml
index 574cd36..360f581 100644
--- a/Project.toml
+++ b/Project.toml
@@ -7,15 +7,11 @@ version = "1.0.0-DEV"
 ArgParse = "c7e460c6-2fb9-53a9-8c5b-16f535851c63"
 GaussianBasis = "9bb1a3dc-0d1c-467e-84f5-0c4ef701360a"
 IterativeSolvers = "42fd0dbc-a981-5370-80f2-aaf504508153"
-JLD = "4138dd39-2aa7-5051-a626-17a0bb65d9c8"
-JacobiDavidson = "11c68b98-9c9b-11e8-267b-bbb95576cead"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
-LinearMaps = "7a12625a-238d-50fd-b39a-03d52299707e"
 MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2"
 Mmap = "a63ad114-7e13-5084-954f-fe012c677804"
 NPZ = "15e1cf62-19b3-5cfa-8e77-841668bca605"
 Parameters = "d96e819e-fc66-5662-9728-84c9c7592b0a"
-Plots = "91a5bcdd-55d7-5caf-9e0b-520d859cae80"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
 
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index ca01d4f..17ee618 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -112,25 +112,6 @@ function parse_commandline(EC::ECInfo)
   return fcidump_file, method, occa, occb
 end
 
-function run_davidson(n::Integer, nIt::Integer, thres::Number)
-  H = Matrix(Hermitian(rand(n,n)))
-  t = time()
-  e_davidson = davidson(H,n,nIt,thres)
-  println("david time ", time()-t)
-  println("davidson eigenvalue: ", e_davidson[1])
-  t = time()
-  e,x = eigen(H)
-  println("eigen time ", time()-t)
-  e_index = findmax(-abs.(e.-e_davidson[1]))[2]
-  println("difference between eigenvector ", norm(x[:,e_index]-e_davidson[2]))
-  println(e_index)
-  if e_index > 2 && e_index < n-2
-    println("nearest Es: ", e[e_index-2:e_index+2])
-  else
-    println("lowest Es: ", e[1:5])
-  end
-end
-
 function run_mcscf()
   xyz="bohr
      O      0.000000000    0.000000000   -0.130186067
@@ -191,39 +172,6 @@ function run_hf()
   # ϵ,cMO = dfmcscf(ms,EC,direct=false)
 end
 
-
-function run_uhff()
-  xyz="bohr
-     O      0.000000000    0.000000000   -0.130186067
-     H1     0.000000000    1.489124508    1.033245507
-     H2     0.000000000   -1.489124508    1.033245507"
-
-
-  basis = Dict("ao"=>"cc-pVDZ",
-             "jkfit"=>"cc-pvtz-jkfit",
-             "mp2fit"=>"cc-pvdz-rifit")
-
-  ms = MSys(xyz,basis)
-
-  nelec = guess_nelec(ms)+1
-  norb = guess_norb(ms)
-  occa = "-"*string((nelec+1)÷2)
-  occb = "-"*string(nelec÷2)
-  EC = ECInfo()
-  mkpath(EC.scr)
-  EC.scr = mktempdir(EC.scr)
-  SP = EC.space
-  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec)
-  SP[':'] = 1:norb
-  EC.options.scf.maxit = 0
-  ϵ,cMO = dfhf(ms,EC,direct=false)
-  fcidump = "DF_HF_TEST.FCIDUMP"
-  dfdump(ms,EC,cMO,fcidump)
-  EC.ignore_error = true
-  EHF, EMP2, EDCSD = ECdriver(EC, "ump2"; fcidump,occa,occb)
-#  ϵ,cMO = dfmcscf(ms,EC,direct=false)
-end
-
 function setup_scratch_and_fcidump(EC::ECInfo, fcidump, occa="-", occb="-" )
   t1 = time_ns()
   # create scratch directory
@@ -235,7 +183,6 @@ function setup_scratch_and_fcidump(EC::ECInfo, fcidump, occa="-", occb="-" )
   println(size(EC.fd.int2))
   norb = headvar(EC.fd, "NORB")
   nelec = headvar(EC.fd, "NELEC")
-  println("nelec when reading fcidump ", nelec)
   ms2 = headvar(EC.fd, "MS2")
 
   SP = EC.space
@@ -275,21 +222,7 @@ function calc_HF_energy(EC::ECInfo, closed_shell)
   if closed_shell
     EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP['o']]) + EC.fd.int0
   else
-    println("UHF here")
     EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP['o']]) + sum(diag(integ1(EC.fd, SCβ))[SP['O']])) + EC.fd.int0
-    println(SP['o'], SP['O'])
-    println("integ1 start")
-    display(integ1(EC.fd, SCα) )
-    println("EC.ϵo start")
-    display(EC.ϵo)
-    println("EC.ϵob start")
-    display(EC.ϵob)
-    println("E_α ", sum(EC.ϵo))
-    println("E_β ", sum(EC.ϵob))
-    println(EC.fd.int0)
-    println("E_H1 ", sum(diag(integ1(EC.fd, SCα))[SP['o']]) + sum(diag(integ1(EC.fd, SCβ))[SP['O']]))
-    println("E_H2 ", 0.5 * (sum(EC.ϵo)+sum(EC.ϵob) - (sum(diag(integ1(EC.fd, SCα))[SP['o']]) + sum(diag(integ1(EC.fd, SCβ))[SP['O']]))))
-    println(EHF - EC.fd.int0)
   end
   return EHF
 end
diff --git a/src/dfdump.jl b/src/dfdump.jl
index 7688f52..2cd6a41 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -44,7 +44,7 @@ end
 """ generate fcidump using df integrals and store in dumpfile """
 function dfdump(ms::MSys, EC::ECInfo, cMO, dumpfile = "FCIDUMP")
   println("generating fcidump $dumpfile")
-  nelec = guess_nelec(ms)+1 # to be modified
+  nelec = guess_nelec(ms)
   fdump = FDump(size(cMO,2), nelec)
   generate_integrals(ms, EC, fdump, cMO)
   println("writing fcidump $dumpfile")
diff --git a/src/dfhf.jl b/src/dfhf.jl
index a94d6d1..e998052 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -111,10 +111,11 @@ function guess_sad(ms::MSys, EC::ECInfo)
   bminao = BasisSet(minao,genxyz(ms,bohr=false))
   bao,bfit = generate_basis(ms)
   smin2ao = overlap(bminao,bao)
+  smin = overlap(bminao)
   eldist = electron_distribution(ms,minao)
   sao = load(EC,"sao")
-  denao = smin2ao' * diagm(eldist) * smin2ao
-  n,cMO = eigen(Hermitian(-denao),Hermitian(sao))
+  denao = smin2ao' * diagm(eldist./diag(smin)) * smin2ao
+  eigs,cMO = eigen(Hermitian(-denao),Hermitian(sao))
   return cMO
 end
 
@@ -141,7 +142,6 @@ function dfhf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
   diis = Diis(EC.scr)
   thren = sqrt(EC.options.scf.thr)*0.1
   Enuc = generate_integrals(ms, EC; save3idx=!direct)
-  println("Enuc ", Enuc)
   if direct
     bao,bfit = generate_basis(ms)
   end
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index d9b6688..ae4c3b1 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -13,11 +13,12 @@ export davidson
 """
     denMatCreate(EC::ECInfo)
 
-D1[t,u] = ``\\langle\\Psi|\\hat{E}_{tu}|\\Psi\\rangle  = \\langle \\Psi |\\hat{a}^\\dagger_t \\hat{a}_u|\\Psi\\rangle``, 
-D2[t,u,v,w] = ``\\frac{1}{2} \\langle\\Psi|\\hat{E}_{tu,vw}+\\hat{E}_{ut,vw}|\\Psi\\rangle``, 
-in which ``\\hat{E}_{tu,vw} = \\hat{E}_{tu} \\hat{E}_{vw} - \\delta_{uv} \\hat{E}_{tw} = \\hat{a}^\\dagger_{t} \\hat{a}^\\dagger_{v} \\hat{a}_{w} \\hat{a}_{u}``, 
-Give the one particle density matrix and two particle density matrix of active electrons, 
-return D1 and D2
+Calculate the one particle density matrix and two particle density matrix of active electrons
+for high-spin determinant.
+D1[t,u] = ``^1D^t_u = ⟨Ψ|\\hat{E}^t_u|Ψ⟩  = ⟨ Ψ |∑_σ \\hat{a}^†_{tσ} \\hat{a}_{uσ}|Ψ⟩``, 
+D2[t,u,v,w] = ``=^2D^{tv}_{uw}=0.5 ⟨Ψ|\\hat{E}^{tv}_{uw}+\\hat{E}^{uv}_{tw}|Ψ⟩``, 
+in which ``\\hat{E}_{tu,vw} = \\hat{E}^t_u \\hat{E}^v_w - δ_{uv} \\hat{E}^t_w = ∑_{στ}\\hat{a}^†_{tσ} \\hat{a}^†_{vτ} \\hat{a}_{wτ} \\hat{a}_{uσ}``.
+Return D1 and D2.
 """
 function denMatCreate(EC::ECInfo)
   SP = EC.space
@@ -33,7 +34,7 @@ end
 Read the μνL density fitting integral, 
 project to μjL and μuL with the coefficients cMO, 
 j -> doubly occupied orbital, u -> active orbital, 
-save in "mudL" and "muaL" in EC disk, 
+save in "mudL" and "muaL" on disk. 
 """
 function projDenFitInt(EC::ECInfo, cMO::Matrix)
   μνL = load(EC,"munuL")
@@ -52,10 +53,10 @@ end
 """
     dffockCAS(EC::ECInfo, cMO::Matrix, D1::Matrix)
 
-Calculate fock matrix in atomic orbital basis (μ,ν,σ,ρ),     
-return matrix fock and fockClosed, 
-first index as atomic orbital, second as molecular orbital, 
-d -> doubly occupied orbital, a -> active orbital
+Calculate fock matrices in atomic orbital basis.     
+Return matrix fock and fockClosed.
+fockClosed[μ,ν] = ``^cf_μ^ν = h_μ^ν + 2v_{μi}^{νi} - v_{μi}^{iν}``, 
+fock[μ,ν] = ``f_μ^ν = ^cf_μ^ν + D^t_u (v_{μt}^{νu} - 0.5 v_{μt}^{uν})``.
 """
 function dffockCAS(EC::ECInfo, cMO::Matrix, D1::Matrix)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
@@ -85,8 +86,8 @@ end
 """
     dfACAS(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClosed::Matrix)
 
-Calculate the A matrix in molecular basis p,q,r,s, 
-return matrix A
+Calculate the A-intermediate matrix in molecular orbital basis.
+return matrix A[p,q]
 """
 function dfACAS(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClosed::Matrix)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
@@ -106,11 +107,11 @@ function dfACAS(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClose
 end
 
 """
-    function calc_g(A::Matrix, EC::ECInfo)
+    calc_g(A::Matrix, EC::ECInfo)
 
-Transform the matrix A to a vector g, 
-first index r as active and virtual orbitals reordered with [occ1o;occv], 
-second index k as occupied orbitals reordered with [occ2;occ1o]
+Calculate the orbital gradient g by antisymmetrizing the matrix A
+and rearranging the elements.
+The order of the elements in g[r,k] is (active|virtual) × (closed-shell|active) 
 """
 function calc_g(A::Matrix, EC::ECInfo)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
@@ -125,9 +126,9 @@ end
 """
     calc_h(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClosed::Matrix, A::Matrix)
 
-Calculate Hessian matrix h
-first indexes r,s refer to open orbitals reordered in [occ1o;occv], 
-second indexes k,l refer to occupied orbitals reordered in [occ2;occ1o]
+Calculate Hessian matrix `h[rk,sl]`. `rk` and `sl` are combined indices of `r,k` and `s,l`, where
+indexes r,s refer to open orbitals reordered as (active|virtual), 
+and indexes k,l refer to occupied orbitals reordered as (closed-shell|active).
 """
 function calc_h(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClosed::Matrix, A::Matrix)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
@@ -190,7 +191,7 @@ end
     calc_realE(EC::ECInfo, fockClosed::Matrix, D1::Matrix, D2, cMO::Matrix)
 
 Calculate the energy with the given density matrices and (updated) cMO, 
-formular to be added here
+``E = (h_i^i + ^cf_i^i) + ^1D^t_u ^cf_t^u + 0.5 ^2D^{tv}_{uw} v_{tv}^{uw}``.
 """
 function calc_realE(EC::ECInfo, fockClosed::Matrix, D1::Matrix, D2, cMO::Matrix)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
@@ -211,7 +212,7 @@ end
 """
     davidson(H::Matrix, N::Integer, n::Integer, thres::Number, convTrack::Bool=false)
 
-calculate one of the eigenvalues and corresponding eigenvector of the matrix H
+Calculate one of the eigenvalues and corresponding eigenvector of the matrix H
 (usually the lowest eigenvalue), 
 N is the size of the matrix H, 
 n is the maximal size of projected matrix, 
@@ -264,9 +265,9 @@ end
 """
     λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::Matrix, g::Vector)
 
-find the rotation parameters as the vector x in trust region,
-tuning λ with the norm of x in the iterations, 
-return λ and x
+Find the rotation parameters as the vector x in trust region,
+tuning λ with the norm of x in the iterations.
+Return λ and x.
 """
 function λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::Matrix, g::Vector)
   x = zeros(size(h,1))
@@ -299,7 +300,7 @@ function λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::M
     x = vec[2:end] ./ (vec[1]*λ)
     # check if square of norm of x in trust region (0.8*trust ~ trust)
     sumx2 = (1/vec[1]^2 - 1) / λ^2
-    if sumx2 > trust 
+    if sumx2 > trust
       λl = λ
     elseif sumx2 < 0.8*trust
       λr = λ
@@ -320,9 +321,10 @@ function λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::M
 end
 
 """
-    function calc_U(EC::ECInfo, N_MO::Integer, x::Vector)
+    calc_U(EC::ECInfo, N_MO::Integer, x::Vector)
 
-calculate U matrix (approximately unitary because of the anti-hermitian property of the R)
+calculate orbital-rotational matrix U (approximately unitary because of the anti-hermitian property of the R
+which is constructed from `x`).
 """
 function calc_U(EC::ECInfo, N_MO::Integer, x::Vector)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
@@ -333,10 +335,17 @@ function calc_U(EC::ECInfo, N_MO::Integer, x::Vector)
   R[[occ1o;occv],[occ2;occ1o]] = R_sub
   R[[occ2;occ1o],[occ1o;occv]] = -1.0 .* transpose(R_sub)
   U = 1.0 * Matrix(I,N_MO,N_MO) + R
-  U = U + 1/2 .* R*R + 1/6 .* R*R*R 
+  U = U + 1/2 .* R*R + 1/6 .* R*R*R
   return U
 end
 
+"""
+    checkE_modifyTrust(E::Number, E_former::Number, E_2o::Number, trust::Number)
+
+Check if the energy E is lower than the former energy E_former,
+if not, reject the update of coefficients and modify the trust region.
+Return reject::Bool and trust.
+"""
 function checkE_modifyTrust(E, E_former, E_2o, trust)
   energy_diff = E - E_former
   energy_quotient = energy_diff / E_2o
@@ -357,13 +366,12 @@ end
 """
     dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
 
-Main body of density fitting Multi-Configuration self convergent field method
+Main body of Density-Fitted Multi-Configurational Self-Consistent-Field method
 """
 function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
-  # constant system parameter 
   Enuc = generate_integrals(ms, EC; save3idx=!direct)
   sao = load(EC,"sao")
-  N = size(sao,2) # number of atomic orbitals
+  nAO = size(sao,2) # number of atomic orbitals
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
   if size(occ1o,1) == 0
@@ -412,7 +420,7 @@ function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
     println("2nd order perturbation energy difference: ", E_2o)
     
     # calc rotation matrix U
-    U = calc_U(EC, N, x)
+    U = calc_U(EC, nAO, x)
     println("difference between U and a real unitary matrix: ", sum((U'*U-I).^2))
 
     # update cMO with U
diff --git a/src/dump.jl b/src/dump.jl
index d2cb2da..620fa73 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -81,7 +81,6 @@ end
 """return 2-e⁻ integrals """
 function integ2(fd::FDump,spincase::SpinCase = SCα)
   if !fd.uhf
-    println("return wrongggggggg")
     return fd.int2
   elseif spincase == SCα
     return fd.int2aa
@@ -100,20 +99,17 @@ function read_fcidump(fcidump::String)
   fd = FDump()
   fd.head = read_header(fdf)
   fd.uhf = (headvar(fd, "IUHF") > 0)
-  println("whether fd.uhf is true or not ",fd.uhf)
   simtra = (headvar(fd, "ST") > 0)
   if simtra
     println("Non-Hermitian")
   end
   if isnothing(headvar(fd, "NPY2")) && isnothing(headvar(fd, "NPY2AA"))
     # read integrals from fcidump file
-    println("read integrals from fcidump file")
     read_integrals!(fd,fdf)
     close(fdf)
   else
     close(fdf)
     # read integrals from npy files
-    println("read integrals from fcidump file")
     read_integrals!(fd,dirname(fcidump))
   end
   return fd
@@ -300,13 +296,9 @@ function read_integrals!(fd::FDump, fdfile::IOStream)
     end
     fd.int2ab = zeros(norb,norb,norb,norb)
   else
-    print("hahahhahahahh")
     fd.int1 = zeros(norb,norb)
     if fd.triang
-      println("triang")
       fd.int2 = zeros(norb,norb,norb*(norb+1)÷2)
-      println("size of int2, ", size(fd.int2))
-      println("size of int2ab, ", size(fd.int2ab))
     else
       fd.int2 = zeros(norb,norb,norb,norb)
     end
@@ -327,8 +319,6 @@ function read_integrals!(fd::FDump, fdfile::IOStream)
     if i1 > norb || i2 > norb || i3 > norb || i4 > norb
       error("Index larger than norb: "*linestr)
     end
-
-
     if i4 > 0
       if spincase == 0
         if fd.uhf
@@ -351,7 +341,6 @@ function read_integrals!(fd::FDump, fdfile::IOStream)
       elseif spincase == 4
         set_int1!(fd.int1b,i1,i2,integ,simtra)
       else
-        println(i1, i2, i3, i4, spincase)
         error("Unexpected 1-el integrals for spin-case "*string(spincase))
       end
     elseif i1 <= 0
diff --git a/src/fock.jl b/src/fock.jl
index 1cf66a6..71f4997 100644
--- a/src/fock.jl
+++ b/src/fock.jl
@@ -27,77 +27,25 @@ end
 """ calc uhf fock matrix """
 function gen_fock(EC::ECInfo, spincase::SpinCase)
   @tensoropt fock[p,q] := integ1(EC.fd,spincase)[p,q] 
-  fock = zeros(size(integ1(EC.fd,spincase)))
-  println()
-  println(spincase)
-  ϵ = diag(fock)
-  if spincase == SCα
-    E = sum(ϵ[1:6])
-  else
-    E = sum(ϵ[1:5])
-  end
-  println("E0 ", E)
-
   if spincase == SCα
     @tensoropt fock[p,q] += ints2(EC,":O:O",SCαβ)[p,i,q,i]
-    #println("size ints2 ", size(ints2(EC,":O:O",SCαβ)))
-    display(fock)
     spo='o'
     spv='v'
     spin = "α"
   else
     @tensoropt fock[p,q] += ints2(EC,"o:o:",SCαβ)[i,p,i,q]
-    #print("size ints2 ", size(ints2(EC,":O:O",SCαβ)))
-    display(fock)
     spo='O'
     spv='V'
     spin = "β"
   end
-  
-  ϵ = diag(fock)
-  #println(ϵ)
-  if spincase == SCα
-    E = sum(ϵ[1:6])
-  else
-    E = sum(ϵ[1:5])
-  end
-  println("E1 ", E)
-
-
-  ϵ = diag(fock)
-  ϵo = ϵ[EC.space[spo]]
-  ϵv = ϵ[EC.space[spv]]
-
-  println("____________________________________________________________________")
-  return fock, ϵo, ϵv
-
-
   @tensoropt begin
     fock[p,q] += ints2(EC,":"*spo*":"*spo,spincase)[p,i,q,i]
+    fock[p,q] -= ints2(EC,":"*spo*spo*":",spincase)[p,i,i,q]
   end
   ϵ = diag(fock)
-  if spincase == SCα
-    E = sum(ϵ[1:6])
-  else
-    E = sum(ϵ[1:5])
-  end
-  println("E2 ", E)
-
-  @tensoropt begin
-  fock[p,q] -= ints2(EC,":"*spo*spo*":",spincase)[p,i,i,q]
-    ϵ = diag(fock)
-  end
-  if spincase == SCα
-    E = sum(ϵ[1:6])
-  else
-    E = sum(ϵ[1:5])
-  end
-  println("E3 ", E)
-  ϵ = diag(fock)
   ϵo = ϵ[EC.space[spo]]
   ϵv = ϵ[EC.space[spv]]
   println("Occupied $spin orbital energies: ",ϵo)
-  println("____________________________________________________________________")
   return fock, ϵo, ϵv
 end
 
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 263cbe2..4a83999 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -103,24 +103,16 @@ function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
     sc = spincase
   end
   allint = integ2(EC.fd, sc)
-  println("size of allint ", size(allint))
   if ndims(allint) == 4
     return allint[EC.space[spaces[1]],EC.space[spaces[2]],EC.space[spaces[3]],EC.space[spaces[4]]]
   elseif detri
     # last two indices as a triangular index, desymmetrize
     @assert ndims(allint) == 3
     out = Array{Float64}(undef,length(EC.space[spaces[1]]),length(EC.space[spaces[2]]),length(EC.space[spaces[3]]),length(EC.space[spaces[4]]))
-    
     cio, maski = triinds(EC,EC.space[spaces[3]],EC.space[spaces[4]])
-
     out[:,:,cio] = allint[EC.space[spaces[1]],EC.space[spaces[2]],maski]
-
     cio, maski = triinds(EC,EC.space[spaces[4]],EC.space[spaces[3]],true)
-    #println("maski", maski)
-    println(size(cio))
-    println(cio[size(cio)[1]])
     out[:,:,cio] = permutedims(allint[EC.space[spaces[2]],EC.space[spaces[1]],maski],(2,1,3))
-    println("size of out ", size(out))
     return out
   else
     cio, maski = triinds(EC,EC.space[spaces[3]],EC.space[spaces[4]])

From 723e71ea9c71bd074f338780d9d6721e0d54f3f8 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 23 Aug 2023 14:01:49 +0200
Subject: [PATCH 095/213] Fix ms/EC and occvirt

---
 src/ElemCo.jl  | 82 +++-----------------------------------------------
 src/dfmcscf.jl | 10 +++---
 src/ecinfos.jl |  8 ++---
 3 files changed, 13 insertions(+), 87 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 22ba577..1d7b0eb 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -287,85 +287,11 @@ function run_mcscf()
              "jkfit"=>"cc-pvtz-jkfit",
              "mp2fit"=>"cc-pvdz-rifit")
 
-  ms = MSys(xyz,basis)
-
-  # ms2 = 1
-  # charge = -1
-  ms2 = 2
-  charge = -2
-  nelec = guess_nelec(ms)-charge
-  norb = guess_norb(ms)
-  occa = "-"*string((nelec+ms2)÷2)
-  occb = "-"*string((nelec-ms2)÷2)
-  EC = ECInfo()
-  mkpath(EC.scr)
-  EC.scr = mktempdir(EC.scr)
-  SP = EC.space
-  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec)
-  SP[':'] = 1:norb
-
-  #ϵ,cMO = dfhf(ms,EC,direct=true)
-  dfmcscf(ms,EC,direct=false)
-end
-
-function run_hf()
-  xyz="bohr
-     O      0.000000000    0.000000000   -0.130186067
-     H1     0.000000000    1.489124508    1.033245507
-     H2     0.000000000   -1.489124508    1.033245507"
-
-
-  basis = Dict("ao"=>"cc-pVDZ",
-             "jkfit"=>"cc-pvtz-jkfit",
-             "mp2fit"=>"cc-pvdz-rifit")
-
-  ms = MSys(xyz,basis)
-
-  nelec = guess_nelec(ms)
-  norb = guess_norb(ms)
-  occa = "-"*string((nelec+1)÷2)
-  occb = "-"*string(nelec÷2)
-  EC = ECInfo()
-  mkpath(EC.scr)
-  EC.scr = mktempdir(EC.scr)
-  SP = EC.space
-  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec)
-  SP[':'] = 1:norb
-
-  ϵ,cMO = dfhf(ms,EC,direct=true)
-  # ϵ,cMO = dfmcscf(ms,EC,direct=false)
-end
-
-function run_mcscf()
-  xyz="bohr
-     O      0.000000000    0.000000000   -0.130186067
-     H1     0.000000000    1.489124508    1.033245507
-     H2     0.000000000   -1.489124508    1.033245507"
-
-
-  basis = Dict("ao"=>"cc-pVDZ",
-             "jkfit"=>"cc-pvtz-jkfit",
-             "mp2fit"=>"cc-pvdz-rifit")
-
-  ms = MSys(xyz,basis)
-
-  # ms2 = 1
-  # charge = -1
-  ms2 = 2
-  charge = -2
-  nelec = guess_nelec(ms)-charge
-  norb = guess_norb(ms)
-  occa = "-"*string((nelec+ms2)÷2)
-  occb = "-"*string((nelec-ms2)÷2)
-  EC = ECInfo()
-  mkpath(EC.scr)
-  EC.scr = mktempdir(EC.scr)
-  SP = EC.space
-  SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec)
-  SP[':'] = 1:norb
+  EC = ECInfo(ms=MSys(xyz,basis))
+  setup!(EC,ms2=2,charge=-2)
 
-  #ϵ,cMO = dfhf(ms,EC,direct=true)
-  dfmcscf(ms,EC,direct=false)
+  #ϵ,cMO = dfhf(EC,direct=true)
+  dfmcscf(EC,direct=false)
 end
 
 function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", occa="-", occb="-", use_kext::Bool=true)
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index ae4c3b1..3a3dcd7 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -286,7 +286,7 @@ function λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::M
     W[2:N_rk+1,2:N_rk+1] = h./λ
     W = Matrix(Hermitian(W))
     vec = zeros(N_rk+1)
-    if N_rk < 600
+    if N_rk < 6
       vals, vecs = eigen(W)
       vec = vecs[:,1]
     else
@@ -364,12 +364,12 @@ function checkE_modifyTrust(E, E_former, E_2o, trust)
 end
 
 """
-    dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
+    dfmcscf(EC::ECInfo; direct = false, guess = GUESS_SAD)
 
 Main body of Density-Fitted Multi-Configurational Self-Consistent-Field method
 """
-function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
-  Enuc = generate_integrals(ms, EC; save3idx=!direct)
+function dfmcscf(EC::ECInfo; direct = false, guess = GUESS_SAD)
+  Enuc = generate_integrals(EC; save3idx=!direct)
   sao = load(EC,"sao")
   nAO = size(sao,2) # number of atomic orbitals
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
@@ -379,7 +379,7 @@ function dfmcscf(ms::MSys, EC::ECInfo; direct = false, guess = GUESS_SAD)
   end
 
   # cMO and density matrices initialization
-  cMO = guess_orb(ms,EC,guess)
+  cMO = guess_orb(EC,guess)
   D1, D2 = denMatCreate(EC)
 
   # calc initial energy
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 3eb8604..79fbe23 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -72,13 +72,13 @@ function setup!(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, m
     println(size(EC.fd.int2))
     norb = headvar(EC.fd, "NORB")
     nelec = (nelec==0) ? headvar(EC.fd, "NELEC") : nelec
-    nelec += charge
+    nelec -= charge
     ms2 = (ms2==0) ? headvar(EC.fd, "MS2") : ms2
     orbsym = convert(Vector{Int},headvar(EC.fd, "ORBSYM"))
   elseif ms_exists(EC.ms)
     norb = guess_norb(EC.ms) 
     nelec = (nelec==0) ? guess_nelec(EC.ms) : nelec
-    nelec += charge
+    nelec -= charge
     ms2 = (ms2==0) ? mod(nelec,2) : ms2
     orbsym = ones(Int,norb)
   else
@@ -114,7 +114,7 @@ end
   `-3+5-8+10-12` → `[1 2 3 5 6 7 8 10 11 12]`
   or use ':' and ';' instead of '-' and '+', respectively.
 """
-function parse_orbstring(orbs::String; orbsym = Vector{Int})
+function parse_orbstring(orbs::String; orbsym = Vector{Int}())
   # make it in julia syntax
   orbs1 = replace(orbs,"-"=>":")
   orbs1 = replace(orbs1,"+"=>";")
@@ -183,7 +183,7 @@ end
   If both are "-", the occupation is deduced from `nelec` and `ms2`.
   The optional argument `orbsym` is a vector with length norb of orbital symmetries (1 to 8) for each orbital.
 """
-function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym = Vector{Int})
+function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym = Vector{Int}())
   @assert(isodd(ms2) == isodd(nelec), "Inconsistency in ms2 (2*S) and number of electrons.")
   if occas != "-"
     occa = parse_orbstring(occas; orbsym)

From 6e8de4835df39ab3345e2476154d1bd0db27596e Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Tue, 22 Aug 2023 15:43:21 +0200
Subject: [PATCH 096/213] Add files dictionary in ECInfo to store information
 about files

The files can have various space-separated descriptions,
the default description is "tmp".
The tmp files can be deleted at once using delete_temporary_files(EC)
---
 src/ElemCo.jl      |  5 ++-
 src/bohf.jl        |  6 ++-
 src/cc.jl          | 91 ++++++++++------------------------------------
 src/dfcc.jl        | 86 +++++++++++++++++++++++++++++++++++++++++++
 src/dfdump.jl      | 18 ++-------
 src/dfhf.jl        | 26 ++++---------
 src/dfutils.jl     | 56 ++++++++++++++++++++++++++++
 src/diis.jl        | 40 +++++++++++---------
 src/ecinfos.jl     | 71 +++++++++++++++++++++++++++++++++++-
 src/options.jl     | 14 +++++++
 src/tensortools.jl | 20 ++++++----
 11 files changed, 298 insertions(+), 135 deletions(-)
 create mode 100644 src/dfcc.jl
 create mode 100644 src/dfutils.jl

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 7de75cd..b94592d 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -13,12 +13,14 @@ include("mnpy.jl")
 include("dump.jl")
 include("integrals.jl")
 include("msystem.jl")
-include("diis.jl")
 
 include("ecinfos.jl")
 include("ecmethods.jl")
 include("tensortools.jl")
+include("diis.jl")
+include("dfutils.jl")
 include("fock.jl")
+include("dfcc.jl")
 include("cc.jl")
 
 include("bohf.jl")
@@ -444,6 +446,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     println(add2name*"$main_name correlation energy: ",ECC)
     println(add2name*"$main_name total energy: ",ECC+EHF)
     t1 = print_time(EC, t1,"CC",1)
+    delete_temporary_files(EC)
     if length(method_names) == 1
       if ecmethod.exclevel[3] != NoExc
         return EHF, EMp2, ECC, ET3
diff --git a/src/bohf.jl b/src/bohf.jl
index abde3fe..a3fc7af 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -21,7 +21,7 @@ function bohf(EC::ECInfo)
   flush(stdout)
   SP = EC.space
   norb = length(SP[':'])
-  diis = Diis(EC.scr)
+  diis = Diis(EC)
   thren = sqrt(EC.options.scf.thr)*0.1
   Enuc = EC.fd.int0
   cMOl = Matrix{Float64}(I, norb, norb)
@@ -65,6 +65,7 @@ function bohf(EC::ECInfo)
   cMOl = (inv(cMOr))'
   println("BO-HF energy: ", EHF)
   flush(stdout)
+  delete_temporary_files(EC)
   return EHF, ϵ, cMOl, cMOr
 end
 
@@ -78,7 +79,7 @@ function bouhf(EC::ECInfo)
   flush(stdout)
   SP = EC.space
   norb = length(SP[':'])
-  diis = Diis(EC.scr)
+  diis = Diis(EC)
   thren = sqrt(EC.options.scf.thr)*0.1
   Enuc = EC.fd.int0
   # 1: alpha, 2: beta (cMOs can become complex(?))
@@ -133,6 +134,7 @@ function bouhf(EC::ECInfo)
   end
   println("BO-UHF energy: ", EHF)
   flush(stdout)
+  delete_temporary_files(EC)
   return EHF, ϵ, cMOl, cMOr
 end
 
diff --git a/src/cc.jl b/src/cc.jl
index 870f0c8..0eee7f2 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -17,6 +17,7 @@ using ..ElemCo.ECInfos
 using ..ElemCo.TensorTools
 using ..ElemCo.FciDump
 using ..ElemCo.DIIS
+using ..ElemCo.DFCoupledCluster
 
 export calc_MP2, calc_UMP2, method_name, calc_cc, calc_pertT
 
@@ -148,11 +149,11 @@ function calc_doubles_energy(EC::ECInfo, T2a, T2b, T2ab)
 end
 
 """
-    calc_hylleraas(EC::ECInfo, T1,T2,R1,R2)
+    calc_hylleraas(EC::ECInfo, T1, T2, R1, R2)
 
   Calculate closed-shell singles and doubles Hylleraas energy
 """
-function calc_hylleraas(EC::ECInfo, T1,T2,R1,R2)
+function calc_hylleraas(EC::ECInfo, T1, T2, R1, R2)
   SP = EC.space
   int2 = ints2(EC,"oovv")
   @tensoropt begin
@@ -171,11 +172,11 @@ function calc_hylleraas(EC::ECInfo, T1,T2,R1,R2)
 end
 
 """
-    calc_hylleraas4spincase(EC::ECInfo, o1,v1,o2,v2, T1, T2, R1, R2, fov)
+    calc_hylleraas4spincase(EC::ECInfo, o1, v1, o2, v2, T1, T2, R1, R2, fov)
 
   Calculate singles and doubles Hylleraas energy for one spin case.
 """
-function calc_hylleraas4spincase(EC::ECInfo, o1,v1,o2,v2, T1, T2, R1, R2, fov)
+function calc_hylleraas4spincase(EC::ECInfo, o1, v1, o2, v2, T1, T2, R1, R2, fov)
   SP = EC.space
   int2 = ints2(EC,o1*o2*v1*v2)
   if o1 == o2
@@ -678,11 +679,11 @@ function calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[])
 end
 
 """
-    pseudo_dressed_ints(EC::ECInfo, unrestricted = false)
+    pseudo_dressed_ints(EC::ECInfo, unrestricted=false)
 
   Save non-dressed integrals in files instead of dressed integrals.
 """
-function pseudo_dressed_ints(EC::ECInfo, unrestricted = false)
+function pseudo_dressed_ints(EC::ECInfo, unrestricted=false)
   #TODO write like in itf with chars as arguments, so three calls for three spin cases...
   t1 = time_ns()
   save(EC,"d_oovo",ints2(EC,"oovo"))
@@ -771,11 +772,11 @@ end
 
 
 """
-    method_name(T1, dc = false)
+    method_name(T1, dc=false)
   
   Guess method name (CCSD/DCSD/CCD/DCD)
 """
-function method_name(T1, dc = false)
+function method_name(T1, dc=false)
   if dc
     name = "DC"
   else
@@ -797,7 +798,7 @@ end
 
   If `scalepp`: D[ppij] elements are scaled by 0.5 (for triangular summation).
 """
-function calc_D2(EC::ECInfo, T1, T2, scalepp = false)
+function calc_D2(EC::ECInfo, T1, T2, scalepp=false)
   SP = EC.space
   norb = length(SP[':'])
   nocc = length(SP['o'])
@@ -886,14 +887,14 @@ function calc_D2b(EC::ECInfo, T1b, T2b)
 end
 
 """ 
-    calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp = false)
+    calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp=false)
 
   Calculate ^{αβ}D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}
   Return as D[pqij] 
 
   If `scalepp`: D[ppij] elements are scaled by 0.5 (for triangular summation)
 """
-function calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp = false)
+function calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp=false)
   SP = EC.space
   norb = length(SP[':'])
   nocca = length(SP['o'])
@@ -922,11 +923,11 @@ function calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp = false)
 end
 
 """
-    calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
+    calc_ccsd_resid(EC::ECInfo, T1, T2, dc)
 
   Calculate CCSD or DCSD closed-shell residual.
 """
-function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
+function calc_ccsd_resid(EC::ECInfo, T1, T2, dc)
   t1 = time_ns()
   SP = EC.space
   if length(T1) > 0
@@ -1092,13 +1093,13 @@ function calc_ccsd_resid(EC::ECInfo, T1,T2,dc)
 end
 
 """
-    calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
+    calc_pertT(EC::ECInfo, T1, T2; save_t3=false)
 
   Calculate (T) correction for closed-shell CCSD.
 
   Return ( (T)-energy, [T]-energy))
 """
-function calc_pertT(EC::ECInfo, T1,T2; save_t3 = false)
+function calc_pertT(EC::ECInfo, T1, T2; save_t3=false)
   # <ab|ck>
   abck = ints2(EC,"vvvo")
   # <ia|jk>
@@ -1569,7 +1570,7 @@ If dc: calculate distinguishable cluster.
 """
 function calc_cc(EC::ECInfo, T1, T2, dc = false)
   println(method_name(T1,dc))
-  diis = Diis(EC.scr)
+  diis = Diis(EC)
 
   println("Iter     SqNorm      Energy      DE          Res         Time")
   NormR1 = 0.0
@@ -1627,7 +1628,7 @@ end
 """
 function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
   println(method_name(T1a,dc))
-  diis = Diis(EC.scr)
+  diis = Diis(EC)
 
   println("Iter     SqNorm      Energy      DE          Res         Time")
   NormR1 = 0.0
@@ -1701,7 +1702,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
   else
     println("DC-CCSDT")
   end
-  diis = Diis(EC.scr)
+  diis = Diis(EC)
 
   println("Iter     SqNorm      Energy      DE          Res         Time")
   NormR1 = 0.0
@@ -1757,60 +1758,6 @@ function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
   return Eh,T1,T2
 end
 
-
-"""
-    get_endauxblks(naux, blocksize = 100)
-
-  Generate end-of-block indices for auxiliary basis (for loop over blocks).
-"""
-function get_endauxblks(naux, blocksize = 100)
-  nauxblks = naux ÷ blocksize
-  if nauxblks == 0 || naux - nauxblks*blocksize > 0.5*blocksize
-    nauxblks += 1
-  end
-  endauxblks = [ (i == nauxblks) ? naux : i*blocksize for i in 1:nauxblks ]
-  return endauxblks
-end
-
-"""
-    calc_dressed_3idx(EC,T1)
-
-  Calculate dressed integrals for 3-index integrals from file `pqP`.
-"""
-function calc_dressed_3idx(EC,T1)
-  pqPfile, pqP = mmap(EC, "pqP")
-  # println(size(pqP))
-  SP = EC.space
-  nP = size(pqP,3)
-  nocc = length(SP['o'])
-  nvirt = length(SP['v'])
-  # create mmaps for dressed integrals
-  ovPfile, ovP = newmmap(EC,"d_ovP",Float64,(nocc,nvirt,nP))
-  voPfile, voP = newmmap(EC,"d_voP",Float64,(nvirt,nocc,nP))
-  ooPfile, ooP = newmmap(EC,"d_ooP",Float64,(nocc,nocc,nP))
-  vvPfile, vvP = newmmap(EC,"d_vvP",Float64,(nvirt,nvirt,nP))
-
-  PBlks = get_endauxblks(nP)
-  sP = 1 # start index of each block
-  for eP in PBlks # end index of each block
-    P = sP:eP
-    ovP[:,:,P] = pqP[SP['o'],SP['v'],P]
-    vvP[:,:,P] = pqP[SP['v'],SP['v'],P]
-    @tensoropt vvP[:,:,P][a,b,P] -= T1[a,i] * ovP[:,:,P][i,b,P]
-    voP[:,:,P] = pqP[SP['v'],SP['o'],P]
-    @tensoropt voP[:,:,P][a,i,P] += T1[b,i] * vvP[:,:,P][a,b,P]
-    ooP[:,:,P] = pqP[SP['o'],SP['o'],P]
-    @tensoropt voP[:,:,P][a,i,P] -= T1[a,j] * ooP[:,:,P][j,i,P]
-    @tensoropt ooP[:,:,P][i,j,P] += T1[b,j] * ovP[:,:,P][i,b,P]
-    sP = eP + 1
-  end
-  closemmap(EC,ovPfile,ovP)
-  closemmap(EC,voPfile,voP)
-  closemmap(EC,ooPfile,ooP)
-  closemmap(EC,vvPfile,vvP)
-  close(pqPfile)
-end
-
 """
     update_triples(EC,R3, use_shift = true)
 
diff --git a/src/dfcc.jl b/src/dfcc.jl
new file mode 100644
index 0000000..f6df0fb
--- /dev/null
+++ b/src/dfcc.jl
@@ -0,0 +1,86 @@
+"""
+  DFCoupledCluster
+
+  Density-fitted coupled-cluster methods.
+"""
+module DFCoupledCluster
+using LinearAlgebra, TensorOperations, Printf
+using ..ElemCo.Utils
+using ..ElemCo.ECInfos
+using ..ElemCo.TensorTools
+using ..ElemCo.DIIS
+
+export calc_dressed_3idx, calc_svd_dcsd_residual
+
+
+"""
+    get_endauxblks(naux, blocksize = 100)
+
+  Generate end-of-block indices for auxiliary basis (for loop over blocks).
+"""
+function get_endauxblks(naux, blocksize = 100)
+  nauxblks = naux ÷ blocksize
+  if nauxblks == 0 || naux - nauxblks*blocksize > 0.5*blocksize
+    nauxblks += 1
+  end
+  endauxblks = [ (i == nauxblks) ? naux : i*blocksize for i in 1:nauxblks ]
+  return endauxblks
+end
+
+"""
+    calc_dressed_3idx(EC,T1)
+
+  Calculate dressed integrals for 3-index integrals from file `pqP`.
+"""
+function calc_dressed_3idx(EC,T1)
+  pqPfile, pqP = mmap(EC, "pqP")
+  # println(size(pqP))
+  SP = EC.space
+  nP = size(pqP,3)
+  nocc = length(SP['o'])
+  nvirt = length(SP['v'])
+  # create mmaps for dressed integrals
+  ovPfile, ovP = newmmap(EC,"d_ovP",Float64,(nocc,nvirt,nP))
+  voPfile, voP = newmmap(EC,"d_voP",Float64,(nvirt,nocc,nP))
+  ooPfile, ooP = newmmap(EC,"d_ooP",Float64,(nocc,nocc,nP))
+  vvPfile, vvP = newmmap(EC,"d_vvP",Float64,(nvirt,nvirt,nP))
+
+  PBlks = get_endauxblks(nP)
+  sP = 1 # start index of each block
+  for eP in PBlks # end index of each block
+    P = sP:eP
+    ovP[:,:,P] = pqP[SP['o'],SP['v'],P]
+    vvP[:,:,P] = pqP[SP['v'],SP['v'],P]
+    @tensoropt vvP[:,:,P][a,b,P] -= T1[a,i] * ovP[:,:,P][i,b,P]
+    voP[:,:,P] = pqP[SP['v'],SP['o'],P]
+    @tensoropt voP[:,:,P][a,i,P] += T1[b,i] * vvP[:,:,P][a,b,P]
+    ooP[:,:,P] = pqP[SP['o'],SP['o'],P]
+    @tensoropt voP[:,:,P][a,i,P] -= T1[a,j] * ooP[:,:,P][j,i,P]
+    @tensoropt ooP[:,:,P][i,j,P] += T1[b,j] * ovP[:,:,P][i,b,P]
+    sP = eP + 1
+  end
+  closemmap(EC,ovPfile,ovP)
+  closemmap(EC,voPfile,voP)
+  closemmap(EC,ooPfile,ooP)
+  closemmap(EC,vvPfile,vvP)
+  close(pqPfile)
+end
+
+"""
+    calc_svd_dcsd_residual(EC::ECInfo, T1, T2_XY)
+
+  Calculate decomposed closed-shell DCSD residual with
+  ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}`` and
+  ``R_{XY}=U^{iX†}_a U^{jY†}_b R^{ij}_{ab}``.
+"""
+function calc_svd_dcsd_residual(EC::ECInfo, T1, T2_XY)
+  t1 = time_ns()
+  SP = EC.space
+  if length(T1) > 0
+    # calc_dressed_ints(EC,T1)
+    t1 = print_time(EC,t1,"dressing",2)
+  else
+  end
+end
+
+end # module DFCoupledCluster
\ No newline at end of file
diff --git a/src/dfdump.jl b/src/dfdump.jl
index 466f28a..ea5184b 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -6,23 +6,10 @@ using ..ElemCo.ECInts
 using ..ElemCo.MSystem
 using ..ElemCo.FciDump
 using ..ElemCo.TensorTools
+using ..ElemCo.DFUtils
 
 export dfdump
 
-"""
-    generate_basis(ms::MSys)
-
-  Generate basis sets for integral calculations.
-"""
-function generate_basis(ms::MSys)
-  # TODO: use element-specific basis!
-  aobasis = lowercase(ms.atoms[1].basis["ao"].name)
-  mp2fit = lowercase(ms.atoms[1].basis["mp2fit"].name)
-  bao = BasisSet(aobasis,genxyz(ms,bohr=false))
-  bfit = BasisSet(mp2fit,genxyz(ms,bohr=false))
-  return bao,bfit
-end
-
 """
     generate_integrals(EC::ECInfo, fdump::FDump, cMO)
 
@@ -30,7 +17,8 @@ end
 """
 function generate_integrals(EC::ECInfo, fdump::FDump, cMO)
   @assert !fdump.uhf # TODO: uhf
-  bao,bfit = generate_basis(EC.ms)
+  bao = generate_basis(EC.ms, "ao")
+  bfit = generate_basis(EC.ms, "mp2fit")
   hAO = kinetic(bao) + nuclear(bao)
   fdump.int1 = cMO' * hAO * cMO
 
diff --git a/src/dfhf.jl b/src/dfhf.jl
index 548ec0f..915d3a7 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -3,6 +3,7 @@ using LinearAlgebra, TensorOperations, Printf
 using ..ElemCo.ECInfos
 using ..ElemCo.ECInts
 using ..ElemCo.MSystem
+using ..ElemCo.DFUtils
 using ..ElemCo.DIIS
 using ..ElemCo.TensorTools
 
@@ -79,20 +80,6 @@ function dffock(EC,cMO)
   return fock
 end
 
-"""
-    generate_basis(ms::MSys)
-
-  Generate basis sets for AO and JK fitting.
-"""
-function generate_basis(ms::MSys)
-  # TODO: use element-specific basis!
-  aobasis = lowercase(ms.atoms[1].basis["ao"].name)
-  jkfit = lowercase(ms.atoms[1].basis["jkfit"].name)
-  bao = BasisSet(aobasis,genxyz(ms,bohr=false))
-  bfit = BasisSet(jkfit,genxyz(ms,bohr=false))
-  return bao,bfit
-end
-
 """
     generate_integrals(EC::ECInfo; save3idx = true)
 
@@ -101,7 +88,8 @@ end
   otherwise save pseudo-square-root-inverse Cholesky decomposition.
 """
 function generate_integrals(EC::ECInfo; save3idx = true)
-  bao,bfit = generate_basis(EC.ms)
+  bao = generate_basis(EC.ms, "ao")
+  bfit = generate_basis(EC.ms, "jkfit")
   save(EC,"sao",overlap(bao))
   save(EC,"hsmall",kinetic(bao) + nuclear(bao))
   PQ = ERI_2e2c(bfit)
@@ -149,7 +137,7 @@ function guess_sad(EC::ECInfo)
   minao = "ano-r0"
   # minao = "sto-6g"
   bminao = BasisSet(minao,genxyz(EC.ms,bohr=false))
-  bao,bfit = generate_basis(EC.ms)
+  bao = generate_basis(EC.ms, "ao")
   smin2ao = overlap(bminao,bao)
   eldist = electron_distribution(EC.ms,minao)
   saoinv = invchol(Hermitian(load(EC,"sao")))
@@ -191,11 +179,12 @@ end
 """
 function dfhf(EC::ECInfo; direct = false, guess = GUESS_SAD)
   println("DF-HF")
-  diis = Diis(EC.scr)
+  diis = Diis(EC)
   thren = sqrt(EC.options.scf.thr)*0.1
   Enuc = generate_integrals(EC; save3idx=!direct)
   if direct
-    bao,bfit = generate_basis(EC.ms)
+    bao = generate_basis(EC.ms, "ao")
+    bfit = generate_basis(EC.ms, "jkfit")
   end
   cMO = guess_orb(EC,guess)
   ϵ = zeros(size(cMO,1))
@@ -234,6 +223,7 @@ function dfhf(EC::ECInfo; direct = false, guess = GUESS_SAD)
     # display(ϵ)
   end
   println("DF-HF energy: ", EHF)
+  delete_temporary_files(EC)
   return ϵ, cMO
 end
 
diff --git a/src/dfutils.jl b/src/dfutils.jl
new file mode 100644
index 0000000..f10ef66
--- /dev/null
+++ b/src/dfutils.jl
@@ -0,0 +1,56 @@
+"""
+This module contains various utils for density fitting.
+"""
+module DFUtils
+using LinearAlgebra, TensorOperations
+using ..ElemCo.ECInfos
+using ..ElemCo.ECInts
+using ..ElemCo.MSystem
+
+export generate_basis
+
+"""
+    generate_basis(ms::MSys, type = "ao")
+
+  Generate basis sets for integral calculations.
+  `type` can be `"ao"`, `"mp2fit"` or `"jkfit"`.
+"""
+function generate_basis(ms::MSys, type = "ao")
+  # TODO: use element-specific basis!
+  basis_name = lowercase(ms.atoms[1].basis[type].name)
+  basis = BasisSet(basis_name,genxyz(ms,bohr=false))
+  return basis
+end
+
+"""
+    generate_3idx_integrals(EC::ECInfo, cMO)
+
+  Generate ``(pq|P)``, ``f_{pq}`` and `E_{nuc}` with
+  ``(pq|rs) = (pq|P) (P|rs)``.
+"""
+function generate_3idx_integrals(EC::ECInfo, cMO)
+  @assert ndims(cMO) == 2 # TODO: uhf
+  bao = generate_basis(EC.ms, "ao")
+  bfit = generate_basis(EC.ms, "mp2fit")
+  bjkfit = generate_basis(EC.ms, "jkfit")
+  hAO = kinetic(bao) + nuclear(bao)
+  hMO = cMO' * hAO * cMO
+
+  PQ = ERI_2e2c(bfit)
+  M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
+  μνP = ERI_2e3c(bao,bfit)
+  @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L]
+  μνP = nothing
+  M = nothing
+  @tensoropt pqL[p,q,L] := cMO[μ,p] * μνL[μ,ν,L] * cMO[ν,q]
+  μνL = nothing
+  save(EC,"pqP",pqL)
+  return nuclear_repulsion(EC.ms)
+end
+
+"""
+    generate_integrals(EC::ECInfo, fdump::FDump, cMO)
+
+  Generate `int2`, `int1` and `int0` integrals for fcidump.
+"""
+end #module
\ No newline at end of file
diff --git a/src/diis.jl b/src/diis.jl
index 1d020e6..d047ecc 100644
--- a/src/diis.jl
+++ b/src/diis.jl
@@ -5,6 +5,7 @@ module DIIS
 using LinearAlgebra
 using Parameters
 using ..ElemCo.MIO
+using ..ElemCo.ECInfos
 
 export Diis, perform
 
@@ -12,7 +13,6 @@ export Diis, perform
   DIIS object
 """
 mutable struct Diis
-  scr::String
   maxdiis::Int
   resthr::Float64
   ampfiles::Array{String}
@@ -20,29 +20,33 @@ mutable struct Diis
   next::Int
   nDim::Int
   bmat::Array{Float64}
-  function Diis(scr_::String; maxdiis_::Int = 6)
-    ampfiles = [ joinpath(scr_, "amp"*string(i)*".bin") for i in 1:maxdiis_ ]
-    resfiles = [ joinpath(scr_, "res"*string(i)*".bin") for i in 1:maxdiis_ ]
-    new(scr_,maxdiis_,10.0,ampfiles,resfiles,1,0,zeros(maxdiis_+1,maxdiis_+1))
+  function Diis(EC::ECInfo; maxdiis::Int = EC.options.diis.maxdiis, resthr::Float64 = EC.options.diis.resthr)
+    ampfiles = [ joinpath(EC.scr, "amp"*string(i)*EC.ext) for i in 1:maxdiis ]
+    resfiles = [ joinpath(EC.scr, "res"*string(i)*EC.ext) for i in 1:maxdiis ]
+    for i in 1:maxdiis
+      add_file(EC, "amp"*string(i), "tmp", overwrite=true)
+      add_file(EC, "res"*string(i), "tmp", overwrite=true)
+    end
+    new(maxdiis,resthr,ampfiles,resfiles,1,0,zeros(maxdiis+1,maxdiis+1))
   end
 end
 
 """
-    saveamps(diis::Diis,vecs,ipos)
+    saveamps(diis::Diis, vecs, ipos)
 
   Save vectors to file (replacing previous vectors at position `ipos`).
 """
-function saveamps(diis::Diis,vecs,ipos)
+function saveamps(diis::Diis, vecs, ipos)
   miosave(diis.ampfiles[ipos],vecs...)
 end
 
 """
-    saveres(diis::Diis,vecs,ipos)
+    saveres(diis::Diis, vecs, ipos)
 
   Save residuals to file (replacing previous residuals at position `ipos`).
 """
-function saveres(diis::Diis,vecs,ipos)
-  miosave(diis.resfiles[ipos],vecs...)
+function saveres(diis::Diis, vecs, ipos)
+  miosave(diis.resfiles[ipos], vecs...)
 end
 
 """
@@ -55,29 +59,29 @@ function loadvecs(file)
 end
 
 """
-    loadamps(diis::Diis,ipos)
+    loadamps(diis::Diis, ipos)
 
   Load vectors from file at position `ipos`.
 """
-function loadamps(diis::Diis,ipos)
+function loadamps(diis::Diis, ipos)
   return loadvecs(diis.ampfiles[ipos])
 end
 
 """
-    loadres(diis::Diis,ipos)
+    loadres(diis::Diis, ipos)
 
   Load residuals from file at position `ipos`.
 """
-function loadres(diis::Diis,ipos)
+function loadres(diis::Diis, ipos)
   return loadvecs(diis.resfiles[ipos])
 end
 
 """
-    combine(diis::Diis,vecfiles,coeffs)
+    combine(diis::Diis, vecfiles, coeffs)
 
   Combine vectors from files with coefficients.
 """
-function combine(diis::Diis,vecfiles,coeffs)
+function combine(diis::Diis, vecfiles, coeffs)
   outvecs = coeffs[1] * loadvecs(vecfiles[1])
   for i in 2:diis.nDim
     outvecs += coeffs[i] * loadvecs(vecfiles[i])
@@ -86,11 +90,11 @@ function combine(diis::Diis,vecfiles,coeffs)
 end
 
 """
-    perform(diis::Diis,Amps, Res)
+    perform(diis::Diis, Amps, Res)
 
   Perform DIIS.
 """
-function perform(diis::Diis,Amps, Res)
+function perform(diis::Diis, Amps, Res)
   if diis.nDim < diis.maxdiis
     diis.nDim += 1
   end
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 3eb8604..8af549e 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -7,6 +7,7 @@ using ..ElemCo.FciDump
 using ..ElemCo.MSystem
 
 export ECInfo, setup!, set_options!, parse_orbstring, get_occvirt
+export file_exists, add_file, delete_temporary_files
 
 include("options.jl")
 
@@ -20,17 +21,42 @@ include("options.jl")
 @with_kw mutable struct ECInfo <: AbstractECInfo
   """ path to scratch directory. """
   scr::String = joinpath(tempdir(),"elemcojlscr")
+  """ extension of temporary files. """
+  ext::String = ".bin"
   """ output file. """
   out = ""
   """ verbosity level. """
   verbosity::Int = 2
   """ options. """
   options::Options = Options()
-
   """ molecular system. """
   ms::MSys = MSys()
   """ fcidump. """
   fd::FDump = FDump()
+  """ information about (temporary) files. 
+  The naming convention is: `prefix`_ + `name` (+extension `EC.ext` added automatically).
+  `prefix` can be:
+    - `d` for dressed integrals 
+    - `S` for overlap matrix
+    - `h` for core Hamiltonian
+    - `M` for Cholesky decomposition of metric
+
+  `name` is given by the subspaces involved:
+    - `o` for occupied
+    - `v` for virtual
+    - `O` for occupied-β
+    - `V` for virtual-β
+    - `f` for full MO space
+    - `F` for full MO-β space
+    - `A` for AO basis
+    - `a` for active orbitals
+    - `c` for closed-shell (doubly-occupied) orbitals
+    - `P` for auxiliary orbitals (fitting basis)
+    - `L` for auxiliary orbitals (Cholesky decomposition, orthogonal)
+    - `X` for auxiliary orbitals (amplitudes decomposition)
+  """
+  files::Dict{String,String} = Dict{String,String}()
+
   """ ignore various errors. """
   ignore_error::Bool = false
   """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general. """
@@ -107,6 +133,48 @@ function set_options!(opt; kwargs...)
   end
 end
 
+"""
+    file_exists(EC::ECInfo, name::String)
+
+  Check if file `name` exists in ECInfo.
+"""
+function file_exists(EC::ECInfo, name::String)
+  return haskey(EC.files,name)
+end
+
+"""
+    add_file(EC::ECInfo, name::String, descr::String; overwrite = false)
+
+  Add file `name` to ECInfo with (space-separated) descriptions `descr`.
+  Possible description: `tmp` (temporary).
+"""
+function add_file(EC::ECInfo, name::String, descr::String; overwrite=false)
+  if !file_exists(EC,name) || overwrite
+    EC.files[name] = descr
+  else
+    error("File $name already exists in ECInfo.")
+  end
+end
+
+"""
+    delete_temporary_files(EC::ECInfo)
+
+  Delete all temporary files in ECInfo.  
+"""
+function delete_temporary_files(EC::ECInfo)
+  for (name,descr) in EC.files
+    if "tmp" in split(descr)
+      rm(joinpath(EC.scr,name*EC.ext), force=true)
+    end
+  end
+end
+
+"""
+    mmap(EC::ECInfo, name::String)
+
+  Memory-map file `name` in ECInfo.
+"""
+
 """
     parse_orbstring(orbs::String; orbsym = Vector{Int})
 
@@ -212,4 +280,5 @@ function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=
 end
 
 
+
 end #module
diff --git a/src/options.jl b/src/options.jl
index 73e43be..4a64703 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -58,6 +58,18 @@ end
   thr::Float64 = 1.e-6
 end
 
+"""
+  Options for DIIS.
+
+  $(FIELDS)
+"""
+@with_kw mutable struct DiisOptions
+  """ maximum number of DIIS vectors. """
+  maxdiis::Int = 6
+  """ DIIS residual threshold. """
+  resthr::Float64 = 10.0
+end
+
 """ 
   Options for ElemCo.jl
 
@@ -70,4 +82,6 @@ end
   cc::CcOptions = CcOptions()
   """ Cholesky options. """
   cholesky::CholeskyOptions = CholeskyOptions()
+  """ DIIS options. """
+  diis::DiisOptions = DiisOptions()
 end
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 368162d..f1f380f 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -10,12 +10,14 @@ using ..ElemCo.MIO
 export save, load, mmap, newmmap, closemmap, ints1, ints2, sqrtinvchol, invchol, rotate_eigenvectors_to_real!
 
 """
-    save(EC::ECInfo, fname::String, a::AbstractArray)
+    save(EC::ECInfo, fname::String, a::AbstractArray, descr="tmp"; overwrite=true)
 
   Save array `a` to file `fname` in EC.scr directory.
+  Add file to `EC.files` with description `descr`.
 """
-function save(EC::ECInfo, fname::String, a::AbstractArray)
-  miosave(joinpath(EC.scr, fname*".bin"), a)
+function save(EC::ECInfo, fname::String, a::AbstractArray, descr="tmp"; overwrite=true)
+  miosave(joinpath(EC.scr, fname*EC.ext), a)
+  add_file(EC, fname, descr; overwrite)
 end
 
 """
@@ -24,17 +26,19 @@ end
   Load array from file `fname` in EC.scr directory.
 """
 function load(EC::ECInfo, fname::String)
-  return mioload(joinpath(EC.scr, fname*".bin"))
+  return mioload(joinpath(EC.scr, fname*EC.ext))
 end
 
 """
-    newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}})
+    newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}}, descr="tmp")
 
   Create a new memory-map file for writing (overwrites existing file).
+  Add file to `EC.files` with description `descr`.
   Return a pointer to the file and the mmaped array.
 """
-function newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}})
-  return mionewmmap(joinpath(EC.scr, fname*".bin"), Type, dims)
+function newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}}, descr="tmp")
+  add_file(EC, fname, descr; overwrite=true)
+  return mionewmmap(joinpath(EC.scr, fname*EC.ext), Type, dims)
 end
 
 """
@@ -53,7 +57,7 @@ end
   Return a pointer to the file and the mmaped array.
 """
 function mmap(EC::ECInfo, fname::String)
-  return miommap(joinpath(EC.scr, fname*".bin"))
+  return miommap(joinpath(EC.scr, fname*EC.ext))
 end
 
 """

From 70f5b552b0238af8c5519da18dd068c24b586941 Mon Sep 17 00:00:00 2001
From: Fangcheng Wu <equationmes@gmail.com>
Date: Wed, 23 Aug 2023 15:29:07 +0200
Subject: [PATCH 097/213] test job created

---
 Project.toml     |  1 +
 src/ElemCo.jl    |  4 ++--
 src/dfmcscf.jl   | 26 +++++++++++++++-----------
 test/runtests.jl |  1 +
 4 files changed, 19 insertions(+), 13 deletions(-)

diff --git a/Project.toml b/Project.toml
index e418014..e6b64bb 100644
--- a/Project.toml
+++ b/Project.toml
@@ -15,6 +15,7 @@ NPZ = "15e1cf62-19b3-5cfa-8e77-841668bca605"
 Parameters = "d96e819e-fc66-5662-9728-84c9c7592b0a"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
+Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 
 [compat]
 TensorOperations = ">=3.2.5"
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 1d7b0eb..0ef0d1e 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -290,8 +290,8 @@ function run_mcscf()
   EC = ECInfo(ms=MSys(xyz,basis))
   setup!(EC,ms2=2,charge=-2)
 
-  #ϵ,cMO = dfhf(EC,direct=true)
-  dfmcscf(EC,direct=false)
+  E,cMO =  dfmcscf(EC,direct=false)
+
 end
 
 function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", occa="-", occb="-", use_kext::Bool=true)
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index 3a3dcd7..87d7ba9 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -286,7 +286,7 @@ function λTuning(trust::Number, maxit::Integer, λmax::Number, λ::Number, h::M
     W[2:N_rk+1,2:N_rk+1] = h./λ
     W = Matrix(Hermitian(W))
     vec = zeros(N_rk+1)
-    if N_rk < 6
+    if N_rk < 600
       vals, vecs = eigen(W)
       vec = vecs[:,1]
     else
@@ -364,11 +364,11 @@ function checkE_modifyTrust(E, E_former, E_2o, trust)
 end
 
 """
-    dfmcscf(EC::ECInfo; direct = false, guess = GUESS_SAD)
+    dfmcscf(EC::ECInfo; direct = false, guess = GUESS_SAD, IterMax=50)
 
 Main body of Density-Fitted Multi-Configurational Self-Consistent-Field method
 """
-function dfmcscf(EC::ECInfo; direct = false, guess = GUESS_SAD)
+function dfmcscf(EC::ECInfo; direct = false, guess = GUESS_SAD, IterMax=50)
   Enuc = generate_integrals(EC; save3idx=!direct)
   sao = load(EC,"sao")
   nAO = size(sao,2) # number of atomic orbitals
@@ -397,9 +397,7 @@ function dfmcscf(EC::ECInfo; direct = false, guess = GUESS_SAD)
   λ = 500.0
 
   # macro loop, g and h updated
-  while norm(g) > 1e-6 && iteration_times < 50
-    println()
-    println("Iter ", iteration_times)
+  while norm(g) > 1e-6 && iteration_times < IterMax
 
     # calc g and h with updated cMO
     projDenFitInt(EC, cMO)
@@ -407,21 +405,21 @@ function dfmcscf(EC::ECInfo; direct = false, guess = GUESS_SAD)
     A = dfACAS(EC,cMO,D1,D2,fock,fockClosed)
     g = calc_g(A, EC)
     h = calc_h(EC, cMO, D1, D2, fock, fockClosed, A)
-    println("norm of g: ", norm(g))
+    #println("norm of g: ", norm(g))
     
     # λ tuning loop (micro loop)
     λmax = 1000.0
     maxit = 100
     λ, x = λTuning(trust, maxit, λmax, λ, h, g)
-    println("square of the norm of x: ", sum(x.^2))
+    #println("square of the norm of x: ", sum(x.^2))
 
     # calc 2nd order perturbation energy
     E_2o = sum(g .* x) + 0.5*(transpose(x) * h * x)
-    println("2nd order perturbation energy difference: ", E_2o)
+    #println("2nd order perturbation energy difference: ", E_2o)
     
     # calc rotation matrix U
     U = calc_U(EC, nAO, x)
-    println("difference between U and a real unitary matrix: ", sum((U'*U-I).^2))
+    #println("difference between U and a real unitary matrix: ", sum((U'*U-I).^2))
 
     # update cMO with U
     prev_cMO = deepcopy(cMO)
@@ -435,7 +433,7 @@ function dfmcscf(EC::ECInfo; direct = false, guess = GUESS_SAD)
     projDenFitInt(EC, cMO)
     fock, fockClosed = dffockCAS(EC,cMO,D1)
     E = calc_realE(EC, fockClosed, D1, D2, cMO)
-    println("energy: ", E+Enuc)
+    println("Iter ", iteration_times, " energy: ", E+Enuc)
 
     # check if reject the update and tune trust
     reject, trust = checkE_modifyTrust(E, E_former, E_2o, trust)
@@ -448,5 +446,11 @@ function dfmcscf(EC::ECInfo; direct = false, guess = GUESS_SAD)
     iteration_times += 1
     E_former = E
   end
+  if iteration_times < IterMax
+    println("Convergent!")
+  else
+    println("Not Convergent!")
+  end
+  return E_former+Enuc, cMO
 end
 end #module
diff --git a/test/runtests.jl b/test/runtests.jl
index 3108231..7652e4d 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -21,5 +21,6 @@ include("h2o.jl")
 include("h2o_st1.jl")
 include("h2o_cation.jl")
 include("df_hf.jl")
+include("df_mcscf.jl")
 
 end

From cf84efbe3af93f51248226ca4086f6ead6b49210 Mon Sep 17 00:00:00 2001
From: Fangcheng Wu <equationmes@gmail.com>
Date: Wed, 23 Aug 2023 15:31:08 +0200
Subject: [PATCH 098/213] testjob added

---
 test/df_mcscf.jl | 30 ++++++++++++++++++++++++++++++
 1 file changed, 30 insertions(+)
 create mode 100644 test/df_mcscf.jl

diff --git a/test/df_mcscf.jl b/test/df_mcscf.jl
new file mode 100644
index 0000000..c848388
--- /dev/null
+++ b/test/df_mcscf.jl
@@ -0,0 +1,30 @@
+@testset "DF-MCSCF HIGH-SPIN OPEN SHELL Test" begin
+epsilon    =   1.e-8
+EMCSCF_test   = -75.39523234954376
+
+try
+using ElemCo.MSystem
+using ElemCo.DFMCSCF
+using ElemCo.DfDump
+catch
+#using .MSystem
+end
+
+xyz="bohr
+    O      0.000000000    0.000000000   -0.130186067
+    H1     0.000000000    1.489124508    1.033245507
+    H2     0.000000000   -1.489124508    1.033245507"
+
+
+basis = Dict("ao"=>"cc-pVDZ",
+            "jkfit"=>"cc-pvtz-jkfit",
+            "mp2fit"=>"cc-pvdz-rifit")
+
+EC = ECInfo(ms=MSys(xyz,basis))
+setup!(EC,ms2=2,charge=-2)
+
+E,cMO =  dfmcscf(EC,direct=false)
+
+@test abs(E-EMCSCF_test) < epsilon
+
+end
\ No newline at end of file

From 15dfb7bed68eac26d654e21c3226cbc1acaeef4c Mon Sep 17 00:00:00 2001
From: Fangcheng Wu <equationmes@gmail.com>
Date: Wed, 23 Aug 2023 16:08:20 +0200
Subject: [PATCH 099/213] scalar() removed

---
 src/dfmcscf.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index 87d7ba9..1561252 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -200,7 +200,7 @@ function calc_realE(EC::ECInfo, fockClosed::Matrix, D1::Matrix, D2, cMO::Matrix)
   CMO2 = cMO[:,occ2] 
   CMOa = cMO[:,occ1o] 
   μνL = load(EC,"munuL")
-  @tensoropt E = scalar(CMO2[μ,i]*(hsmall[μ,ν]+fockClosed[μ,ν])*CMO2[ν,i])
+  @tensoropt E = CMO2[μ,i]*(hsmall[μ,ν]+fockClosed[μ,ν])*CMO2[ν,i]
   @tensoropt fockClosed_MO[t,u] := fockClosed[μ,ν] * CMOa[μ,t] *CMOa[ν,u]
   E += sum(fockClosed_MO .* D1)
   @tensoropt tuL[t,u,L] := μνL[p,q,L] * CMOa[p,t] * CMOa[q,u]

From 40b26d1d3f4eab5ad2a9f6e242f0e186bd8258e8 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 23 Aug 2023 18:53:01 +0200
Subject: [PATCH 100/213] remove some unnecessary print outs and zero T2ab
 after update

---
 src/cc.jl | 10 +++-------
 1 file changed, 3 insertions(+), 7 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 448c0ab..7288ba4 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1572,7 +1572,6 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       filter!(x -> x != norba, virtualsa)
       filter!(x -> x != morbb, virtualsb)
       virtuals = (virtualsa, virtualsb)
-      println("W: ", R2ab[norba,morbb,morba,norbb])
       W = R2ab[norba,morbb,morba,norbb]
       R2ab[norba,morbb,morba,norbb] = 0.0
       if length(T1a) > 0
@@ -1589,7 +1588,6 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       end
       M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
       @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
-      return R1a, R1b, R2a, R2b, R2ab, W
     elseif( uppercase(EC.currentMethod[1:2]) == "FR" )
       R2ab[norba,morbb,morba,norbb] = 0
     end
@@ -1860,11 +1858,7 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
   t0 = time_ns()
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
-    if( uppercase(EC.currentMethod[1:2]) == "TD" )
-      R1a, R1b, R2a, R2b, R2ab, W = calc_ccsd_resid(EC,T1a,T1b,T2a,T2b,T2ab,dc)
-    else 
       R1a, R1b, R2a, R2b, R2ab = calc_ccsd_resid(EC,T1a,T1b,T2a,T2b,T2ab,dc)
-    end
     t1 = print_time(EC,t1,"residual",2)
     NormT2 = calc_doubles_norm(T2a,T2b,T2ab)
     NormR2 = calc_doubles_norm(R2a,R2b,R2ab)
@@ -1875,6 +1869,9 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
     if( uppercase(EC.currentMethod[1:2]) == "FR" )
       morba, norbb, morbb, norba = active_orbitals(EC)
       T2ab[norba,morbb,morba,norbb] = 1.0
+    elseif uppercase(EC.currentMethod[1:2]) == "TD"
+      morba, norbb, morbb, norba = active_orbitals(EC)
+      T2ab[norba,morbb,morba,norbb] = 0.0
     end
     if nosing
       T2a,T2b,T2ab = perform(diis,[T2a,T2b,T2ab],[R2a,R2b,2.0*R2ab])
@@ -1898,7 +1895,6 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
     flush(stdout)
     if NormR < EC.options.cc.thr
       if( uppercase(EC.currentMethod[1:2]) == "TD" )
-        @printf "%26s %12.8f \n" "W:" W
         @printf "%26s %12.8f \n" "Open-shell singlet energy:" Eh+W
         @printf "%26s %12.8f \n" "Ms = 0 triplet energy:" Eh-W
       end

From d48dabd447bfd015d2ae037d0af382772dfefd0d Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 23 Aug 2023 20:01:15 +0200
Subject: [PATCH 101/213] return W again

---
 src/cc.jl | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/cc.jl b/src/cc.jl
index 7288ba4..b8705a1 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1588,6 +1588,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       end
       M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
       @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
+      return R1a, R1b, R2a, R2b, R2ab, W
     elseif( uppercase(EC.currentMethod[1:2]) == "FR" )
       R2ab[norba,morbb,morba,norbb] = 0
     end
@@ -1858,7 +1859,11 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
   t0 = time_ns()
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
+    if uppercase(EC.currentMethod[1:2]) == "TD"
+      R1a, R1b, R2a, R2b, R2ab, W = calc_ccsd_resid(EC,T1a,T1b,T2a,T2b,T2ab,dc)
+    else
       R1a, R1b, R2a, R2b, R2ab = calc_ccsd_resid(EC,T1a,T1b,T2a,T2b,T2ab,dc)
+    end
     t1 = print_time(EC,t1,"residual",2)
     NormT2 = calc_doubles_norm(T2a,T2b,T2ab)
     NormR2 = calc_doubles_norm(R2a,R2b,R2ab)

From fedb14ce50b2a0a0e1061d97aa8aab526a0976d8 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 23 Aug 2023 20:01:37 +0200
Subject: [PATCH 102/213] print singles all internal

---
 src/cc.jl | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/cc.jl b/src/cc.jl
index b8705a1..0c5dc13 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1877,6 +1877,10 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
     elseif uppercase(EC.currentMethod[1:2]) == "TD"
       morba, norbb, morbb, norba = active_orbitals(EC)
       T2ab[norba,morbb,morba,norbb] = 0.0
+      println("T1a all internal: ", T1a[norba,morba])
+      println("T1b all internal: ", T1b[morbb,norbb])
+      # T1a[norba,morba] = 0.0
+      # T1b[morbb,norbb] = 0.0
     end
     if nosing
       T2a,T2b,T2ab = perform(diis,[T2a,T2b,T2ab],[R2a,R2b,2.0*R2ab])

From 5015da3926d583113bb62a7bb32b5a29f1287978 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 24 Aug 2023 09:33:27 +0200
Subject: [PATCH 103/213] moved zero out of T2ab to beginning of calc_resid

---
 src/cc.jl | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 0c5dc13..cf3c05d 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1199,7 +1199,10 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   else
     R1b = nothing
   end
-
+  if uppercase(EC.currentMethod[1:2]) == "TD"
+    morba, norbb, morbb, norba = active_orbitals(EC)
+    T2ab[norba,morbb,morba,norbb] = 0
+  end
 
   dfock = load(EC,"dfock"*'o')
   dfockb = load(EC,"dfock"*'O')
@@ -1876,7 +1879,6 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
       T2ab[norba,morbb,morba,norbb] = 1.0
     elseif uppercase(EC.currentMethod[1:2]) == "TD"
       morba, norbb, morbb, norba = active_orbitals(EC)
-      T2ab[norba,morbb,morba,norbb] = 0.0
       println("T1a all internal: ", T1a[norba,morba])
       println("T1b all internal: ", T1b[morbb,norbb])
       # T1a[norba,morba] = 0.0

From ae15a95a6723fb51d66de110a9e393aa2fbb473f Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 25 Aug 2023 11:35:29 +0200
Subject: [PATCH 104/213] Move orbital guess and 3-idx integral generation to
 separate files

---
 src/ElemCo.jl   |   3 +-
 src/dfdump.jl   |   2 +-
 src/dfhf.jl     | 147 ++++++------------------------------------------
 src/dfmcscf.jl  |  38 +++++++------
 src/dftools.jl  |  63 +++++++++++++++++++++
 src/dfutils.jl  |  56 ------------------
 src/ecinfos.jl  |   6 +-
 src/msystem.jl  |  14 +++++
 src/options.jl  |   4 ++
 src/orbtools.jl |  74 ++++++++++++++++++++++++
 10 files changed, 197 insertions(+), 210 deletions(-)
 create mode 100644 src/dftools.jl
 delete mode 100644 src/dfutils.jl
 create mode 100644 src/orbtools.jl

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 7f7abaf..1fa70c1 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -18,7 +18,8 @@ include("ecinfos.jl")
 include("ecmethods.jl")
 include("tensortools.jl")
 include("diis.jl")
-include("dfutils.jl")
+include("orbtools.jl")
+include("dftools.jl")
 include("fock.jl")
 include("dfcc.jl")
 include("cc.jl")
diff --git a/src/dfdump.jl b/src/dfdump.jl
index ea5184b..3ee4658 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -6,7 +6,7 @@ using ..ElemCo.ECInts
 using ..ElemCo.MSystem
 using ..ElemCo.FciDump
 using ..ElemCo.TensorTools
-using ..ElemCo.DFUtils
+using ..ElemCo.DFTools
 
 export dfdump
 
diff --git a/src/dfhf.jl b/src/dfhf.jl
index cbb4c23..f16ef3c 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -3,11 +3,12 @@ using LinearAlgebra, TensorOperations, Printf
 using ..ElemCo.ECInfos
 using ..ElemCo.ECInts
 using ..ElemCo.MSystem
-using ..ElemCo.DFUtils
+using ..ElemCo.OrbTools
+using ..ElemCo.DFTools
 using ..ElemCo.DIIS
 using ..ElemCo.TensorTools
 
-export dfhf, generate_integrals, guess_orb, GuessType, GUESS_HCORE, GUESS_SAD
+export dfhf, generate_integrals 
 
 """ 
     dffock(EC::ECInfo, cMO, bao, bfit)
@@ -16,12 +17,12 @@ export dfhf, generate_integrals, guess_orb, GuessType, GUESS_HCORE, GUESS_SAD
 """
 function dffock(EC,cMO,bao,bfit)
   pqP = ERI_2e3c(bao,bfit)
-  PL = load(EC,"PL")
-  hsmall = load(EC,"hsmall")
+  PL = load(EC,"C_PL")
+  hsmall = load(EC,"h_AA")
   # println(size(Ppq))
   occ2 = intersect(EC.space['o'],EC.space['O'])
-  occ1o = setdiff(EC.space['o'],occ2)
-  occ1O = setdiff(EC.space['O'],occ2)
+  @assert length(setdiff(EC.space['o'],occ2)) == 0 "Closed-shell only!"
+  @assert length(setdiff(EC.space['O'],occ2)) == 0 "Closed-shell only!"
   CMO2 = cMO[:,occ2]
   @tensoropt begin 
     pjP[p,j,P] := pqP[p,q,P] * CMO2[q,j]
@@ -29,19 +30,6 @@ function dffock(EC,cMO,bao,bfit)
     cL[L] := cpjL[p,j,L] * CMO2[p,j]
     fock[p,q] := hsmall[p,q] - cpjL[p,j,L]*cpjL[q,j,L]
   end
-  if length(occ1o) > 0
-    CMO1o = cMO[:,occ1o]
-    @tensoropt begin
-      pjP[p,j,P] := Ppq[p,q,P] * CMO1o[q,j]
-      cpjL[p,j,L] := pjP[p,j,P] * PL[P,L]
-      cL[L] += 0.5*cpjL[p,j,L] * CMO1o[p,j]
-      fock[p,q] -= cpjL[p,j,L]*cpjL[q,j,L]
-    end
-  end
-  if length(occ1O) > 0
-    # CMO1O = cMO[:,occ1O]
-    error("beta single occ not there yet")
-  end
   @tensoropt begin
     cP[P] := cL[L] * PL[P,L]
     fock[p,q] += 2.0*cP[P]*pqP[p,q,P]
@@ -57,137 +45,37 @@ end
 """
 function dffock(EC,cMO)
   occ2 = intersect(EC.space['o'],EC.space['O'])
-  occ1o = setdiff(EC.space['o'],occ2)
-  occ1O = setdiff(EC.space['O'],occ2)
+  @assert length(setdiff(EC.space['o'],occ2)) == 0 "Closed-shell only!"
+  @assert length(setdiff(EC.space['O'],occ2)) == 0 "Closed-shell only!"
   CMO2 = cMO[:,occ2]
-  pqL = load(EC,"munuL")
-  hsmall = load(EC,"hsmall")
+  pqL = load(EC,"AAL")
+  hsmall = load(EC,"h_AA")
   @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO2[q,j]
 
   @tensoropt L[L] := pjL[p,j,L] * CMO2[p,j]
   @tensoropt fock[p,q] := hsmall[p,q] - pjL[p,j,L]*pjL[q,j,L]
-  if length(occ1o) > 0
-    CMO1o = cMO[:,occ1o]
-    @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO1o[q,j]
-    @tensoropt L[L] += 0.5*pjL[p,j,L] * CMO1o[p,j]
-    @tensoropt fock[p,q] -= pjL[p,j,L]*pjL[q,j,L]
-  end
-  if length(occ1O) > 0
-    # CMO1O = cMO[:,occ1O]
-    error("beta single occ not there yet")
-  end
   @tensoropt fock[p,q] += 2.0*L[L]*pqL[p,q,L]
   return fock
 end
 
 """
-    generate_integrals(EC::ECInfo; save3idx = true)
-
-  Generate integrals for DF-HF.
-  If save3idx is true, save Cholesky-decomposed 3-index integrals, 
-  otherwise save pseudo-square-root-inverse Cholesky decomposition.
-"""
-function generate_integrals(EC::ECInfo; save3idx = true)
-  bao = generate_basis(EC.ms, "ao")
-  bfit = generate_basis(EC.ms, "jkfit")
-  save(EC,"sao",overlap(bao))
-  save(EC,"hsmall",kinetic(bao) + nuclear(bao))
-  PQ = ERI_2e2c(bfit)
-  M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
-  if save3idx
-    pqP = ERI_2e3c(bao,bfit)
-    @tensoropt pqL[p,q,L] := pqP[p,q,P] * M[P,L]
-    save(EC,"munuL",pqL)
-  else
-    save(EC,"PL",M)
-  end
-  return nuclear_repulsion(EC.ms)
-end
-
-"""
-    Type of initial guess for MO coefficients
-
-  Possible values:
-  - GUESS_HCORE: from core Hamiltonian
-  - GUESS_SAD: from atomic densities
-  - GUESS_GWH: not implemented yet
-  - GUESS_ORB: from previous orbitals stored as `cMO`
-"""
-@enum GuessType GUESS_HCORE GUESS_SAD GUESS_GWH GUESS_ORB
-
-"""
-    guess_hcore(EC::ECInfo)
-
-  Guess MO coefficients from core Hamiltonian.
-"""
-function guess_hcore(EC::ECInfo)
-  hsmall = load(EC,"hsmall")
-  sao = load(EC,"sao")
-  ϵ,cMO = eigen(Hermitian(hsmall),Hermitian(sao))
-  return cMO
-end
-  
-"""
-    guess_sad(EC::ECInfo)
-  
-  Guess MO coefficients from atomic densities.
-"""
-function guess_sad(EC::ECInfo)
-  # minao = "ano-rcc-mb"
-  minao = "ano-r0"
-  # minao = "sto-6g"
-  bminao = BasisSet(minao,genxyz(EC.ms,bohr=false))
-  bao = generate_basis(EC.ms, "ao")
-  smin2ao = overlap(bminao,bao)
-  smin = overlap(bminao)
-  eldist = electron_distribution(EC.ms,minao)
-  sao = load(EC,"sao")
-  denao = smin2ao' * diagm(eldist./diag(smin)) * smin2ao
-  eigs,cMO = eigen(Hermitian(-denao),Hermitian(sao))
-  return cMO
-end
-
-function guess_gwh(EC::ECInfo)
-  error("not implemented yet")
-end
-
-"""
-    guess_orb(EC::ECInfo, guess::GuessType)
-
-  Calculate starting guess for MO coefficients.
-"""
-function guess_orb(EC::ECInfo, guess::GuessType)
-  if guess == GUESS_HCORE
-    return guess_hcore(EC)
-  elseif guess == GUESS_SAD
-    return guess_sad(EC)
-  elseif guess == GUESS_GWH
-    return guess_gwh(EC)
-  elseif guess == GUESS_ORB
-    return load(EC,"cMO")
-  else
-    error("unknown guess type")
-  end
-end
-
-"""
-    dfhf(EC::ECInfo; direct = false, guess = GUESS_SAD)
+    dfhf(EC::ECInfo; direct=false, guess=:SAD)
 
   Perform closed-shell DF-HF calculation.
 """
-function dfhf(EC::ECInfo; direct = false, guess = GUESS_SAD)
+function dfhf(EC::ECInfo; direct=false, guess=:SAD)
   println("DF-HF")
   diis = Diis(EC)
   thren = sqrt(EC.options.scf.thr)*0.1
-  Enuc = generate_integrals(EC; save3idx=!direct)
+  Enuc = generate_AO_DF_integrals(EC, "jkfit"; save3idx=!direct)
   if direct
     bao = generate_basis(EC.ms, "ao")
     bfit = generate_basis(EC.ms, "jkfit")
   end
   cMO = guess_orb(EC,guess)
   ϵ = zeros(size(cMO,1))
-  hsmall = load(EC,"hsmall")
-  sao = load(EC,"sao")
+  hsmall = load(EC,"h_AA")
+  sao = load(EC,"S_AA")
   # display(sao)
   SP = EC.space
   EHF = 0.0
@@ -225,7 +113,4 @@ function dfhf(EC::ECInfo; direct = false, guess = GUESS_SAD)
   return ϵ, cMO
 end
 
-
-
-
 end #module
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index 1561252..64775bc 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -5,6 +5,8 @@ using ..ElemCo.ECInts
 using ..ElemCo.MSystem
 using ..ElemCo.DIIS
 using ..ElemCo.TensorTools
+using ..ElemCo.OrbTools
+using ..ElemCo.DFTools
 using ..ElemCo.DFHF
 
 export dfmcscf
@@ -34,10 +36,10 @@ end
 Read the μνL density fitting integral, 
 project to μjL and μuL with the coefficients cMO, 
 j -> doubly occupied orbital, u -> active orbital, 
-save in "mudL" and "muaL" on disk. 
+save in "AcL" and "AaL" on disk. 
 """
 function projDenFitInt(EC::ECInfo, cMO::Matrix)
-  μνL = load(EC,"munuL")
+  μνL = load(EC,"AAL")
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
   CMO2 = cMO[:,occ2]
@@ -45,9 +47,9 @@ function projDenFitInt(EC::ECInfo, cMO::Matrix)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
   @tensoropt μjL[μ,j,L] := μνL[μ,ν,L] * CMO2[ν,j]
-  save(EC,"mudL",μjL)
+  save(EC,"AcL",μjL)
   @tensoropt μuL[μ,u,L] := μνL[μ,ν,L] * CMOa[ν,u]
-  save(EC,"muaL",μuL)
+  save(EC,"AaL",μuL)
 end
 
 """
@@ -63,12 +65,12 @@ function dffockCAS(EC::ECInfo, cMO::Matrix, D1::Matrix)
   occ1o = setdiff(EC.space['o'],occ2)
   CMO2 = cMO[:,occ2]
   CMOa = cMO[:,occ1o] # to be modified
-  μνL = load(EC,"munuL")
-  μjL = load(EC,"mudL")
-  μuL = load(EC,"muaL")
+  μνL = load(EC,"AAL")
+  μjL = load(EC,"AcL")
+  μuL = load(EC,"AaL")
 
   # fockClosed
-  hsmall = load(EC,"hsmall")
+  hsmall = load(EC,"h_AA")
   @tensoropt L[L] := μjL[μ,j,L] * CMO2[μ,j]
   @tensoropt fockClosed[μ,ν] := hsmall[μ,ν] - μjL[μ,j,L]*μjL[ν,j,L]
   @tensoropt fockClosed[μ,ν] += 2.0*L[L]*μνL[μ,ν,L]
@@ -94,7 +96,7 @@ function dfACAS(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClose
   occ1o = setdiff(EC.space['o'],occ2)
   CMO2 = cMO[:,occ2]
   CMOa = cMO[:,occ1o] # to be modified
-  μuL = load(EC,"muaL")
+  μuL = load(EC,"AaL")
   # Apj
   @tensoropt Apj[p,j] := 2 * (fock[μ,ν] * CMO2[ν,j]) * cMO[μ,p]
   # Apu
@@ -134,9 +136,9 @@ function calc_h(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClose
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
   occv = setdiff(1:size(A,1), EC.space['o']) # to be modified
-  μνL = load(EC,"munuL")
-  μjL = load(EC,"mudL")
-  μuL = load(EC,"muaL")
+  μνL = load(EC,"AAL")
+  μjL = load(EC,"AcL")
+  μuL = load(EC,"AaL")
 
   # Gij
   @tensoropt pjL[p,j,L] := μjL[μ,j,L] * cMO[μ,p] # to transfer the first index from atomic basis to molecular basis
@@ -196,10 +198,10 @@ Calculate the energy with the given density matrices and (updated) cMO,
 function calc_realE(EC::ECInfo, fockClosed::Matrix, D1::Matrix, D2, cMO::Matrix)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2) # to be modified
-  hsmall = load(EC,"hsmall")
+  hsmall = load(EC,"h_AA")
   CMO2 = cMO[:,occ2] 
   CMOa = cMO[:,occ1o] 
-  μνL = load(EC,"munuL")
+  μνL = load(EC,"AAL")
   @tensoropt E = CMO2[μ,i]*(hsmall[μ,ν]+fockClosed[μ,ν])*CMO2[ν,i]
   @tensoropt fockClosed_MO[t,u] := fockClosed[μ,ν] * CMOa[μ,t] *CMOa[ν,u]
   E += sum(fockClosed_MO .* D1)
@@ -364,13 +366,13 @@ function checkE_modifyTrust(E, E_former, E_2o, trust)
 end
 
 """
-    dfmcscf(EC::ECInfo; direct = false, guess = GUESS_SAD, IterMax=50)
+    dfmcscf(EC::ECInfo; direct = false, guess=:SAD, IterMax=50)
 
 Main body of Density-Fitted Multi-Configurational Self-Consistent-Field method
 """
-function dfmcscf(EC::ECInfo; direct = false, guess = GUESS_SAD, IterMax=50)
-  Enuc = generate_integrals(EC; save3idx=!direct)
-  sao = load(EC,"sao")
+function dfmcscf(EC::ECInfo; direct=false, guess=:SAD, IterMax=50)
+  Enuc = generate_AO_DF_integrals(EC, "jkfit"; save3idx=!direct)
+  sao = load(EC,"S_AA")
   nAO = size(sao,2) # number of atomic orbitals
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
diff --git a/src/dftools.jl b/src/dftools.jl
new file mode 100644
index 0000000..2452f09
--- /dev/null
+++ b/src/dftools.jl
@@ -0,0 +1,63 @@
+"""
+This module contains various utils for density fitting.
+"""
+module DFTools
+using LinearAlgebra, TensorOperations
+using ..ElemCo.ECInfos
+using ..ElemCo.ECInts
+using ..ElemCo.MSystem
+using ..ElemCo.TensorTools
+
+export generate_AO_DF_integrals, generate_3idx_integrals
+
+"""
+    generate_AO_DF_integrals(EC::ECInfo, fitbasis="mp2fit"; save3idx=true)
+
+  Generate AO integrals using DF + Cholesky.
+  If save3idx is true, save Cholesky-decomposed 3-index integrals, 
+  otherwise save pseudo-square-root-inverse Cholesky decomposition.
+"""
+function generate_AO_DF_integrals(EC::ECInfo, fitbasis="mp2fit"; save3idx=true)
+  bao = generate_basis(EC.ms, "ao")
+  bfit = generate_basis(EC.ms, fitbasis)
+  save(EC,"S_AA",overlap(bao))
+  save(EC,"h_AA",kinetic(bao) + nuclear(bao))
+  PQ = ERI_2e2c(bfit)
+  M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
+  if save3idx
+    pqP = ERI_2e3c(bao,bfit)
+    @tensoropt pqL[p,q,L] := pqP[p,q,P] * M[P,L]
+    save(EC,"AAL",pqL)
+  else
+    save(EC,"C_PL",M)
+  end
+  return nuclear_repulsion(EC.ms)
+end
+
+"""
+    generate_3idx_integrals(EC::ECInfo, cMO)
+
+  Generate ``v_p^{qL}``, ``f_p^q`` and `E_{nuc}` with
+  ``v_{pr}^{qs} = v_p^{qL} 1_{LL'} v_r^{sL'}``.
+"""
+function generate_3idx_integrals(EC::ECInfo, cMO)
+  @assert ndims(cMO) == 2 "unrestricted not implemented yet"
+  bao = generate_basis(EC.ms, "ao")
+  bfit = generate_basis(EC.ms, "mp2fit")
+  bjkfit = generate_basis(EC.ms, "jkfit")
+  hAO = kinetic(bao) + nuclear(bao)
+  hMO = cMO' * hAO * cMO
+
+  PQ = ERI_2e2c(bfit)
+  M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
+  μνP = ERI_2e3c(bao,bfit)
+  @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L]
+  μνP = nothing
+  M = nothing
+  @tensoropt pqL[p,q,L] := cMO[μ,p] * μνL[μ,ν,L] * cMO[ν,q]
+  μνL = nothing
+  save(EC,"pqP",pqL)
+  return nuclear_repulsion(EC.ms)
+end
+
+end #module
\ No newline at end of file
diff --git a/src/dfutils.jl b/src/dfutils.jl
deleted file mode 100644
index f10ef66..0000000
--- a/src/dfutils.jl
+++ /dev/null
@@ -1,56 +0,0 @@
-"""
-This module contains various utils for density fitting.
-"""
-module DFUtils
-using LinearAlgebra, TensorOperations
-using ..ElemCo.ECInfos
-using ..ElemCo.ECInts
-using ..ElemCo.MSystem
-
-export generate_basis
-
-"""
-    generate_basis(ms::MSys, type = "ao")
-
-  Generate basis sets for integral calculations.
-  `type` can be `"ao"`, `"mp2fit"` or `"jkfit"`.
-"""
-function generate_basis(ms::MSys, type = "ao")
-  # TODO: use element-specific basis!
-  basis_name = lowercase(ms.atoms[1].basis[type].name)
-  basis = BasisSet(basis_name,genxyz(ms,bohr=false))
-  return basis
-end
-
-"""
-    generate_3idx_integrals(EC::ECInfo, cMO)
-
-  Generate ``(pq|P)``, ``f_{pq}`` and `E_{nuc}` with
-  ``(pq|rs) = (pq|P) (P|rs)``.
-"""
-function generate_3idx_integrals(EC::ECInfo, cMO)
-  @assert ndims(cMO) == 2 # TODO: uhf
-  bao = generate_basis(EC.ms, "ao")
-  bfit = generate_basis(EC.ms, "mp2fit")
-  bjkfit = generate_basis(EC.ms, "jkfit")
-  hAO = kinetic(bao) + nuclear(bao)
-  hMO = cMO' * hAO * cMO
-
-  PQ = ERI_2e2c(bfit)
-  M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
-  μνP = ERI_2e3c(bao,bfit)
-  @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L]
-  μνP = nothing
-  M = nothing
-  @tensoropt pqL[p,q,L] := cMO[μ,p] * μνL[μ,ν,L] * cMO[ν,q]
-  μνL = nothing
-  save(EC,"pqP",pqL)
-  return nuclear_repulsion(EC.ms)
-end
-
-"""
-    generate_integrals(EC::ECInfo, fdump::FDump, cMO)
-
-  Generate `int2`, `int1` and `int0` integrals for fcidump.
-"""
-end #module
\ No newline at end of file
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 925c69d..937d04a 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -39,15 +39,15 @@ include("options.jl")
     - `d` for dressed integrals 
     - `S` for overlap matrix
     - `h` for core Hamiltonian
-    - `M` for Cholesky decomposition of metric
+    - `C` for transformation from one basis to another
 
   `name` is given by the subspaces involved:
     - `o` for occupied
     - `v` for virtual
     - `O` for occupied-β
     - `V` for virtual-β
-    - `f` for full MO space
-    - `F` for full MO-β space
+    - `m` for full MO space
+    - `M` for full MO-β space
     - `A` for AO basis
     - `a` for active orbitals
     - `c` for closed-shell (doubly-occupied) orbitals
diff --git a/src/msystem.jl b/src/msystem.jl
index 69b435b..03f1935 100644
--- a/src/msystem.jl
+++ b/src/msystem.jl
@@ -5,6 +5,7 @@ module MSystem
 using DocStringExtensions
 using ..ElemCo.ECInts
 export MSys, ms_exists, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution, guess_nelec, guess_norb
+export generate_basis
 
 include("elements.jl")
 include("minbas.jl")
@@ -333,4 +334,17 @@ function electron_distribution(ms::MSys, minbas::AbstractString)
   return eldist
 end
 
+"""
+    generate_basis(ms::MSys, type = "ao")
+
+  Generate basis sets for integral calculations.
+  `type` can be `"ao"`, `"mp2fit"` or `"jkfit"`.
+"""
+function generate_basis(ms::MSys, type = "ao")
+  # TODO: use element-specific basis!
+  basis_name = lowercase(ms.atoms[1].basis[type].name)
+  basis = BasisSet(basis_name,genxyz(ms,bohr=false))
+  return basis
+end
+
 end #module
\ No newline at end of file
diff --git a/src/options.jl b/src/options.jl
index 4a64703..9808170 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -12,6 +12,10 @@
   maxit::Int = 50
   """ tolerance for imaginary part of MO coefs (for biorthogonal). """
   imagtol::Float64 = 1.e-8
+  """ orbital guess. """
+  guess::Symbol = :SAD
+  """ orbitals for orbital guess. """
+  orbsguess::String = "C_Am"
 end
 
 """ 
diff --git a/src/orbtools.jl b/src/orbtools.jl
new file mode 100644
index 0000000..6b3001f
--- /dev/null
+++ b/src/orbtools.jl
@@ -0,0 +1,74 @@
+module OrbTools
+using LinearAlgebra, TensorOperations
+
+using ..ElemCo.ECInfos
+using ..ElemCo.ECInts
+using ..ElemCo.MSystem
+using ..ElemCo.TensorTools
+
+export guess_orb
+
+"""
+    guess_hcore(EC::ECInfo)
+
+  Guess MO coefficients from core Hamiltonian.
+"""
+function guess_hcore(EC::ECInfo)
+  hsmall = load(EC,"h_AA")
+  sao = load(EC,"S_AA")
+  ϵ,cMO = eigen(Hermitian(hsmall),Hermitian(sao))
+  return cMO
+end
+  
+"""
+    guess_sad(EC::ECInfo)
+  
+  Guess MO coefficients from atomic densities.
+"""
+function guess_sad(EC::ECInfo)
+  # minao = "ano-rcc-mb"
+  minao = "ano-r0"
+  # minao = "sto-6g"
+  bminao = BasisSet(minao,genxyz(EC.ms,bohr=false))
+  bao = generate_basis(EC.ms, "ao")
+  smin2ao = overlap(bminao,bao)
+  smin = overlap(bminao)
+  eldist = electron_distribution(EC.ms,minao)
+  sao = load(EC,"S_AA")
+  denao = smin2ao' * diagm(eldist./diag(smin)) * smin2ao
+  eigs,cMO = eigen(Hermitian(-denao),Hermitian(sao))
+  return cMO
+end
+
+function guess_gwh(EC::ECInfo)
+  error("not implemented yet")
+end
+
+"""
+    guess_orb(EC::ECInfo, guess::Symbol)
+
+  Calculate starting guess for MO coefficients.
+  Type of initial guess for MO coefficients is given by `guess`.
+
+  Possible values:
+  - :HCORE from core Hamiltonian
+  - :SAD from atomic densities
+  - :GWH not implemented yet
+  - :ORB from previous orbitals stored in file `EC.options.scf.orbsguess`
+"""
+function guess_orb(EC::ECInfo, guess::Symbol)
+  if guess == :HCORE || guess == :hcore
+    return guess_hcore(EC)
+  elseif guess == :SAD || guess == :sad
+    return guess_sad(EC)
+  elseif guess == :GWH || guess == :gwh
+    return guess_gwh(EC)
+  elseif guess == :ORB || guess == :orb
+    return load(EC,EC.options.scf.orbsguess)
+  else
+    error("unknown guess type")
+  end
+end
+
+
+end #module
\ No newline at end of file

From 153cb7db3733e98c22673981cd73c9eb095a3d05 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 25 Aug 2023 14:34:38 +0200
Subject: [PATCH 105/213] Clean up ECInfos

Remove fock (now in file "f_mm" and "f_MM"),
orbital energies (now in file "e_m" and "e_M")
and nocc (now calculated on the fly with n_occ_orbs(EC) etc)
---
 src/ElemCo.jl                   |  34 +++++--
 src/bohf.jl                     |   2 +-
 src/cc.jl                       | 167 +++++++++++++++++++-------------
 src/cc_tests.jl                 |   6 +-
 src/dfhf.jl                     |  53 +---------
 src/dfmcscf.jl                  |   1 +
 src/dftools.jl                  |  43 +++++---
 src/ecinfos.jl                  |  71 ++++++++++----
 src/{fock.jl => fockfactory.jl} |  76 +++++++++++----
 test/runtests.jl                |   2 +-
 10 files changed, 271 insertions(+), 184 deletions(-)
 rename src/{fock.jl => fockfactory.jl} (69%)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 1fa70c1..81bca13 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -17,10 +17,10 @@ include("msystem.jl")
 include("ecinfos.jl")
 include("ecmethods.jl")
 include("tensortools.jl")
+include("fockfactory.jl")
 include("diis.jl")
 include("orbtools.jl")
 include("dftools.jl")
-include("fock.jl")
 include("dfcc.jl")
 include("cc.jl")
 
@@ -43,7 +43,7 @@ using .Utils
 using .ECInfos
 using .ECMethods
 using .TensorTools
-using .Focks
+using .FockFactory
 using .CoupledCluster
 using .FciDump
 using .MSystem
@@ -335,13 +335,24 @@ end
 function calc_fock_matrix(EC::ECInfo, closed_shell)
   t1 = time_ns()
   if closed_shell
-    EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC)
-    EC.fockb = EC.fock
-    EC.ϵob = EC.ϵo
-    EC.ϵvb = EC.ϵv
+    fock = gen_fock(EC)
+    save(EC, "f_mm", fock)
+    save(EC, "f_MM", fock)
+    eps = diag(fock)
+    println("Occupied orbital energies: ", eps[EC.space['o']])
+    save(EC, "e_m", eps)
+    save(EC, "e_M", eps)
   else
-    EC.fock,EC.ϵo,EC.ϵv = gen_fock(EC,SCα)
-    EC.fockb,EC.ϵob,EC.ϵvb = gen_fock(EC,SCβ)
+    fock = gen_fock(EC, SCα)
+    eps = diag(fock)
+    println("Occupied \alpha orbital energies: ", eps[EC.space['o']])
+    save(EC, "f_mm", fock)
+    save(EC, "e_m", eps)
+    fock = gen_fock(EC, SCβ)
+    eps = diag(fock)
+    println("Occupied \beta orbital energies: ", eps[EC.space['O']])
+    save(EC,"f_MM", fock)
+    save(EC,"e_M", eps)
   end
   t1 = print_time(EC,t1,"fock matrix",1)
 end
@@ -354,9 +365,12 @@ end
 function calc_HF_energy(EC::ECInfo, closed_shell)
   SP = EC.space
   if closed_shell
-    EHF = sum(EC.ϵo) + sum(diag(integ1(EC.fd))[SP['o']]) + EC.fd.int0
+    ϵo = load(EC,"e_m")[SP['o']]
+    EHF = sum(ϵo) + sum(diag(integ1(EC.fd))[SP['o']]) + EC.fd.int0
   else
-    EHF = 0.5*(sum(EC.ϵo)+sum(EC.ϵob) + sum(diag(integ1(EC.fd, SCα))[SP['o']]) + sum(diag(integ1(EC.fd, SCβ))[SP['O']])) + EC.fd.int0
+    ϵo = load(EC,"e_m")[SP['o']]
+    ϵob = load(EC,"e_M")[SP['O']]
+    EHF = 0.5*(sum(ϵo)+sum(ϵob) + sum(diag(integ1(EC.fd, SCα))[SP['o']]) + sum(diag(integ1(EC.fd, SCβ))[SP['O']])) + EC.fd.int0
   end
   return EHF
 end
diff --git a/src/bohf.jl b/src/bohf.jl
index a3fc7af..737e2f9 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -6,7 +6,7 @@ using LinearAlgebra, TensorOperations, Printf
 using ..ElemCo.ECInfos
 using ..ElemCo.TensorTools
 using ..ElemCo.FciDump
-using ..ElemCo.Focks
+using ..ElemCo.FockFactory
 using ..ElemCo.DIIS
 
 export bohf, bouhf
diff --git a/src/cc.jl b/src/cc.jl
index 0eee7f2..ca65942 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -24,6 +24,19 @@ export calc_MP2, calc_UMP2, method_name, calc_cc, calc_pertT
 include("cc_tests.jl")
 
 
+function orbital_energies(EC::ECInfo, spincase::SpinCase=SCα)
+  if spincase == SCα
+    eps = load(EC, "e_m")
+    ϵo = eps[EC.space['o']]
+    ϵv = eps[EC.space['v']]
+  else
+    eps = load(EC, "e_M")
+    ϵo = eps[EC.space['O']]
+    ϵv = eps[EC.space['V']]
+  end
+  return ϵo, ϵv
+end
+
 """
     update_singles(R1, ϵo, ϵv, shift)
 
@@ -46,9 +59,11 @@ end
 function update_singles(EC::ECInfo, R1; spincase::SpinCase=SCα, use_shift=true)
   shift = use_shift ? EC.options.cc.shifts : 0.0
   if spincase == SCα
-    return update_singles(R1, EC.ϵo, EC.ϵv, shift)
+    ϵo, ϵv = orbital_energies(EC)
+    return update_singles(R1, ϵo, ϵv, shift)
   else
-    return update_singles(R1, EC.ϵob, EC.ϵvb, shift)
+    ϵob, ϵvb = orbital_energies(EC, SCβ)
+    return update_singles(R1, ϵob, ϵvb, shift)
   end
 end
 
@@ -77,11 +92,15 @@ end
 function update_doubles(EC::ECInfo, R2; spincase::SpinCase=SCα, antisymmetrize=false, use_shift=true)
   shift = use_shift ? EC.options.cc.shiftp : 0.0
   if spincase == SCα
-    return update_doubles(R2, EC.ϵo, EC.ϵv, EC.ϵo, EC.ϵv, shift, antisymmetrize)
+    ϵo, ϵv = orbital_energies(EC)
+    return update_doubles(R2, ϵo, ϵv, ϵo, ϵv, shift, antisymmetrize)
   elseif spincase == SCβ
-    return update_doubles(R2, EC.ϵob, EC.ϵvb, EC.ϵob, EC.ϵvb, shift, antisymmetrize)
+    ϵob, ϵvb = orbital_energies(EC, SCβ)
+    return update_doubles(R2, ϵob, ϵvb, ϵob, ϵvb, shift, antisymmetrize)
   else
-    return update_doubles(R2, EC.ϵo, EC.ϵv, EC.ϵob, EC.ϵvb, shift, antisymmetrize)
+    ϵo, ϵv = orbital_energies(EC)
+    ϵob, ϵvb = orbital_energies(EC, SCβ)
+    return update_doubles(R2, ϵo, ϵv, ϵob, ϵvb, shift, antisymmetrize)
   end
 end
 
@@ -96,7 +115,7 @@ function calc_singles_energy(EC::ECInfo, T1; fock_only=false)
   if !fock_only
     @tensoropt ET1 += (2.0*T1[a,i]*T1[b,j]-T1[b,i]*T1[a,j])*ints2(EC,"oovv")[i,j,a,b]
   end
-  @tensoropt ET1 += 2.0*T1[a,i] * EC.fock[SP['o'],SP['v']][i,a]
+  @tensoropt ET1 += 2.0*T1[a,i] * load(EC,"f_mm")[SP['o'],SP['v']][i,a]
   return ET1
 end
 
@@ -110,7 +129,7 @@ function calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false)
   ET1 = 0.0
   if !fock_only
     @tensoropt ET1 += 0.5*(T1a[a,i]*T1a[b,j]-T1a[b,i]*T1a[a,j])*ints2(EC,"oovv")[i,j,a,b]
-    if EC.noccb > 0
+    if n_occb_orbs(EC) > 0
       @tensoropt begin
         ET1 += 0.5*(T1b[a,i]*T1b[b,j]-T1b[b,i]*T1b[a,j])*ints2(EC,"OOVV")[i,j,a,b]
         ET1 += T1a[a,i]*T1b[b,j]*ints2(EC,"oOvV")[i,j,a,b]
@@ -118,8 +137,8 @@ function calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false)
     end
   end
   @tensoropt begin
-    ET1 += T1a[a,i] * EC.fock[SP['o'],SP['v']][i,a]
-    ET1 += T1b[a,i] * EC.fockb[SP['O'],SP['V']][i,a]
+    ET1 += T1a[a,i] * load(EC,"f_mm")[SP['o'],SP['v']][i,a]
+    ET1 += T1b[a,i] * load(EC,"f_MM")[SP['O'],SP['V']][i,a]
   end
   return ET1
 end
@@ -162,9 +181,9 @@ function calc_hylleraas(EC::ECInfo, T1, T2, R1, R2)
   end
   if length(T1) > 0
     dfock = load(EC,"dfock"*'o')
-    fov = dfock[SP['o'],SP['v']] + EC.fock[SP['o'],SP['v']] # undressed part should be with factor two
+    fov = dfock[SP['o'],SP['v']] + load(EC,"f_mm")[SP['o'],SP['v']] # undressed part should be with factor two
     @tensoropt ET1 = (fov[i,a] + 2.0 * R1[a,i])*T1[a,i]
-    # ET1 = scalar(2.0*(EC.fock[SP['o'],SP['v']][i,a] + R1[a,i])*T1[a,i])
+    # ET1 = scalar(2.0*(load(EC,"f_mm")[SP['o'],SP['v']][i,a] + R1[a,i])*T1[a,i])
     # ET1 += scalar((2.0*T1[a,i]*T1[b,j]-T1[b,i]*T1[a,j])*int2[i,j,a,b])
     ET2 += ET1
   end
@@ -204,10 +223,10 @@ end
 """
 function calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b, R2ab)
   SP = EC.space
-  Eh = calc_hylleraas4spincase(EC, 'o','v','o','v', T1a, T2a, R1a, R2a, EC.fock[SP['o'],SP['v']])
-  if EC.noccb > 0
-    Eh += calc_hylleraas4spincase(EC, 'O','V','O','V', T1b, T2b, R1b, R2b, EC.fockb[SP['O'],SP['V']])
-    Eh += calc_hylleraas4spincase(EC, 'o','v','O','V', Float64[], T2ab, Float64[], R2ab, Float64[])
+  Eh = calc_hylleraas4spincase(EC, "ovov"..., T1a, T2a, R1a, R2a, load(EC,"f_mm")[SP['o'],SP['v']])
+  if n_occb_orbs(EC) > 0
+    Eh += calc_hylleraas4spincase(EC, "OVOV"..., T1b, T2b, R1b, R2b, load(EC,"f_MM")[SP['O'],SP['V']])
+    Eh += calc_hylleraas4spincase(EC, "ovOV"..., Float64[], T2ab, Float64[], R2ab, Float64[])
   end
   return Eh
 end
@@ -572,10 +591,10 @@ function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
   SP = EC.space
   if isuppercase(o1)
     spin = SCβ
-    no1 = EC.noccb
+    no1 = n_occb_orbs(EC)
   else
     spin = SCα
-    no1 = EC.nocc
+    no1 = n_occ_orbs(EC)
   end
   # dress 1-el part
   d_int1 = deepcopy(integ1(EC.fd,spin))
@@ -666,14 +685,14 @@ end
 """
 function calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[])
   if ndims(T1b) != 2
-    calc_dressed_ints(EC,T1a,T1a,'o','v','o','v')
+    calc_dressed_ints(EC,T1a,T1a,"ovov"...)
     dress_fock_closedshell(EC,T1a)
   else
-    calc_dressed_ints(EC,T1a,T1a,'o','v','o','v')
-    calc_dressed_ints(EC,T1b,T1b,'O','V','O','V')
-    calc_dressed_ints(EC,T1a,T1b,'o','v','O','V')
-    dress_fock_samespin(EC,T1a,'o','v')
-    dress_fock_samespin(EC,T1b,'O','V')
+    calc_dressed_ints(EC,T1a,T1a,"ovov"...)
+    calc_dressed_ints(EC,T1b,T1b,"OVOV"...)
+    calc_dressed_ints(EC,T1a,T1b,"ovOV"...)
+    dress_fock_samespin(EC,T1a,"ov"...)
+    dress_fock_samespin(EC,T1b,"OV"...)
     dress_fock_oppositespin(EC)
   end
 end
@@ -704,8 +723,8 @@ function pseudo_dressed_ints(EC::ECInfo, unrestricted=false)
     save(EC,"d_vvoo",ints2(EC,"vvoo"))
   end
   save(EC,"dint1"*'o',integ1(EC.fd))
-  save(EC,"dfock"*'o',EC.fock)
-  save(EC,"dfock"*'O',EC.fockb)
+  save(EC,"dfock"*'o',load(EC,"f_mm"))
+  save(EC,"dfock"*'O',load(EC,"f_MM"))
   t1 = print_time(EC,t1,"pseudo-dressing",3)
   if unrestricted
     save(EC,"d_OOVO",ints2(EC,"OOVO"))
@@ -745,7 +764,8 @@ end
 function calc_MP2(EC::ECInfo)
   T2 = update_doubles(EC,ints2(EC,"vvoo"), use_shift=false)
   EMp2 = calc_doubles_energy(EC,T2)
-  T1 = update_singles(EC.fock[EC.space['v'],EC.space['o']],EC.ϵo,EC.ϵv,0.0)
+  ϵo, ϵv = orbital_energies(EC)
+  T1 = update_singles(load(EC,"f_mm")[EC.space['v'],EC.space['o']], ϵo, ϵv, 0.0)
   EMp2 += calc_singles_energy(EC,T1,fock_only=true)
   return EMp2, T2
 end
@@ -763,8 +783,8 @@ function calc_UMP2(EC::ECInfo, addsingles=true)
   T2ab = update_doubles(EC,ints2(EC,"vVoO"), spincase=SCαβ, use_shift=false)
   EMp2 = calc_doubles_energy(EC,T2a,T2b,T2ab)
   if addsingles
-    T1a = update_singles(EC,EC.fock[SP['v'],SP['o']], spincase=SCα, use_shift=false)
-    T1b = update_singles(EC,EC.fockb[SP['V'],SP['O']], spincase=SCβ, use_shift=false)
+    T1a = update_singles(EC,load(EC,"f_mm")[SP['v'],SP['o']], spincase=SCα, use_shift=false)
+    T1b = update_singles(EC,load(EC,"f_MM")[SP['V'],SP['O']], spincase=SCβ, use_shift=false)
     EMp2 += calc_singles_energy(EC, T1a, T1b, fock_only = true)
   end
   return EMp2, T2a, T2b, T2ab
@@ -800,8 +820,8 @@ end
 """
 function calc_D2(EC::ECInfo, T1, T2, scalepp=false)
   SP = EC.space
-  norb = length(SP[':'])
-  nocc = length(SP['o'])
+  norb = n_orbs(EC)
+  nocc = n_occ_orbs(EC)
   if length(T1) > 0
     D2 = Array{Float64}(undef,norb,norb,nocc,nocc)
     # D2 = zeros(norb,norb,nocc,nocc)
@@ -835,8 +855,8 @@ end
 """
 function calc_D2a(EC::ECInfo, T1a, T2a)
   SP = EC.space
-  norb = length(SP[':'])
-  nocc = length(SP['o'])
+  norb = n_orbs(EC)
+  nocc = n_occ_orbs(EC)
   if length(T1a) > 0
     D2a = Array{Float64}(undef,norb,norb,nocc,nocc)
   else
@@ -865,8 +885,8 @@ end
 """
 function calc_D2b(EC::ECInfo, T1b, T2b)
   SP = EC.space
-  norb = length(SP[':'])
-  nocc = length(SP['O'])
+  norb = n_orbs(EC)
+  nocc = n_occb_orbs(EC)
   if length(T1b) > 0
     D2b = Array{Float64}(undef,norb,norb,nocc,nocc)
   else
@@ -896,9 +916,9 @@ end
 """
 function calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp=false)
   SP = EC.space
-  norb = length(SP[':'])
-  nocca = length(SP['o'])
-  noccb = length(SP['O'])
+  norb = n_orbs(EC)
+  nocca = n_occ_orbs(EC)
+  noccb = n_occb_orbs(EC)
   if length(T1a) > 0
     D2ab = Array{Float64}(undef,norb,norb,nocca,noccb)
   else
@@ -930,6 +950,9 @@ end
 function calc_ccsd_resid(EC::ECInfo, T1, T2, dc)
   t1 = time_ns()
   SP = EC.space
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  norb = n_orbs(EC)
   if length(T1) > 0
     calc_dressed_ints(EC,T1)
     t1 = print_time(EC,t1,"dressing",2)
@@ -963,7 +986,7 @@ function calc_ccsd_resid(EC::ECInfo, T1, T2, dc)
 
   # <ab|ij>
   if EC.options.cc.use_kext
-    R2 = zeros((length(SP['v']),length(SP['v']),length(SP['o']),length(SP['o'])))
+    R2 = zeros(nvirt,nvirt,nocc,nocc)
   else
     if !EC.options.cc.calc_d_vvoo
       error("for not use_kext calc_d_vvoo has to be True")
@@ -988,13 +1011,11 @@ function calc_ccsd_resid(EC::ECInfo, T1, T2, dc)
     int2 = integ2(EC.fd)
     if ndims(int2) == 4
       if EC.options.cc.triangular_kext
-        trioo = [CartesianIndex(i,j) for j in 1:length(SP['o']) for i in 1:j]
+        trioo = [CartesianIndex(i,j) for j in 1:nocc for i in 1:j]
         D2 = calc_D2(EC, T1, T2)[:,:,trioo]
         # <pq|rs> D^ij_rs
         @tensoropt R2pqx[p,r,x] := int2[p,r,q,s] * D2[q,s,x]
         D2 = nothing
-        norb = length(SP[':'])
-        nocc = length(SP['o'])
         Rpqoo = Array{Float64}(undef,norb,norb,nocc,nocc)
         Rpqoo[:,:,trioo] = R2pqx
         trioor = CartesianIndex.(reverse.(Tuple.(trioo)))
@@ -1010,7 +1031,7 @@ function calc_ccsd_resid(EC::ECInfo, T1, T2, dc)
       end
     else
       # last two indices of integrals are stored as upper triangular 
-      tripp = [CartesianIndex(i,j) for j in 1:length(SP[':']) for i in 1:j]
+      tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
       D2 = calc_D2(EC, T1, T2, true)[tripp,:,:]
       # <pq|rs> D^ij_rs
       @tensoropt rR2pq[p,r,i,j] := int2[p,r,x] * D2[x,i,j]
@@ -1106,10 +1127,9 @@ function calc_pertT(EC::ECInfo, T1, T2; save_t3=false)
   iajk = ints2(EC,"ovoo")
   # <ij|ab>
   ijab = ints2(EC,"oovv")
-  nocc = length(EC.space['o'])
-  nvir = length(EC.space['v'])
-  ϵo = EC.ϵo
-  ϵv = EC.ϵv
+  nocc = n_occ_orbs(EC)
+  nvir = n_virt_orbs(EC)
+  ϵo, ϵv = orbital_energies(EC)
   Enb3 = 0.0
   IntX = zeros(nvir,nocc)
   if save_t3
@@ -1182,6 +1202,11 @@ end
 function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   t1 = time_ns()
   SP = EC.space
+  nocc = n_occ_orbs(EC)
+  noccb = n_occb_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  nvirtb = n_virtb_orbs(EC)
+  norb = n_orbs(EC)
   linearized::Bool = false
   if ndims(T1a) == 2
     calc_dressed_ints(EC,T1a,T1b)
@@ -1243,12 +1268,12 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       R1a[a,i] += fIA[J,B] * T2ab[a,B,i,J]
       R1b[A,I] += fia[j,b] * T2ab[b,A,j,I]
     end
-    if EC.nocc > 0 
+    if n_occ_orbs(EC) > 0 
       d_oovo = load(EC,"d_oovo")
       @tensoropt R1a[a,i] -= d_oovo[k,j,d,i] * T2a[a,d,j,k]
       d_oovo = nothing
     end
-    if EC.noccb > 0
+    if n_occb_orbs(EC) > 0
       d_OOVO = load(EC,"d_OOVO")
       @tensoropt R1b[A,I] -= d_OOVO[K,J,D,I] * T2b[A,D,J,K]
       d_OOVO = nothing
@@ -1262,9 +1287,9 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
 
   #driver terms
   if EC.options.cc.use_kext
-    R2a = zeros((length(SP['v']),length(SP['v']),length(SP['o']),length(SP['o'])))
-    R2b = zeros((length(SP['V']),length(SP['V']),length(SP['O']),length(SP['O'])))
-    R2ab = zeros((length(SP['v']),length(SP['V']),length(SP['o']),length(SP['O'])))
+    R2a = zeros(nvirt, nvirt, nocc, nocc)
+    R2b = zeros(nvirtb, nvirtb, noccb, noccb)
+    R2ab = zeros(nvirt, nvirtb, nocc, noccb)
   else
     d_vvoo = load(EC,"d_vvoo")
     R2a = deepcopy(d_vvoo)
@@ -1280,7 +1305,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   #ladder terms
   if EC.options.cc.use_kext
     # last two indices of integrals (apart from αβ) are stored as upper triangular 
-    tripp = [CartesianIndex(i,j) for j in 1:length(SP[':']) for i in 1:j]
+    tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
     if(EC.fd.uhf)
       # αα
       int2a = integ2(EC.fd,SCα::SpinCase)
@@ -1292,7 +1317,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       @tensoropt R2pqa[p,r,i,j] := rR2pqa[p,r,i,j] + rR2pqa[r,p,j,i]
       rR2pqa = nothing
       R2a += R2pqa[SP['v'],SP['v'],:,:]
-      if EC.noccb > 0
+      if n_occb_orbs(EC) > 0
         # ββ
         int2b = integ2(EC.fd,SCβ::SpinCase)
         D2b = calc_D2b(EC, T1b, T2b)[tripp,:,:]
@@ -1321,7 +1346,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       @tensoropt R2pqa[p,r,i,j] := rR2pqa[p,r,i,j] + rR2pqa[r,p,j,i]
       rR2pqa = nothing
       R2a += R2pqa[SP['v'],SP['v'],:,:]
-      if EC.noccb > 0
+      if n_occb_orbs(EC) > 0
         # ββ
         D2b = calc_D2b(EC, T1b, T2b)[tripp,:,:]
         @tensoropt rR2pqb[p,r,i,j] := int2[p,r,x] * D2b[x,i,j]
@@ -1364,7 +1389,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
         R1b[a,i] -= x1b[k,i] * T1b[a,k]
       end
     end
-    if EC.nocc > 0 && EC.noccb > 0 && length(T1a) > 0
+    if n_occ_orbs(EC) > 0 && n_occb_orbs(EC) > 0 && length(T1a) > 0
       @tensoropt begin
         R2ab[a,b,i,j] -= R2pqab[SP['o'],SP['V'],:,:][k,b,i,j] * T1a[a,k]
         R2ab[a,b,i,j] -= R2pqab[SP['v'],SP['O'],:,:][a,k,i,j] * T1b[b,k]
@@ -1408,7 +1433,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       xab[a,b] -= dcfac * oovv[i,k,b,d] * T2a[a,d,i,k]
     end
     !dc && @tensoropt x_klij[k,l,i,j] += 0.5 * oovv[k,l,c,d] * T2a[c,d,i,j]
-    if EC.noccb > 0
+    if n_occb_orbs(EC) > 0
       @tensoropt x_dAlI[d,A,l,I] := oovv[k,l,c,d] * T2ab[c,A,k,I]
       !dc && @tensoropt x_dAlI[d,A,l,I] -= oovv[k,l,d,c] * T2ab[c,A,k,I]
       @tensoropt begin
@@ -1421,7 +1446,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     !dc && @tensoropt x_adil[a,d,i,l] -= 0.5 * oovv[k,l,d,c] * T2a[a,c,i,k]
     @tensoropt R2ab[a,B,i,J] += x_adil[a,d,i,l] * T2ab[d,B,l,J]
     oovv = nothing
-    if EC.noccb > 0
+    if n_occb_orbs(EC) > 0
       OOVV = ints2(EC,"OOVV")
       @tensoropt begin
         xIJ[I,J] += dcfac * OOVV[I,K,B,D] * T2b[B,D,J,K]
@@ -1476,7 +1501,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   end
 
   @tensoropt R2a[a,b,i,j] += x_klij[k,l,i,j] *  T2a[a,b,k,l]
-  if EC.noccb > 0
+  if n_occb_orbs(EC) > 0
     @tensoropt begin
       R2b[A,B,I,J] += x_KLIJ[K,L,I,J] *  T2b[A,B,K,L]
       R2ab[a,B,i,J] += x_kLiJ[k,L,i,J] * T2ab[a,B,k,L]
@@ -1490,7 +1515,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     R2a[a,b,i,j] += rR2a[a,b,i,j] + rR2a[b,a,j,i]
   end
   rR2a = nothing
-  if EC.noccb > 0
+  if n_occb_orbs(EC) > 0
     @tensoropt begin
       rR2b[A,B,I,J] := xAB[A,C] * T2b[C,B,I,J]
       rR2b[A,B,I,J] -= xIJ[K,I] * T2b[A,B,K,J]
@@ -1506,7 +1531,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   end
   xij, xIJ, xab, xAB = nothing, nothing, nothing, nothing
   #ph-ab-ladder
-  if EC.noccb > 0
+  if n_occb_orbs(EC) > 0
     d_vOvO = load(EC,"d_vOvO")
     @tensoropt R2ab[a,B,i,J] -= d_vOvO[a,K,c,J] * T2ab[c,B,i,K]
     d_vOvO = nothing
@@ -1535,7 +1560,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     R2ab[a,B,i,J] -= d_vovo[a,k,c,i] * T2ab[c,B,k,J]
   end
   d_vovo, rR2a = nothing, nothing
-  if EC.noccb > 0
+  if n_occb_orbs(EC) > 0
     d_VOOV = load(EC,"d_VOOV")
     @tensoropt begin
       rR2b[A,B,I,J] := d_VOOV[B,K,J,C] * T2b[A,C,I,K]
@@ -1923,12 +1948,13 @@ end
 """
 function rotate_U2pseudocanonical(EC::ECInfo, UaiX)
   SP = EC.space
-  nocc = length(SP['o'])
-  nvirt = length(SP['v'])
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
   UaiX2 = deepcopy(UaiX)
+  ϵo, ϵv = orbital_energies(EC)
   for a in 1:nvirt
     for i in 1:nocc
-      UaiX2[a,i,:] *= EC.ϵv[a] - EC.ϵo[i]
+      UaiX2[a,i,:] *= ϵv[a] - ϵo[i]
     end
   end
 
@@ -1949,8 +1975,8 @@ end
 """
 function calc_triples_decomposition_without_triples(EC::ECInfo, T2)
   println("T^ijk_abc-free-decomposition")
-  nocc = length(EC.space['o'])
-  nvirt = length(EC.space['v'])
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
 
   # first approx for U^iX_a from doubles decomposition
   tol2 = EC.options.cc.ampsvdtol*0.01
@@ -1976,8 +2002,8 @@ end
 function calc_triples_decomposition(EC::ECInfo)
   println("T^ijk_abc-decomposition")
   use_svd = true 
-  nocc = length(EC.space['o'])
-  nvirt = length(EC.space['v'])
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
 
   Triples_Amplitudes = zeros(nvirt,nocc,nvirt,nocc,nvirt,nocc)
   t3file, T3 = mmap(EC, "T3abcijk")
@@ -2046,11 +2072,12 @@ function calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX)
   close(voPfile)
   close(ooPfile)
   close(vvPfile)
+  ϵo, ϵv = orbital_energies(EC)
   for I ∈ CartesianIndices(R)
     X,Y,a,i = Tuple(I)
-    R[I] /= -(ϵX[X] + ϵX[Y] + EC.ϵv[a] - EC.ϵo[i])
+    R[I] /= -(ϵX[X] + ϵX[Y] + ϵv[a] - ϵo[i])
   end
-  nocc = length(EC.space['o'])
+  nocc = n_occ_orbs(EC)
   naux = length(ϵX)
   # @tensoropt T3_decomp_check[a,i,b,j,c,k] := R[X,Y,a,i] * UvoX[c,k,X] * UvoX[b,j,Y]
   # for i = 1:nocc
diff --git a/src/cc_tests.jl b/src/cc_tests.jl
index e98c155..0c33d35 100644
--- a/src/cc_tests.jl
+++ b/src/cc_tests.jl
@@ -54,6 +54,7 @@ end
 function test_calc_pertT_from_T3(EC::ECInfo, T3)
   nocc = length(EC.space['o'])
   nvirt = length(EC.space['v'])
+  ϵo, ϵv = orbital_energies(EC)
   # test [T]
   Enb3 = 0.0
   for i = 1:nocc
@@ -62,7 +63,7 @@ function test_calc_pertT_from_T3(EC::ECInfo, T3)
         for a = 1:nvirt
           for b = 1:nvirt
             for c = 1:nvirt
-              W = (T3[a,i,b,j,c,k] * (EC.ϵv[a] + EC.ϵv[b] + EC.ϵv[c] - EC.ϵo[i] - EC.ϵo[j] - EC.ϵo[k]))
+              W = (T3[a,i,b,j,c,k] * (ϵv[a] + ϵv[b] + ϵv[c] - ϵo[i] - ϵo[j] - ϵo[k]))
               Enb3 += W*(4/3*T3[a,i,b,j,c,k]-2.0* T3[a,i,b,k,c,j]+2/3*T3[c,i,a,j,b,k])
             end
           end
@@ -82,9 +83,10 @@ function test_UaiX(EC::ECInfo, UaiX)
   nocc = length(EC.space['o'])
   nvirt = length(EC.space['v'])
   rescaledU = deepcopy(UaiX)
+  ϵo, ϵv = orbital_energies(EC)
   for a in 1:nvirt
     for i in 1:nocc
-      rescaledU[a,i,:] *= (EC.ϵv[a] - EC.ϵo[i])
+      rescaledU[a,i,:] *= (ϵv[a] - ϵo[i])
     end
   end
 
diff --git a/src/dfhf.jl b/src/dfhf.jl
index f16ef3c..c28ef2c 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -5,59 +5,12 @@ using ..ElemCo.ECInts
 using ..ElemCo.MSystem
 using ..ElemCo.OrbTools
 using ..ElemCo.DFTools
+using ..ElemCo.FockFactory
 using ..ElemCo.DIIS
 using ..ElemCo.TensorTools
 
 export dfhf, generate_integrals 
 
-""" 
-    dffock(EC::ECInfo, cMO, bao, bfit)
-
-  Compute closed-shell DF-HF Fock matrix (integral direct).
-"""
-function dffock(EC,cMO,bao,bfit)
-  pqP = ERI_2e3c(bao,bfit)
-  PL = load(EC,"C_PL")
-  hsmall = load(EC,"h_AA")
-  # println(size(Ppq))
-  occ2 = intersect(EC.space['o'],EC.space['O'])
-  @assert length(setdiff(EC.space['o'],occ2)) == 0 "Closed-shell only!"
-  @assert length(setdiff(EC.space['O'],occ2)) == 0 "Closed-shell only!"
-  CMO2 = cMO[:,occ2]
-  @tensoropt begin 
-    pjP[p,j,P] := pqP[p,q,P] * CMO2[q,j]
-    cpjL[p,j,L] := pjP[p,j,P] * PL[P,L]
-    cL[L] := cpjL[p,j,L] * CMO2[p,j]
-    fock[p,q] := hsmall[p,q] - cpjL[p,j,L]*cpjL[q,j,L]
-  end
-  @tensoropt begin
-    cP[P] := cL[L] * PL[P,L]
-    fock[p,q] += 2.0*cP[P]*pqP[p,q,P]
-  end
-  return fock
-end
-
-"""
-    dffock(EC::ECInfo, cMO)
-
-  Compute closed-shell DF-HF Fock matrix 
-  (using precalculated Cholesky-decomposed integrals).
-"""
-function dffock(EC,cMO)
-  occ2 = intersect(EC.space['o'],EC.space['O'])
-  @assert length(setdiff(EC.space['o'],occ2)) == 0 "Closed-shell only!"
-  @assert length(setdiff(EC.space['O'],occ2)) == 0 "Closed-shell only!"
-  CMO2 = cMO[:,occ2]
-  pqL = load(EC,"AAL")
-  hsmall = load(EC,"h_AA")
-  @tensoropt pjL[p,j,L] := pqL[p,q,L] * CMO2[q,j]
-
-  @tensoropt L[L] := pjL[p,j,L] * CMO2[p,j]
-  @tensoropt fock[p,q] := hsmall[p,q] - pjL[p,j,L]*pjL[q,j,L]
-  @tensoropt fock[p,q] += 2.0*L[L]*pqL[p,q,L]
-  return fock
-end
-
 """
     dfhf(EC::ECInfo; direct=false, guess=:SAD)
 
@@ -84,9 +37,9 @@ function dfhf(EC::ECInfo; direct=false, guess=:SAD)
   t0 = time_ns()
   for it=1:EC.options.scf.maxit
     if direct
-      fock = dffock(EC,cMO,bao,bfit)
+      fock = gen_dffock(EC,cMO,bao,bfit)
     else
-      fock = dffock(EC,cMO)
+      fock = gen_dffock(EC,cMO)
     end
     cMO2 = cMO[:,SP['o']]
     fhsmall = fock + hsmall
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index 64775bc..bbea907 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -453,6 +453,7 @@ function dfmcscf(EC::ECInfo; direct=false, guess=:SAD, IterMax=50)
   else
     println("Not Convergent!")
   end
+  delete_temporary_files(EC)
   return E_former+Enuc, cMO
 end
 end #module
diff --git a/src/dftools.jl b/src/dftools.jl
index 2452f09..2144bf1 100644
--- a/src/dftools.jl
+++ b/src/dftools.jl
@@ -6,9 +6,10 @@ using LinearAlgebra, TensorOperations
 using ..ElemCo.ECInfos
 using ..ElemCo.ECInts
 using ..ElemCo.MSystem
+using ..ElemCo.FockFactory
 using ..ElemCo.TensorTools
 
-export generate_AO_DF_integrals, generate_3idx_integrals
+export generate_AO_DF_integrals, generate_DF_integrals
 
 """
     generate_AO_DF_integrals(EC::ECInfo, fitbasis="mp2fit"; save3idx=true)
@@ -35,18 +36,16 @@ function generate_AO_DF_integrals(EC::ECInfo, fitbasis="mp2fit"; save3idx=true)
 end
 
 """
-    generate_3idx_integrals(EC::ECInfo, cMO)
+    generate_3idx_integrals(EC::ECInfo, cMO, fitbasis="mp2fit")
 
-  Generate ``v_p^{qL}``, ``f_p^q`` and `E_{nuc}` with
-  ``v_{pr}^{qs} = v_p^{qL} 1_{LL'} v_r^{sL'}``.
+  Generate ``v_p^{qL}`` with
+  ``v_{pr}^{qs} = v_p^{qL} 1_{LL'} v_r^{sL'}``
+  and store in file `mmL`.
 """
-function generate_3idx_integrals(EC::ECInfo, cMO)
+function generate_3idx_integrals(EC::ECInfo, cMO, fitbasis="mp2fit")
   @assert ndims(cMO) == 2 "unrestricted not implemented yet"
   bao = generate_basis(EC.ms, "ao")
-  bfit = generate_basis(EC.ms, "mp2fit")
-  bjkfit = generate_basis(EC.ms, "jkfit")
-  hAO = kinetic(bao) + nuclear(bao)
-  hMO = cMO' * hAO * cMO
+  bfit = generate_basis(EC.ms, fitbasis)
 
   PQ = ERI_2e2c(bfit)
   M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
@@ -56,8 +55,30 @@ function generate_3idx_integrals(EC::ECInfo, cMO)
   M = nothing
   @tensoropt pqL[p,q,L] := cMO[μ,p] * μνL[μ,ν,L] * cMO[ν,q]
   μνL = nothing
-  save(EC,"pqP",pqL)
-  return nuclear_repulsion(EC.ms)
+  save(EC,"mmL",pqL)
+end
+
+"""
+    generate_DF_integrals(EC::ECInfo, cMO)
+
+  Generate ``v_p^{qL}``, ``f_p^q`` and `E_{nuc}` with
+  ``v_{pr}^{qs} = v_p^{qL} 1_{LL'} v_r^{sL'}``.
+  The ``v_p^{qL}`` are generated using `mp2fit` fitting basis, and
+  the ``f_p^q`` are generated using `jkfit` fitting basis.
+  The integrals are stored in files `mmL` and `f_mm`.
+"""
+function generate_DF_integrals(EC::ECInfo, cMO)
+  @assert ndims(cMO) == 2 "unrestricted not implemented yet"
+
+  # calculate fock matrix in AO basis (integral direct)
+  generate_AO_DF_integrals(EC, "jkfit"; save3idx=false)
+  bao = generate_basis(EC.ms, "ao")
+  bfit = generate_basis(EC.ms, "jkfit")
+  fock = gen_dffock(EC, cMO, bao, bfit)
+  fock_MO = cMO' * fock * cMO
+  save(EC,"f_mm",fock_MO)
+  # calculate 3-index integrals
+  generate_3idx_integrals(EC, cMO, "mp2fit")
 end
 
 end #module
\ No newline at end of file
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 937d04a..ddc82a2 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -7,6 +7,7 @@ using ..ElemCo.FciDump
 using ..ElemCo.MSystem
 
 export ECInfo, setup!, set_options!, parse_orbstring, get_occvirt
+export n_occ_orbs, n_occb_orbs, n_orbs, n_virt_orbs, n_virtb_orbs
 export file_exists, add_file, delete_temporary_files
 
 include("options.jl")
@@ -38,6 +39,9 @@ include("options.jl")
   `prefix` can be:
     - `d` for dressed integrals 
     - `S` for overlap matrix
+    - `f` for Fock matrix
+    - `e` for orbital energies
+    - `D` for density matrix
     - `h` for core Hamiltonian
     - `C` for transformation from one basis to another
 
@@ -46,8 +50,8 @@ include("options.jl")
     - `v` for virtual
     - `O` for occupied-β
     - `V` for virtual-β
-    - `m` for full MO space
-    - `M` for full MO-β space
+    - `m` for (full) MO space
+    - `M` for (full) β-MO space
     - `A` for AO basis
     - `a` for active orbitals
     - `c` for closed-shell (doubly-occupied) orbitals
@@ -61,22 +65,6 @@ include("options.jl")
   ignore_error::Bool = false
   """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general. """
   space::Dict{Char,Any} = Dict{Char,Any}()
-  """ number of occupied orbitals (for UHF: α). """
-  nocc::Int = 0
-  """ number of occupied orbitals (β). """
-  noccb::Int = 0
-  """ fock matrix (for UHF: α). """
-  fock::Array{Float64} = Float64[]
-  """ fock matrix (β). """
-  fockb::Array{Float64} = Float64[]
-  """ occupied orbital energies (for UHF: α). """
-  ϵo::Array{Float64} = Float64[]
-  """ virtual orbital energies (for UHF: α). """
-  ϵv::Array{Float64} = Float64[]
-  """ occupied orbital energies (β). """
-  ϵob::Array{Float64} = Float64[]
-  """ virtual orbital energies (β). """
-  ϵvb::Array{Float64} = Float64[]
 end
 
 """ 
@@ -114,8 +102,51 @@ function setup!(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, m
   SP = EC.space
   SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec; ms2, orbsym)
   SP[':'] = 1:norb
-  EC.nocc = length(SP['o'])
-  EC.noccb = length(SP['O'])
+end
+
+"""
+    n_occ_orbs(EC::ECInfo)
+
+  Return number of occupied orbitals (for UHF: α).
+"""
+function n_occ_orbs(EC::ECInfo)
+  return length(EC.space['o'])
+end
+  
+"""
+    n_occb_orbs(EC::ECInfo)
+
+  Return number of occupied orbitals (β).
+"""
+function n_occb_orbs(EC::ECInfo)
+  return length(EC.space['O'])
+end
+
+"""
+    n_orbs(EC::ECInfo)
+
+  Return number of orbitals.
+"""
+function n_orbs(EC::ECInfo)
+  return length(EC.space[':'])
+end
+
+"""
+    n_virt_orbs(EC::ECInfo)
+
+  Return number of virtual orbitals (for UHF: α).
+"""
+function n_virt_orbs(EC::ECInfo)
+  return length(EC.space['v'])
+end
+
+"""
+    n_virtb_orbs(EC::ECInfo)
+
+  Return number of virtual orbitals (β).
+"""
+function n_virtb_orbs(EC::ECInfo)
+  return length(EC.space['V'])
 end
 
 """ 
diff --git a/src/fock.jl b/src/fockfactory.jl
similarity index 69%
rename from src/fock.jl
rename to src/fockfactory.jl
index b568464..b469978 100644
--- a/src/fock.jl
+++ b/src/fockfactory.jl
@@ -1,5 +1,5 @@
-""" Fock builders (using FciDump integrals) """
-module Focks
+""" Fock builders (using FciDump or DF integrals) """
+module FockFactory
 try
   using MKL
 catch
@@ -11,8 +11,9 @@ using TensorOperations
 using ..ElemCo.ECInfos
 using ..ElemCo.TensorTools
 using ..ElemCo.FciDump
+using ..ElemCo.ECInts
 
-export gen_fock, gen_ufock, gen_density_matrix
+export gen_fock, gen_ufock, gen_dffock, gen_density_matrix
 
 """ 
     gen_fock(EC::ECInfo)
@@ -21,11 +22,7 @@ export gen_fock, gen_ufock, gen_density_matrix
 """
 function gen_fock(EC::ECInfo)
   @tensoropt fock[p,q] := integ1(EC.fd,SCα)[p,q] + 2.0*ints2(EC,":o:o",SCα)[p,i,q,i] - ints2(EC,":oo:",SCα)[p,i,i,q]
-  ϵ = diag(fock)
-  ϵo = ϵ[EC.space['o']]
-  ϵv = ϵ[EC.space['v']]
-  println("Occupied orbital energies: ",ϵo)
-  return fock, ϵo, ϵv
+  return fock
 end
 
 """ 
@@ -36,21 +33,19 @@ end
 function gen_fock(EC::ECInfo, spincase::SpinCase)
   @tensoropt fock[p,q] := integ1(EC.fd,spincase)[p,q] 
   if spincase == SCα
-    if EC.noccb > 0 
+    if n_occb_orbs(EC) > 0 
       @tensoropt fock[p,q] += ints2(EC,":O:O",SCαβ)[p,i,q,i]
     end
     spo='o'
     spv='v'
-    spin = "α"
-    nocc = EC.nocc
+    nocc = n_occ_orbs(EC)
   else
-    if EC.nocc > 0 
+    if n_occ_orbs(EC) > 0 
       @tensoropt fock[p,q] += ints2(EC,"o:o:",SCαβ)[i,p,i,q]
     end
     spo='O'
     spv='V'
-    spin = "β"
-    nocc = EC.noccb
+    nocc = n_occb_orbs(EC)
   end
   if nocc > 0
     @tensoropt begin
@@ -58,11 +53,7 @@ function gen_fock(EC::ECInfo, spincase::SpinCase)
       fock[p,q] -= ints2(EC,":"*spo*spo*":",spincase)[p,i,i,q]
     end
   end
-  ϵ = diag(fock)
-  ϵo = ϵ[EC.space[spo]]
-  ϵv = ϵ[EC.space[spv]]
-  println("Occupied $spin orbital energies: ",ϵo)
-  return fock, ϵo, ϵv
+  return fock
 end
 
 """ 
@@ -136,4 +127,51 @@ function gen_ufock(EC::ECInfo, cMOl::AbstractArray, cMOr::AbstractArray)
   return [gen_fock(EC,SCα, cMOl[1],cMOr[1], cMOl[2],cMOr[2]), gen_fock(EC,SCβ, cMOl[2],cMOr[2], cMOl[1],cMOr[1])]
 end
 
+""" 
+    gen_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
+
+  Compute closed-shell DF-HF Fock matrix (integral direct) in AO basis.
+"""
+function gen_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
+  @assert ndims(cMO) == 2 "Restricted orbitals only!"
+  μνL = ERI_2e3c(bao,bfit)
+  PL = load(EC,"C_PL")
+  hsmall = load(EC,"h_AA")
+  # println(size(Ppq))
+  @assert EC.space['o'] == EC.space['O'] "Closed-shell only!"
+  occ2 = EC.space['o']
+  CMO2 = cMO[:,occ2]
+  @tensoropt begin 
+    μjP[p,j,P] := μνL[p,q,P] * CMO2[q,j]
+    cμjL[p,j,L] := μjP[p,j,P] * PL[P,L]
+    cL[L] := cμjL[p,j,L] * CMO2[p,j]
+    fock[p,q] := hsmall[p,q] - cμjL[p,j,L]*cμjL[q,j,L]
+    cP[P] := cL[L] * PL[P,L]
+    fock[p,q] += 2.0*cP[P]*μνL[p,q,P]
+  end
+  return fock
+end
+
+"""
+    gen_dffock(EC::ECInfo, cMO::AbstractArray)
+
+  Compute closed-shell DF-HF Fock matrix in AO basis
+  (using precalculated Cholesky-decomposed integrals).
+"""
+function gen_dffock(EC::ECInfo, cMO::AbstractArray)
+  @assert ndims(cMO) == 2 "Restricted orbitals only!"
+  @assert EC.space['o'] == EC.space['O'] "Closed-shell only!"
+  occ2 = EC.space['o']
+  CMO2 = cMO[:,occ2]
+  μνL = load(EC,"AAL")
+  hsmall = load(EC,"h_AA")
+  @tensoropt begin 
+    μjL[p,j,L] := μνL[p,q,L] * CMO2[q,j]
+    L[L] := μjL[p,j,L] * CMO2[p,j]
+    fock[p,q] := hsmall[p,q] - μjL[p,j,L]*μjL[q,j,L]
+    fock[p,q] += 2.0*L[L]*μνL[p,q,L]
+  end
+  return fock
+end
+
 end #module
diff --git a/test/runtests.jl b/test/runtests.jl
index 7652e4d..394421c 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -10,7 +10,7 @@ catch
   using ElemCo.ECInfos
   using ElemCo.ECMethods
   using ElemCo.TensorTools
-  using ElemCo.Focks
+  using ElemCo.FockFactory
   using ElemCo.CoupledCluster
   using ElemCo.FciDump
 end

From 5409399907d51b031727d84244f651a75c4621ac Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 25 Aug 2023 15:33:16 +0200
Subject: [PATCH 106/213] Fix doc-example

---
 src/ElemCo.jl  | 2 +-
 src/ecinfos.jl | 1 +
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 81bca13..84fde4b 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -68,7 +68,7 @@ basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit
 @ECsetup
 # output
 Occupied orbitals:[1]
-1
+
 ```
 """
 macro ECsetup()
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index ddc82a2..62765d3 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -102,6 +102,7 @@ function setup!(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, m
   SP = EC.space
   SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec; ms2, orbsym)
   SP[':'] = 1:norb
+  return
 end
 
 """

From a36d82a722e4f3978044531bb2deb8015e214e41 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Sat, 26 Aug 2023 08:48:51 +0200
Subject: [PATCH 107/213] Replace enums for spincases and excitation levels
 with symbols

---
 src/ElemCo.jl      | 20 ++++++-------
 src/bohf.jl        |  4 +--
 src/cc.jl          | 62 +++++++++++++++++++++-------------------
 src/dump.jl        | 70 ++++++++++++++++++++++++++--------------------
 src/ecmethods.jl   | 34 ++++++++++++----------
 src/fockfactory.jl | 34 +++++++++++-----------
 src/tensortools.jl | 14 +++++-----
 7 files changed, 129 insertions(+), 109 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 84fde4b..74246c0 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -343,12 +343,12 @@ function calc_fock_matrix(EC::ECInfo, closed_shell)
     save(EC, "e_m", eps)
     save(EC, "e_M", eps)
   else
-    fock = gen_fock(EC, SCα)
+    fock = gen_fock(EC, :α)
     eps = diag(fock)
     println("Occupied \alpha orbital energies: ", eps[EC.space['o']])
     save(EC, "f_mm", fock)
     save(EC, "e_m", eps)
-    fock = gen_fock(EC, SCβ)
+    fock = gen_fock(EC, :β)
     eps = diag(fock)
     println("Occupied \beta orbital energies: ", eps[EC.space['O']])
     save(EC,"f_MM", fock)
@@ -370,7 +370,7 @@ function calc_HF_energy(EC::ECInfo, closed_shell)
   else
     ϵo = load(EC,"e_m")[SP['o']]
     ϵob = load(EC,"e_M")[SP['O']]
-    EHF = 0.5*(sum(ϵo)+sum(ϵob) + sum(diag(integ1(EC.fd, SCα))[SP['o']]) + sum(diag(integ1(EC.fd, SCβ))[SP['O']])) + EC.fd.int0
+    EHF = 0.5*(sum(ϵo)+sum(ϵob) + sum(diag(integ1(EC.fd, :α))[SP['o']]) + sum(diag(integ1(EC.fd, :β))[SP['O']])) + EC.fd.int0
   end
   return EHF
 end
@@ -427,19 +427,19 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
 
     dc = (ecmethod.theory == "DC")
 
-    if ecmethod.exclevel[4] != NoExc
+    if ecmethod.exclevel[4] != :none
       error("no quadruples implemented yet...")
     end
 
     if closed_shell_method
-      if ecmethod.exclevel[1] == FullExc
+      if ecmethod.exclevel[1] == :full
         T1 = zeros(size(SP['v'],1),size(SP['o'],1))
       else
         T1 = zeros(0)
       end
       ECC, T1, T2 = calc_cc(EC, T1, T2, dc)
     else
-      if ecmethod.exclevel[1] == FullExc
+      if ecmethod.exclevel[1] == :full
         T1a = zeros(size(SP['v'],1),size(SP['o'],1))
         T1b = zeros(size(SP['V'],1),size(SP['O'],1))
         if(!EC.options.cc.use_kext)
@@ -454,8 +454,8 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
 
     if closed_shell_method
       main_name = method_name(T1,dc)
-      if ecmethod.exclevel[3] != NoExc
-        do_full_t3 = (ecmethod.exclevel[3] == FullExc || ecmethod.exclevel[3] == PertExcIter)
+      if ecmethod.exclevel[3] != :none
+        do_full_t3 = (ecmethod.exclevel[3] == :full || ecmethod.exclevel[3] == :pertiter)
         save_pert_t3 = do_full_t3 && EC.options.cc.calc_t3_for_decomposition
         ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = save_pert_t3)
         println()
@@ -463,7 +463,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
         println("$main_name(T) correlation energy: ",ECC+ET3)
         println("$main_name(T) total energy: ",ECC+ET3+EHF)
         if do_full_t3
-          cc3 = (ecmethod.exclevel[3] == PertExcIter)
+          cc3 = (ecmethod.exclevel[3] == :pertiter)
           ECC, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2, EC.options.cc.calc_t3_for_decomposition, cc3)
           if cc3
             main_name = "CC3"
@@ -484,7 +484,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     t1 = print_time(EC, t1,"CC",1)
     delete_temporary_files(EC)
     if length(method_names) == 1
-      if ecmethod.exclevel[3] != NoExc
+      if ecmethod.exclevel[3] != :none
         return EHF, EMp2, ECC, ET3
       else
         return EHF, EMp2, ECC
diff --git a/src/bohf.jl b/src/bohf.jl
index 737e2f9..5c99ca8 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -27,7 +27,7 @@ function bohf(EC::ECInfo)
   cMOl = Matrix{Float64}(I, norb, norb)
   cMOr = Matrix{Float64}(I, norb, norb)
   ϵ = zeros(norb)
-  hsmall = integ1(EC.fd,SCα)
+  hsmall = integ1(EC.fd,:α)
   EHF = 0.0
   previousEHF = 0.0
   println("Iter     Energy      DE          Res         Time")
@@ -86,7 +86,7 @@ function bouhf(EC::ECInfo)
   cMOl = Any[Matrix{Float64}(I, norb, norb), Matrix{Float64}(I, norb, norb)]
   cMOr = deepcopy(cMOl)
   ϵ = Any[zeros(norb), zeros(norb)]
-  hsmall = [integ1(EC.fd,SCα), integ1(EC.fd,SCβ)]
+  hsmall = [integ1(EC.fd,:α), integ1(EC.fd,:β)]
   EHF = 0.0
   previousEHF = 0.0
   println("Iter     Energy      DE          Res         Time")
diff --git a/src/cc.jl b/src/cc.jl
index ca65942..cf563d7 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -23,9 +23,13 @@ export calc_MP2, calc_UMP2, method_name, calc_cc, calc_pertT
 
 include("cc_tests.jl")
 
+"""
+    orbital_energies(EC::ECInfo, spincase::Symbol=:α)
 
-function orbital_energies(EC::ECInfo, spincase::SpinCase=SCα)
-  if spincase == SCα
+  Return orbital energies for a given `spincase`∈{`:α`,`:β`}.
+"""
+function orbital_energies(EC::ECInfo, spincase::Symbol=:α)
+  if spincase == :α
     eps = load(EC, "e_m")
     ϵo = eps[EC.space['o']]
     ϵv = eps[EC.space['v']]
@@ -52,17 +56,17 @@ function update_singles(R1, ϵo, ϵv, shift)
 end
 
 """
-    update_singles(EC::ECInfo, R1; spincase::SpinCase=SCα, use_shift=true)
+    update_singles(EC::ECInfo, R1; spincase::Symbol=:α, use_shift=true)
 
-  Calculate update for singles amplitudes for a given `spincase`.
+  Calculate update for singles amplitudes for a given `spincase`∈{`:α`,`:β`}.
 """
-function update_singles(EC::ECInfo, R1; spincase::SpinCase=SCα, use_shift=true)
+function update_singles(EC::ECInfo, R1; spincase::Symbol=:α, use_shift=true)
   shift = use_shift ? EC.options.cc.shifts : 0.0
-  if spincase == SCα
+  if spincase == :α
     ϵo, ϵv = orbital_energies(EC)
     return update_singles(R1, ϵo, ϵv, shift)
   else
-    ϵob, ϵvb = orbital_energies(EC, SCβ)
+    ϵob, ϵvb = orbital_energies(EC, :β)
     return update_singles(R1, ϵob, ϵvb, shift)
   end
 end
@@ -85,21 +89,21 @@ function update_doubles(R2, ϵo1, ϵv1, ϵo2, ϵv2, shift, antisymmetrize=false)
 end
 
 """
-    update_doubles(EC::ECInfo, R2; spincase::SpinCase=SCα, antisymmetrize=false, use_shift=true)
+    update_doubles(EC::ECInfo, R2; spincase::Symbol=:α, antisymmetrize=false, use_shift=true)
 
-  Calculate update for doubles amplitudes for a given `spincase`.
+  Calculate update for doubles amplitudes for a given `spincase`∈{`:α`,`:β`,`:αβ`}.
 """
-function update_doubles(EC::ECInfo, R2; spincase::SpinCase=SCα, antisymmetrize=false, use_shift=true)
+function update_doubles(EC::ECInfo, R2; spincase::Symbol=:α, antisymmetrize=false, use_shift=true)
   shift = use_shift ? EC.options.cc.shiftp : 0.0
-  if spincase == SCα
+  if spincase == :α
     ϵo, ϵv = orbital_energies(EC)
     return update_doubles(R2, ϵo, ϵv, ϵo, ϵv, shift, antisymmetrize)
-  elseif spincase == SCβ
-    ϵob, ϵvb = orbital_energies(EC, SCβ)
+  elseif spincase == :β
+    ϵob, ϵvb = orbital_energies(EC, :β)
     return update_doubles(R2, ϵob, ϵvb, ϵob, ϵvb, shift, antisymmetrize)
   else
     ϵo, ϵv = orbital_energies(EC)
-    ϵob, ϵvb = orbital_energies(EC, SCβ)
+    ϵob, ϵvb = orbital_energies(EC, :β)
     return update_doubles(R2, ϵo, ϵv, ϵob, ϵvb, shift, antisymmetrize)
   end
 end
@@ -590,10 +594,10 @@ function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
   t1 = time_ns()
   SP = EC.space
   if isuppercase(o1)
-    spin = SCβ
+    spin = :β
     no1 = n_occb_orbs(EC)
   else
-    spin = SCα
+    spin = :α
     no1 = n_occ_orbs(EC)
   end
   # dress 1-el part
@@ -778,13 +782,13 @@ end
 """
 function calc_UMP2(EC::ECInfo, addsingles=true)
   SP = EC.space
-  T2a = update_doubles(EC,ints2(EC,"vvoo"), spincase=SCα, antisymmetrize = true, use_shift=false)
-  T2b = update_doubles(EC,ints2(EC,"VVOO"), spincase=SCβ, antisymmetrize = true, use_shift=false)
-  T2ab = update_doubles(EC,ints2(EC,"vVoO"), spincase=SCαβ, use_shift=false)
+  T2a = update_doubles(EC,ints2(EC,"vvoo"), spincase=:α, antisymmetrize = true, use_shift=false)
+  T2b = update_doubles(EC,ints2(EC,"VVOO"), spincase=:β, antisymmetrize = true, use_shift=false)
+  T2ab = update_doubles(EC,ints2(EC,"vVoO"), spincase=:αβ, use_shift=false)
   EMp2 = calc_doubles_energy(EC,T2a,T2b,T2ab)
   if addsingles
-    T1a = update_singles(EC,load(EC,"f_mm")[SP['v'],SP['o']], spincase=SCα, use_shift=false)
-    T1b = update_singles(EC,load(EC,"f_MM")[SP['V'],SP['O']], spincase=SCβ, use_shift=false)
+    T1a = update_singles(EC,load(EC,"f_mm")[SP['v'],SP['o']], spincase=:α, use_shift=false)
+    T1b = update_singles(EC,load(EC,"f_MM")[SP['V'],SP['O']], spincase=:β, use_shift=false)
     EMp2 += calc_singles_energy(EC, T1a, T1b, fock_only = true)
   end
   return EMp2, T2a, T2b, T2ab
@@ -1308,7 +1312,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
     if(EC.fd.uhf)
       # αα
-      int2a = integ2(EC.fd,SCα::SpinCase)
+      int2a = integ2(EC.fd,:α)
       D2a = calc_D2a(EC, T1a, T2a)[tripp,:,:]
       @tensoropt rR2pqa[p,r,i,j] := int2a[p,r,x] * D2a[x,i,j]
       D2a = nothing
@@ -1319,7 +1323,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       R2a += R2pqa[SP['v'],SP['v'],:,:]
       if n_occb_orbs(EC) > 0
         # ββ
-        int2b = integ2(EC.fd,SCβ::SpinCase)
+        int2b = integ2(EC.fd,:β)
         D2b = calc_D2b(EC, T1b, T2b)[tripp,:,:]
         @tensoropt rR2pqb[p,r,i,j] := int2b[p,r,x] * D2b[x,i,j]
         D2b = nothing
@@ -1329,7 +1333,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
         rR2pqb = nothing
         R2b += R2pqb[SP['V'],SP['V'],:,:]
         # αβ
-        int2ab = integ2(EC.fd,SCαβ::SpinCase)
+        int2ab = integ2(EC.fd,:αβ)
         D2ab = calc_D2ab(EC, T1a, T1b, T2ab)
         @tensoropt R2pqab[p,r,i,j] := int2ab[p,r,q,s] * D2ab[q,s,i,j]
         D2ab = nothing
@@ -1672,16 +1676,16 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
     NormR2 = calc_doubles_norm(R2a,R2b,R2ab)
     Eh = calc_hylleraas(EC,T1a,T1b,T2a,T2b,T2ab,R1a,R1b,R2a,R2b,R2ab)
     T2a += update_doubles(EC,R2a)
-    T2b += update_doubles(EC,R2b;spincase=SCβ)
-    T2ab += update_doubles(EC,R2ab;spincase=SCαβ)
+    T2b += update_doubles(EC,R2b;spincase=:β)
+    T2ab += update_doubles(EC,R2ab;spincase=:αβ)
     if nosing
       T2a,T2b,T2ab = perform(diis,[T2a,T2b,T2ab],[R2a,R2b,2.0*R2ab])
       En = 0.0
     else
       NormT1 = calc_singles_norm(T1a, T1b)
       NormR1 = calc_singles_norm(R1a, R1b)
-      T1a += update_singles(EC,R1a;spincase=SCα)
-      T1b += update_singles(EC,R1b;spincase=SCβ)
+      T1a += update_singles(EC,R1a;spincase=:α)
+      T1b += update_singles(EC,R1b;spincase=:β)
       T1a,T1b,T2a,T2b,T2ab = perform(diis,[T1a,T1b,T2a,T2b,T2ab],[R1a,R1b,R2a,R2b,2.0*R2ab])
       En1 = calc_singles_energy(EC, T1a, T1b)
       En = En1
@@ -1856,7 +1860,7 @@ end
   Decompose (pq|rs) as (pq|P)(P|rs) and store as `pqP`.
 """
 function calc_integrals_decomposition(EC::ECInfo)
-  pqrs = permutedims(ints2(EC,"::::",SCα),(1,3,2,4))
+  pqrs = permutedims(ints2(EC,"::::",:α),(1,3,2,4))
   n = size(pqrs,1)
   B, S, Bt = svd(reshape(pqrs, (n^2,n^2)))
   # display(S)
diff --git a/src/dump.jl b/src/dump.jl
index d502c7b..57cf29e 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -9,12 +9,12 @@ module FciDump
 # using LinearAlgebra
 # using NPZ
 using TensorOperations
-using Parameters
+using Parameters, DocStringExtensions
 using Printf
 using ..ElemCo.MNPY
 
 export FDump, fd_exists, read_fcidump, write_fcidump, transform_fcidump
-export headvar, SpinCase, SCα, SCβ, SCαβ, integ1, integ2, uppertriangular, uppertriangular_range
+export headvar, integ1, integ2, uppertriangular, uppertriangular_range
 
 # optional variables which won't be written if =0
 const FDUMP_OPTIONAL=["IUHF", "ST", "III"]
@@ -23,24 +23,37 @@ const FDUMP_OPTIONAL=["IUHF", "ST", "III"]
 const FDUMP_KEYS=["NORB", "NELEC", "MS2", "ISYM", "ORBSYM" ]
 
 """
-Molecular integrals 
+    FDump
 
-The 2-e integrals are stored in the physicists' notation: int2[pqrs] = <pq|rs>
-and for `triang` the last two indices are stored as a single upper triangular index (r <= s)
+  Molecular integrals 
+
+  The 2-e integrals are stored in the physicists' notation: int2[pqrs] = <pq|rs>
+  and for `triang` the last two indices are stored as a single upper triangular index (r <= s)
+
+  $(FIELDS)
 """
 @with_kw mutable struct FDump
+  """ 2-e⁻ integrals for restricted orbitals fcidump. """
   int2::Array{Float64} = []
+  """ αα 2-e⁻ integrals for unrestricted orbitals fcidump. """
   int2aa::Array{Float64} = []
+  """ ββ 2-e⁻ integrals for unrestricted orbitals fcidump. """
   int2bb::Array{Float64} = []
+  """ αβ 2-e⁻ integrals for unrestricted orbitals fcidump. """
   int2ab::Array{Float64} = []
+  """ 1-e⁻ integrals for restricted orbitals fcidump. """
   int1::Array{Float64} = []
+  """ α 1-e⁻ integrals for unrestricted orbitals fcidump. """
   int1a::Array{Float64} = []
+  """ β 1-e⁻ integrals for unrestricted orbitals fcidump. """
   int1b::Array{Float64} = []
+  """ core energy """
   int0::Float64 = 0.0
+  """ header of fcidump file, a dictionary of arrays. """
   head::Dict = Dict()
-  # use an upper triangular index for last two indices of 2e⁻ integrals 
+  """ use an upper triangular index for last two indices of 2e⁻ integrals.""" 
   triang::Bool = true
-  # a convinience variable, has to coincide with `head["IUHF"][1] > 0`
+  """ a convinience variable, has to coincide with `head["IUHF"][1] > 0`. """
   uhf::Bool = false
 end
 
@@ -62,7 +75,8 @@ FDump(int2aa::Array{Float64},int2bb::Array{Float64},int2ab::Array{Float64},int1a
 
   Create a new FDump object
 """
-function FDump(norb,nelec;ms2=0,isym=1,orbsym=[],uhf=false,simtra=false,triang=true)
+function FDump(norb, nelec; ms2=0, isym=1, orbsym=[], 
+               uhf=false, simtra=false, triang=true)
   fd = FDump()
   fd.head["NORB"] = [norb]
   fd.head["NELEC"] = [nelec]
@@ -90,21 +104,15 @@ function fd_exists(fd::FDump)
 end
 
 """
-    SpinCase
-
-  Spin cases for uhf fcidump
-"""
-@enum SpinCase SCα SCβ SCαβ
-
-"""
-    integ1(fd::FDump,spincase::SpinCase = SCα)
+    integ1(fd::FDump, spincase::Symbol=:α)
 
   Return 1-e⁻ integrals (for UHF fcidump: for `spincase`).
+  `spincase` can be `:α` or `:β`.
 """
-function integ1(fd::FDump,spincase::SpinCase = SCα)
+function integ1(fd::FDump, spincase::Symbol=:α)
   if !fd.uhf
     return fd.int1
-  elseif spincase == SCα
+  elseif spincase == :α
     return fd.int1a
   else
     return fd.int1b
@@ -112,16 +120,17 @@ function integ1(fd::FDump,spincase::SpinCase = SCα)
 end
 
 """
-    integ2(fd::FDump,spincase::SpinCase = SCα)
+    integ2(fd::FDump, spincase::Symbol=:α)
 
   Return 2-e⁻ integrals (for UHF fcidump: for `spincase`).
+  `spincase` can be `:α`, `:β` or `:αβ`.
 """
-function integ2(fd::FDump,spincase::SpinCase = SCα)
+function integ2(fd::FDump, spincase::Symbol=:α)
   if !fd.uhf
     return fd.int2
-  elseif spincase == SCα
+  elseif spincase == :α
     return fd.int2aa
-  elseif spincase == SCβ
+  elseif spincase == :β
     return fd.int2bb
   else
     return fd.int2ab
@@ -248,20 +257,20 @@ function read_integrals!(fd::FDump, dir::AbstractString)
 end
 
 """ 
-    uppertriangular(i1,i2)
+    uppertriangular(i1, i2)
 
   Return upper triangular index from two indices i1 <= i2.
 """
-function uppertriangular(i1,i2)
+function uppertriangular(i1, i2)
   return i1+i2*(i2-1)÷2
 end
 
 """ 
-    uppertriangular(i1,i2,i3)
+    uppertriangular(i1, i2, i3)
 
   Return upper triangular index from three indices i1 <= i2 <= i3.
 """
-function uppertriangular(i1,i2,i3)
+function uppertriangular(i1, i2, i3)
   return i1+i2*(i2-1)÷2+(i3+1)*i3*(i3-1)÷6
 end
 
@@ -293,7 +302,7 @@ function strict_uppertriangular_range(i2)
 end
 
 """
-    set_int2!(int2::AbstractArray,i1,i2,i3,i4,integ,triang,simtra,ab)
+    set_int2!(int2::AbstractArray, i1, i2, i3, i4, integ, triang, simtra, ab)
 
   Set 2-e integral in `int2` array to `integ` considering permutational symmetries.
 
@@ -301,7 +310,8 @@ end
   Integrals are stored in physicists' notation.
   If `triang`: the last two indices are stored as a single upper triangular index.
 """
-function set_int2!(int2::AbstractArray,i1,i2,i3,i4,integ,triang,simtra,ab)
+function set_int2!(int2::AbstractArray, i1, i2, i3, i4, integ,
+                   triang, simtra, ab)
   if triang
     @assert !ab
     if i2 == i4
@@ -448,7 +458,7 @@ end
 """
     headvar(head::Dict, key::String)
 
-  Check header for `key``, return value if a list, 
+  Check header for `key`, return value if a list, 
   or the element or nothing if not there.
 """
 function headvar(head::Dict, key::String)
@@ -465,7 +475,7 @@ end
 """
     headvar(fd::FDump, key::String)
 
-  Check header for `key``, return value if a list, 
+  Check header for `key`, return value if a list, 
   or the element or nothing if not there.
 """
 function headvar(fd::FDump, key::String )
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index e7f9a61..38040e9 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -1,28 +1,34 @@
 """ Specify methods available for electron-correlation calculations"""
 module ECMethods
+using DocStringExtensions
 
-export ECMethod, ExcType, NoExc, FullExc, PertExc, PertExcIter
+export ECMethod
 
 const ExcLevels = "SDTQP"
 
-@enum ExcType NoExc FullExc PertExc PertExcIter
 """
 Description of the electron-correlation method
 """
 struct ECMethod
+  """unrestricted calculation."""
   unrestricted::Bool
-  """theory level: MP, CC, DC"""
+  """theory level: MP, CC, DC."""
   theory::String
-  """ excitation level for each class (exclevel[1] for singles etc.)"""
-  exclevel::Array{ExcType}
+  """ excitation level for each class (exclevel[1] for singles etc.).
+      Possible values: :none, :full, :pert, :pertiter. """
+  exclevel::Array{Symbol,1}
+  """
+      ECMethod(mname::AbstractString)" 
 
+    Parse method name `mname` and return `ECMethod` object.
+  """
   function ECMethod(mname::AbstractString)
     if isempty(mname)
       error("Empty method name!")
     end
     unrestricted = false
     theory = ""
-    exclevel = [NoExc for i in 1:length(ExcLevels)]
+    exclevel = [:none for i in 1:length(ExcLevels)]
     ipos = 1
     if uppercase(mname[ipos:ipos+2]) == "EOM"
       error("EOM methods not implemented!")
@@ -57,28 +63,28 @@ struct ECMethod
     end
     # loop over remaining letters to get excitation levels
     # currently case-insensitive, can change later...
-    next_level = FullExc
+    next_level = :full
     for char in uppercase(mname[ipos:end])
       if isnumeric(char)
         # perturbation theory
         level = parse(Int,char)
         if pure_PT
-          lower_level = PertExc
-          exclevel[level] = PertExc
+          lower_level = :pert
+          exclevel[level] = :pert
         else
-          lower_level = FullExc
-          exclevel[level] = PertExcIter
+          lower_level = :full
+          exclevel[level] = :pertiter
         end
         for i in 1:level-1
-          if exclevel[i] == NoExc
+          if exclevel[i] == :none
             exclevel[i] = lower_level
           end
         end
       else  
         if char == '('
-          next_level = PertExc
+          next_level = :pert
         elseif char == ')'
-          next_level = FullExc
+          next_level = :full
         else
           iexc = findfirst(char,ExcLevels)
           if isnothing(iexc)
diff --git a/src/fockfactory.jl b/src/fockfactory.jl
index b469978..ddf3288 100644
--- a/src/fockfactory.jl
+++ b/src/fockfactory.jl
@@ -21,27 +21,27 @@ export gen_fock, gen_ufock, gen_dffock, gen_density_matrix
   Calculate closed-shell fock matrix from FCIDump integrals. 
 """
 function gen_fock(EC::ECInfo)
-  @tensoropt fock[p,q] := integ1(EC.fd,SCα)[p,q] + 2.0*ints2(EC,":o:o",SCα)[p,i,q,i] - ints2(EC,":oo:",SCα)[p,i,i,q]
+  @tensoropt fock[p,q] := integ1(EC.fd,:α)[p,q] + 2.0*ints2(EC,":o:o",:α)[p,i,q,i] - ints2(EC,":oo:",:α)[p,i,i,q]
   return fock
 end
 
 """ 
-    gen_fock(EC::ECInfo, spincase::SpinCase)
+    gen_fock(EC::ECInfo, spincase::Symbol)
 
-  Calculate UHF fock matrix from FCIDump integrals. 
+  Calculate UHF fock matrix from FCIDump integrals for `spincase`∈{`:α`,`:β`}. 
 """
-function gen_fock(EC::ECInfo, spincase::SpinCase)
+function gen_fock(EC::ECInfo, spincase::Symbol)
   @tensoropt fock[p,q] := integ1(EC.fd,spincase)[p,q] 
-  if spincase == SCα
+  if spincase == :α
     if n_occb_orbs(EC) > 0 
-      @tensoropt fock[p,q] += ints2(EC,":O:O",SCαβ)[p,i,q,i]
+      @tensoropt fock[p,q] += ints2(EC,":O:O",:αβ)[p,i,q,i]
     end
     spo='o'
     spv='v'
     nocc = n_occ_orbs(EC)
   else
     if n_occ_orbs(EC) > 0 
-      @tensoropt fock[p,q] += ints2(EC,"o:o:",SCαβ)[i,p,i,q]
+      @tensoropt fock[p,q] += ints2(EC,"o:o:",:αβ)[i,p,i,q]
     end
     spo='O'
     spv='V'
@@ -84,28 +84,28 @@ function gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)
   occ2 = EC.space['o']
   den = gen_density_matrix(EC, CMOl, CMOr, occ2)
   @tensoropt begin 
-    fock[p,q] := integ1(EC.fd,SCα)[p,q] 
-    fock[p,q] += 2.0*ints2(EC,"::::",SCα)[p,r,q,s] * den[r,s]
-    fock[p,q] -= ints2(EC,"::::",SCα)[p,r,s,q] * den[r,s]
+    fock[p,q] := integ1(EC.fd,:α)[p,q] 
+    fock[p,q] += 2.0*ints2(EC,"::::",:α)[p,r,q,s] * den[r,s]
+    fock[p,q] -= ints2(EC,"::::",:α)[p,r,s,q] * den[r,s]
   end
   return fock
 end
 
 """ 
-    gen_fock(EC::ECInfo, spincase::SpinCase, CMOl::AbstractArray, CMOr::AbstractArray)
+    gen_fock(EC::ECInfo, spincase::Symbol, CMOl::AbstractArray, CMOr::AbstractArray)
 
-  Calculate UHF fock matrix from FCIDump integrals for `spincase` and orbitals `CMOl`, `CMOr` and
+  Calculate UHF fock matrix from FCIDump integrals for `spincase`∈{`:α`,`:β`} and orbitals `CMOl`, `CMOr` and
   orbitals for the opposite-spin `CMOlOS` and `CMOrOS`. 
 """
-function gen_fock(EC::ECInfo, spincase::SpinCase, CMOl::AbstractArray, CMOr::AbstractArray,
+function gen_fock(EC::ECInfo, spincase::Symbol, CMOl::AbstractArray, CMOr::AbstractArray,
                   CMOlOS::AbstractArray, CMOrOS::AbstractArray)
-  if spincase == SCα
+  if spincase == :α
     denOS = gen_density_matrix(EC, CMOlOS, CMOrOS, EC.space['O'])
-    @tensoropt fock[p,q] := ints2(EC,"::::",SCαβ)[p,r,q,s]*denOS[r,s]
+    @tensoropt fock[p,q] := ints2(EC,"::::",:αβ)[p,r,q,s]*denOS[r,s]
     spo = 'o'
   else
     denOS = gen_density_matrix(EC, CMOlOS, CMOrOS, EC.space['o'])
-    @tensoropt fock[p,q] := ints2(EC,"::::",SCαβ)[r,p,s,q]*denOS[r,s]
+    @tensoropt fock[p,q] := ints2(EC,"::::",:αβ)[r,p,s,q]*denOS[r,s]
     spo = 'O'
   end
   den =  gen_density_matrix(EC, CMOl, CMOr, EC.space[spo])
@@ -124,7 +124,7 @@ end
   `cMOl[2]` and `cMOr[2]` - β-MO transformation coefficients. 
 """
 function gen_ufock(EC::ECInfo, cMOl::AbstractArray, cMOr::AbstractArray)
-  return [gen_fock(EC,SCα, cMOl[1],cMOr[1], cMOl[2],cMOr[2]), gen_fock(EC,SCβ, cMOl[2],cMOr[2], cMOl[1],cMOr[1])]
+  return [gen_fock(EC, :α, cMOl[1], cMOr[1], cMOl[2], cMOr[2]), gen_fock(EC, :β, cMOl[2], cMOr[2], cMOl[1], cMOr[1])]
 end
 
 """ 
diff --git a/src/tensortools.jl b/src/tensortools.jl
index f1f380f..cc61f41 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -81,16 +81,16 @@ end
 
   Return subset of 1e⁻ integrals according to spaces. 
   
-  The spincase can explicitly be given, or will be deduced 
+  The `spincase`∈{`:α`,`:β`} can explicitly be given, or will be deduced 
   from upper/lower case of spaces specification. 
 """
 function ints1(EC::ECInfo, spaces::String, spincase = nothing)
   sc = spincase
   if isnothing(sc)
     if isalphaspin(spaces[1],spaces[2])
-      sc = SCα
+      sc = :α
     else
-      sc = SCβ
+      sc = :β
     end
   end
   return integ1(EC.fd, sc)[EC.space[spaces[1]],EC.space[spaces[2]]]
@@ -125,7 +125,7 @@ end
 
   Return subset of 2e⁻ integrals according to spaces. 
   
-  The spincase can explicitly be given, or will be deduced 
+  The `spincase`∈{`:α`,`:β`} can explicitly be given, or will be deduced 
   from upper/lower case of spaces specification.
   If the last two indices are stored as triangular and detri - make them full,
   otherwise return as a triangular cut.
@@ -135,13 +135,13 @@ function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
     second_el_alpha = isalphaspin(spaces[2],spaces[4])
     if isalphaspin(spaces[1],spaces[3])
       if second_el_alpha
-        sc = SCα
+        sc = :α
       else
-        sc = SCαβ
+        sc = :αβ
       end
     else
       !second_el_alpha || error("Use αβ integrals to get the βα block "*spaces)
-      sc = SCβ
+      sc = :β
     end
   else 
     sc = spincase

From 4f7f157386fe83eee55242a11a7cd205e9719ab6 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Sat, 26 Aug 2023 11:59:56 +0200
Subject: [PATCH 108/213] Fix filenames

---
 src/cc.jl          | 82 ++++++++++++++++++++++++----------------------
 src/cc_tests.jl    |  2 +-
 src/dfcc.jl        |  4 +--
 src/ecinfos.jl     | 29 ++++++++++++++--
 src/tensortools.jl | 16 ---------
 5 files changed, 73 insertions(+), 60 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index cf563d7..d6405c7 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -184,7 +184,8 @@ function calc_hylleraas(EC::ECInfo, T1, T2, R1, R2)
     ET2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j]) * int2[i,j,a,b]
   end
   if length(T1) > 0
-    dfock = load(EC,"dfock"*'o')
+    mo = 'm'
+    dfock = load(EC,"df_"*mo*mo)
     fov = dfock[SP['o'],SP['v']] + load(EC,"f_mm")[SP['o'],SP['v']] # undressed part should be with factor two
     @tensoropt ET1 = (fov[i,a] + 2.0 * R1[a,i])*T1[a,i]
     # ET1 = scalar(2.0*(load(EC,"f_mm")[SP['o'],SP['v']][i,a] + R1[a,i])*T1[a,i])
@@ -212,7 +213,8 @@ function calc_hylleraas4spincase(EC::ECInfo, o1, v1, o2, v2, T1, T2, R1, R2, fov
     ET2 = fac*T2[a,b,i,j] * int2[i,j,a,b]
   end
   if length(T1) > 0
-    dfock = load(EC,"dfock"*o1)
+    mo = space4spin('m', isalphaspin(o1,o1))
+    dfock = load(EC,"df_"*mo*mo)
     dfov = dfock[SP[o1],SP[v1]] + fov # undressed part should be with factor two
     @tensoropt ET1 = (0.5*dfov[i,a] + R1[a,i])*T1[a,i]
     ET2 += ET1
@@ -558,7 +560,7 @@ function dress_fock_closedshell(EC::ECInfo, T1)
   dinter = d_int1[SP['o'],:]
   @tensoropt d_int1[SP['v'],:][b,p] -= dinter[j,p] * T1[b,j]
   # display(d_int1[SP['v'],SP['o']])
-  save(EC,"dint1o",d_int1)
+  save(EC,"dh_mm",d_int1)
   t1 = print_time(EC,t1,"dress int1",3)
 
   # calc dressed fock
@@ -581,7 +583,7 @@ function dress_fock_closedshell(EC::ECInfo, T1)
   dfock[SP['o'],SP['v']] += fov
   dfock[SP['v'],SP['v']] += fvv
 
-  save(EC,"dfocko",dfock)
+  save(EC,"df_mm",dfock)
   t1 = print_time(EC,t1,"dress fock",3)
 end
 
@@ -596,9 +598,11 @@ function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
   if isuppercase(o1)
     spin = :β
     no1 = n_occb_orbs(EC)
+    mo = 'M'
   else
     spin = :α
     no1 = n_occ_orbs(EC)
+    mo = 'm'
   end
   # dress 1-el part
   d_int1 = deepcopy(integ1(EC.fd,spin))
@@ -606,7 +610,7 @@ function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
   @tensoropt d_int1[:,SP[o1]][p,j] += dinter[p,b] * T1[b,j]
   dinter = d_int1[SP[o1],:]
   @tensoropt d_int1[SP[v1],:][b,p] -= dinter[j,p] * T1[b,j]
-  save(EC,"dint1"*o1,d_int1)
+  save(EC,"dh_"*mo*mo,d_int1)
   t1 = print_time(EC,t1,"dress int1",3)
   # calc dressed fock
   dfock = d_int1
@@ -630,7 +634,7 @@ function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
   dfock[SP[v1],SP[o1]] += fvo
   dfock[SP[o1],SP[v1]] += fov
   dfock[SP[v1],SP[v1]] += fvv
-  save(EC,"dfock"*o1,dfock)
+  save(EC,"df_"*mo*mo,dfock)
   t1 = print_time(EC,t1,"dress fock",3)
 end
 
@@ -667,19 +671,19 @@ function dress_fock_oppositespin(EC::ECInfo)
   @tensoropt fVV[a,b] := d_ovov[k,a,k,b]
   d_ovov = nothing
 
-  dfocka = load(EC,"dfocko")
+  dfocka = load(EC,"df_mm")
   dfocka[SP['o'],SP['o']] += foo
   dfocka[SP['o'],SP['v']] += fov
   dfocka[SP['v'],SP['o']] += fvo
   dfocka[SP['v'],SP['v']] += fvv
-  save(EC,"dfocko",dfocka)
+  save(EC,"df_mm",dfocka)
 
-  dfockb = load(EC,"dfockO")
+  dfockb = load(EC,"df_MM")
   dfockb[SP['O'],SP['O']] += fOO
   dfockb[SP['O'],SP['V']] += fOV
   dfockb[SP['V'],SP['O']] += fVO
   dfockb[SP['V'],SP['V']] += fVV
-  save(EC,"dfock"*'O',dfockb)
+  save(EC,"df_MM",dfockb)
 end
 
 """
@@ -726,9 +730,9 @@ function pseudo_dressed_ints(EC::ECInfo, unrestricted=false)
   if EC.options.cc.calc_d_vvoo
     save(EC,"d_vvoo",ints2(EC,"vvoo"))
   end
-  save(EC,"dint1"*'o',integ1(EC.fd))
-  save(EC,"dfock"*'o',load(EC,"f_mm"))
-  save(EC,"dfock"*'O',load(EC,"f_MM"))
+  save(EC,"dh_mm",integ1(EC.fd))
+  save(EC,"df_mm",load(EC,"f_mm"))
+  save(EC,"df_MM",load(EC,"f_MM"))
   t1 = print_time(EC,t1,"pseudo-dressing",3)
   if unrestricted
     save(EC,"d_OOVO",ints2(EC,"OOVO"))
@@ -755,7 +759,7 @@ function pseudo_dressed_ints(EC::ECInfo, unrestricted=false)
     save(EC,"d_oVoO",ints2(EC,"oVoO"))
     save(EC,"d_vOvV",ints2(EC,"vOvV"))
     save(EC,"d_oVvV",ints2(EC,"oVvV"))
-    save(EC,"dint1"*'O',integ1(EC.fd))
+    save(EC,"dh_MM",integ1(EC.fd))
   end
 end
 
@@ -964,10 +968,10 @@ function calc_ccsd_resid(EC::ECInfo, T1, T2, dc)
     pseudo_dressed_ints(EC)
   end
   @tensor T2t[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
-  dfock = load(EC,"dfock"*'o')
+  dfock = load(EC,"df_mm")
   if length(T1) > 0
     if EC.options.cc.use_kext
-      dint1 = load(EC,"dint1"*'o')
+      dint1 = load(EC,"dh_mm")
       R1 = dint1[SP['v'],SP['o']]
     else
       R1 = dfock[SP['v'],SP['o']]
@@ -1231,8 +1235,8 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   end
 
 
-  dfock = load(EC,"dfock"*'o')
-  dfockb = load(EC,"dfock"*'O')
+  dfock = load(EC,"df_mm")
+  dfockb = load(EC,"df_MM")
   fij = dfock[SP['o'],SP['o']]
   fab = dfock[SP['v'],SP['v']]
   fIJ = dfockb[SP['O'],SP['O']]
@@ -1240,9 +1244,9 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
 
   if length(T1a) > 0
     if EC.options.cc.use_kext
-      dint1a = load(EC,"dint1"*'o')
+      dint1a = load(EC,"dh_mm")
       R1a = dint1a[SP['v'],SP['o']]
-      dint1b = load(EC,"dint1"*'O')
+      dint1b = load(EC,"dh_MM")
       R1b = dint1b[SP['V'],SP['O']]
     else
       fai = dfock[SP['v'],SP['o']]
@@ -1755,18 +1759,18 @@ function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
     t1 = print_time(EC,t1,"R3",2)
     NormT1 = calc_singles_norm(T1)
     NormT2 = calc_doubles_norm(T2)
-    T3 = load(EC,"T3_XYZ")
+    T3 = load(EC,"T_XXX")
     NormT3 = calc_triples_norm(T3)
     NormR1 = calc_singles_norm(R1)
     NormR2 = calc_doubles_norm(R2)
-    R3 = load(EC,"R3_decomp")
+    R3 = load(EC,"R_XXX")
     NormR3 = calc_triples_norm(R3)
     Eh = calc_hylleraas(EC,T1,T2,R1,R2)
     T1 += update_singles(EC,R1)
     T2 += update_doubles(EC,R2)
     T3 += update_triples(EC,R3)
     T1,T2,T3 = perform(diis,[T1,T2,T3],[R1,R2,R3])
-    save(EC,"T3_XYZ",T3)
+    save(EC,"T_XXX",T3)
     En = calc_singles_energy(EC, T1)
     En += calc_doubles_energy(EC,T2)
     ΔE = En - Eh
@@ -1795,7 +1799,7 @@ end
 function update_triples(EC,R3, use_shift = true)
   shift = use_shift ? EC.options.cc.shiftt : 0.0
   ΔT3 = deepcopy(R3)
-  ϵX = load(EC,"epsilonX")
+  ϵX = load(EC,"e_X")
   for I ∈ CartesianIndices(ΔT3)
     X,Y,Z = Tuple(I)
     ΔT3[I] /= (ϵX[X] + ϵX[Y] + ϵX[Z] + shift)
@@ -1822,9 +1826,9 @@ function add_to_singles_and_doubles_residuals(EC,R1,R2)
   SP = EC.space
   ooPfile, ooP = mmap(EC,"d_ooP")
   ovPfile, ovP = mmap(EC,"d_ovP")
-  Txyz = load(EC,"T3_XYZ")
+  Txyz = load(EC,"T_XXX")
   
-  U = load(EC,"UvoX")
+  U = load(EC,"C_voX")
   # println(size(U))
 
   @tensoropt Boo[i,j,P,X] := ovP[i,a,P] * U[a,j,X]
@@ -1840,7 +1844,7 @@ function add_to_singles_and_doubles_residuals(EC,R1,R2)
   @tensoropt Bvo[a,i,P,X] := vvP[a,b,P] * U[b,i,X]
   close(vvPfile)
   vvP = nothing
-  dfock = load(EC,"dfock"*'o')
+  dfock = load(EC,"df_mm")
   fov = dfock[SP['o'],SP['v']]
   # R2[abij] = RR2[abij] + RR2[baji]  
   @tensoropt RR2[a,b,i,j] := U[a,i,X] * (U[b,j,Y] * (Txyz[X,Y,Z] * (fov[k,c]*U[c,k,Z])) - (Txyz[X,Y,Z] * U[b,k,Z])* (fov[k,c]*U[c,j,Y]))
@@ -1857,7 +1861,7 @@ end
 """
     calc_integrals_decomposition(EC::ECInfo)
 
-  Decompose (pq|rs) as (pq|P)(P|rs) and store as `pqP`.
+  Decompose (pq|rs) as (pq|P)(P|rs) and store as `mmL`.
 """
 function calc_integrals_decomposition(EC::ECInfo)
   pqrs = permutedims(ints2(EC,"::::",:α),(1,3,2,4))
@@ -1878,7 +1882,7 @@ function calc_integrals_decomposition(EC::ECInfo)
   
   #get integral decomposition
   pqP = B[:,1:naux1].*sqrt.(S[1:naux1]')
-  save(EC, "pqP", reshape(pqP, (n,n,naux1)))
+  save(EC, "mmL", reshape(pqP, (n,n,naux1)))
   #B_comparison = pqP * pqP'
   #println( B_comparison ≈ reshape(pqrs, (n^2,n^2)) )
 end
@@ -1990,12 +1994,12 @@ function calc_triples_decomposition_without_triples(EC::ECInfo, T2)
   UaiX = svd_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.options.cc.ampsvdtol^2)
   # UaiX = eigen_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.options.cc.ampsvdtol^2)
   ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
-  save(EC, "epsilonX", ϵX)
+  save(EC, "e_X", ϵX)
   #display(UaiX)
   naux = length(ϵX)
-  save(EC,"UvoX",UaiX)
+  save(EC,"C_voX",UaiX)
   # TODO: calc starting guess for T3_XYZ from T2 and UvoX
-  save(EC,"T3_XYZ",zeros(naux,naux,naux))
+  save(EC,"T_XXX",zeros(naux,naux,naux))
 end
 
 """
@@ -2029,14 +2033,14 @@ function calc_triples_decomposition(EC::ECInfo)
     UaiX = iter_svd_decompose(reshape(Triples_Amplitudes, (nocc*nvirt, nocc*nocc*nvirt*nvirt)), nvirt, nocc, naux)
   end
   ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
-  save(EC, "epsilonX", ϵX)
+  save(EC, "e_X", ϵX)
   #display(UaiX)
-  save(EC,"UvoX",UaiX)
+  save(EC,"C_voX",UaiX)
 
   @tensoropt begin
     T3_decomp_starting_guess[X,Y,Z] := (((Triples_Amplitudes[a,i,b,j,c,k] * UaiX[a,i,X]) * UaiX[b,j,Y]) * UaiX[c,k,Z])
   end
-  save(EC,"T3_XYZ",T3_decomp_starting_guess)
+  save(EC,"T_XXX",T3_decomp_starting_guess)
   #display(T3_decomp_starting_guess)
 
   # @tensoropt begin
@@ -2117,11 +2121,11 @@ end
 """
 function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   t1 = time_ns()
-  UvoX = load(EC,"UvoX")
+  UvoX = load(EC,"C_voX")
   #display(UvoX)
 
   #load decomposed amplitudes
-  T3_XYZ = load(EC, "T3_XYZ")
+  T3_XYZ = load(EC, "T_XXX")
   #display(T3_XYZ)
 
   #load df coeff
@@ -2132,7 +2136,7 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
 
   #load dressed fock matrices
   SP = EC.space
-  dfock = load(EC,"dfock"*'o')    
+  dfock = load(EC,"df_mm")    
   dfoo = dfock[SP['o'],SP['o']]
   dfov = dfock[SP['o'],SP['v']]
   dfvv = dfock[SP['v'],SP['v']]
@@ -2228,7 +2232,7 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   close(ooPfile)
   close(vvPfile)
 
-  save(EC,"R3_decomp",R3decomp)
+  save(EC,"R_XXX",R3decomp)
   
 end
 
diff --git a/src/cc_tests.jl b/src/cc_tests.jl
index 0c33d35..04372ef 100644
--- a/src/cc_tests.jl
+++ b/src/cc_tests.jl
@@ -93,7 +93,7 @@ function test_UaiX(EC::ECInfo, UaiX)
   @tensoropt begin
     TestIntermediate1[X,Y] := UaiX[a,i,X] * rescaledU[a,i,Y]
   end
-  if TestIntermediate1 ≈ diagm(load(EC,"epsilonX"))
+  if TestIntermediate1 ≈ diagm(load(EC,"e_X"))
     println("UaiX ok")
   else
     println("UaiX not ok")
diff --git a/src/dfcc.jl b/src/dfcc.jl
index f6df0fb..475f4ee 100644
--- a/src/dfcc.jl
+++ b/src/dfcc.jl
@@ -30,10 +30,10 @@ end
 """
     calc_dressed_3idx(EC,T1)
 
-  Calculate dressed integrals for 3-index integrals from file `pqP`.
+  Calculate dressed integrals for 3-index integrals from file `mmL`.
 """
 function calc_dressed_3idx(EC,T1)
-  pqPfile, pqP = mmap(EC, "pqP")
+  pqPfile, pqP = mmap(EC, "mmL")
   # println(size(pqP))
   SP = EC.space
   nP = size(pqP,3)
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 62765d3..3a06fda 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -9,6 +9,7 @@ using ..ElemCo.MSystem
 export ECInfo, setup!, set_options!, parse_orbstring, get_occvirt
 export n_occ_orbs, n_occb_orbs, n_orbs, n_virt_orbs, n_virtb_orbs
 export file_exists, add_file, delete_temporary_files
+export isalphaspin, space4spin
 
 include("options.jl")
 
@@ -202,10 +203,34 @@ function delete_temporary_files(EC::ECInfo)
 end
 
 """
-    mmap(EC::ECInfo, name::String)
+    isalphaspin(sp1::Char,sp2::Char)
 
-  Memory-map file `name` in ECInfo.
+  Try to guess spin of an electron: lowcase α, uppercase β, non-letters skipped.
+  Return true for α spin.  Throws an error if cannot decide.
 """
+function isalphaspin(sp1::Char,sp2::Char)
+  if isletter(sp1)
+    return islowercase(sp1)
+  elseif isletter(sp2)
+    return islowercase(sp2)
+  else
+    error("Cannot guess spincase for $sp1 $sp2 . Specify the spincase explicitly!")
+  end
+end
+
+"""
+    space4spin(sp::Char, alpha::Bool)
+    
+  Return the space character for a given spin.
+  `sp` on input has to be lowercase.
+"""
+function space4spin(sp::Char, alpha::Bool)
+  if alpha
+    return sp
+  else
+    return uppercase(sp)
+  end
+end
 
 """
     parse_orbstring(orbs::String; orbsym = Vector{Int})
diff --git a/src/tensortools.jl b/src/tensortools.jl
index cc61f41..b0eaf41 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -60,22 +60,6 @@ function mmap(EC::ECInfo, fname::String)
   return miommap(joinpath(EC.scr, fname*EC.ext))
 end
 
-"""
-    isalphaspin(sp1::Char,sp2::Char)
-
-  Try to guess spin of an electron: lowcase α, uppercase β, non-letters skipped.
-  Return true for α spin.  Throws an error if cannot decide.
-"""
-function isalphaspin(sp1::Char,sp2::Char)
-  if isletter(sp1)
-    return islowercase(sp1)
-  elseif isletter(sp2)
-    return islowercase(sp2)
-  else
-    error("Cannot guess spincase for $sp1 $sp2 . Specify the spincase explicitly!")
-  end
-end
-
 """ 
     ints1(EC::ECInfo, spaces::String, spincase = nothing)
 

From 7f21fe9bf1e400e0e8ce01ccde02e663084b16ef Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Sat, 26 Aug 2023 12:07:35 +0200
Subject: [PATCH 109/213] Fix t3 file name

---
 src/cc.jl | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index d6405c7..d087e97 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1141,7 +1141,7 @@ function calc_pertT(EC::ECInfo, T1, T2; save_t3=false)
   Enb3 = 0.0
   IntX = zeros(nvir,nocc)
   if save_t3
-    t3file, T3 = newmmap(EC,"T3abcijk",Float64,(nvir,nvir,nvir,uppertriangular(nocc,nocc,nocc)))
+    t3file, T3 = newmmap(EC,"T_vvvooo",Float64,(nvir,nvir,nvir,uppertriangular(nocc,nocc,nocc)))
   end
   for k = 1:nocc 
     for j = 1:k
@@ -2014,7 +2014,7 @@ function calc_triples_decomposition(EC::ECInfo)
   nvirt = n_virt_orbs(EC)
 
   Triples_Amplitudes = zeros(nvirt,nocc,nvirt,nocc,nvirt,nocc)
-  t3file, T3 = mmap(EC, "T3abcijk")
+  t3file, T3 = mmap(EC, "T_vvvooo")
   trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
   for ijk in axes(T3,4)
     i,j,k = Tuple(trippp[ijk])                                            #trippp is giving the indices according to the joint index ijk as a tuple

From aaad6701b7b8ada25a67ae5ff17c00ea500c4ba7 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Sun, 27 Aug 2023 09:01:34 +0200
Subject: [PATCH 110/213] Print info (method name)

---
 src/bohf.jl    |  5 +++--
 src/cc.jl      | 14 +++++++-------
 src/dfhf.jl    |  3 ++-
 src/dfmcscf.jl |  2 ++
 src/utils.jl   | 22 +++++++++++++++++++++-
 5 files changed, 35 insertions(+), 11 deletions(-)

diff --git a/src/bohf.jl b/src/bohf.jl
index 5c99ca8..1b5fcbc 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -3,6 +3,7 @@
 """
 module BOHF
 using LinearAlgebra, TensorOperations, Printf
+using ..ElemCo.Utils
 using ..ElemCo.ECInfos
 using ..ElemCo.TensorTools
 using ..ElemCo.FciDump
@@ -17,7 +18,7 @@ export bohf, bouhf
   Perform BO-HF using integrals from fcidump EC.fd.
 """
 function bohf(EC::ECInfo)
-  println("Bi-orthogonal Hartree-Fock")
+  print_info("Bi-orthogonal Hartree-Fock")
   flush(stdout)
   SP = EC.space
   norb = length(SP[':'])
@@ -75,7 +76,7 @@ end
   Perform BO-UHF using integrals from fcidump EC.fd.
 """
 function bouhf(EC::ECInfo)
-  println("Bi-orthogonal unrestricted Hartree-Fock")
+  print_info("Bi-orthogonal unrestricted Hartree-Fock")
   flush(stdout)
   SP = EC.space
   norb = length(SP[':'])
diff --git a/src/cc.jl b/src/cc.jl
index d087e97..465254c 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1602,7 +1602,7 @@ If length(T1) is 0 on input, no singles will be calculated.
 If dc: calculate distinguishable cluster.
 """
 function calc_cc(EC::ECInfo, T1, T2, dc = false)
-  println(method_name(T1,dc))
+  print_info(method_name(T1,dc))
   diis = Diis(EC)
 
   println("Iter     SqNorm      Energy      DE          Res         Time")
@@ -1660,7 +1660,7 @@ end
   If dc: calculate distinguishable cluster.
 """
 function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
-  println(method_name(T1a,dc))
+  print_info(method_name(T1a,dc))
   diis = Diis(EC)
 
   println("Iter     SqNorm      Energy      DE          Res         Time")
@@ -1722,6 +1722,11 @@ end
   If cc3: calculate CC3 amplitudes.
 """
 function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
+  if cc3
+    print_info("CC3")
+  else
+    print_info("DC-CCSDT")
+  end
   calc_integrals_decomposition(EC)
   if useT3
     calc_triples_decomposition(EC)
@@ -1730,11 +1735,6 @@ function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
     calc_dressed_3idx(EC,T1)
     calc_triples_decomposition_without_triples(EC,T2)
   end
-  if cc3
-    println("CC3")
-  else
-    println("DC-CCSDT")
-  end
   diis = Diis(EC)
 
   println("Iter     SqNorm      Energy      DE          Res         Time")
diff --git a/src/dfhf.jl b/src/dfhf.jl
index c28ef2c..112d98c 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -1,5 +1,6 @@
 module DFHF
 using LinearAlgebra, TensorOperations, Printf
+using ..ElemCo.Utils
 using ..ElemCo.ECInfos
 using ..ElemCo.ECInts
 using ..ElemCo.MSystem
@@ -17,7 +18,7 @@ export dfhf, generate_integrals
   Perform closed-shell DF-HF calculation.
 """
 function dfhf(EC::ECInfo; direct=false, guess=:SAD)
-  println("DF-HF")
+  print_info("DF-HF")
   diis = Diis(EC)
   thren = sqrt(EC.options.scf.thr)*0.1
   Enuc = generate_AO_DF_integrals(EC, "jkfit"; save3idx=!direct)
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index bbea907..0895688 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -1,5 +1,6 @@
 module DFMCSCF
 using LinearAlgebra, TensorOperations, Printf
+using ..ElemCo.Utils
 using ..ElemCo.ECInfos
 using ..ElemCo.ECInts
 using ..ElemCo.MSystem
@@ -371,6 +372,7 @@ end
 Main body of Density-Fitted Multi-Configurational Self-Consistent-Field method
 """
 function dfmcscf(EC::ECInfo; direct=false, guess=:SAD, IterMax=50)
+  print_info("DF-MCSCF")
   Enuc = generate_AO_DF_integrals(EC, "jkfit"; save3idx=!direct)
   sao = load(EC,"S_AA")
   nAO = size(sao,2) # number of atomic orbitals
diff --git a/src/utils.jl b/src/utils.jl
index 3ae8795..d02c03e 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -3,7 +3,7 @@ module Utils
 using Printf
 using ..ElemCo.AbstractEC
 
-export print_time
+export print_time, draw_line, print_info
 
 """ 
     print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
@@ -18,4 +18,24 @@ function print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
   return t2
 end
 
+"""
+    draw_line(n = 60)
+
+  Print a line of `n` dashes.
+"""
+function draw_line(n=60)
+  println(repeat("─", n))
+end
+
+"""
+    print_info(info::AbstractString)
+
+  Print `info` between two lines.
+"""
+function print_info(info::AbstractString)
+  println()
+  draw_line()
+  println(info)
+  draw_line()
+end
 end #module
\ No newline at end of file

From 5ce39404ea8841ccd349d898b8b89b379a73966f Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Tue, 5 Sep 2023 16:56:15 +0200
Subject: [PATCH 111/213] change sign and change T2a to T2ab

---
 src/cc.jl | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index cf3c05d..bc6b4f0 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1741,14 +1741,14 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
     @tensoropt T2ta[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
     @tensoropt T2tab[a,b,i,j] := T2ab[a,b,i,j] + T1a[a,i] * T1b[b,j]
     if !isempty(occcorea) && !isempty(occcoreb)
-      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
-      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] += T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
-      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] += T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
-      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] += T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
+      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
+      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
+      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[norba,virtualsb,occcorea,morbb][a,j] * T1b[morbb,occcoreb][i]
+      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
 
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsb,occcoreb][b,i]
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
-      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
+      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[virtualsa,norbb,morba,occcoreb][b,i] * T1b[virtualsb,norbb][a]
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
 
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsb,occcoreb][b,j]

From 607470a625fdf2e01afadaab7fabeb9ebd728b5f Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 6 Sep 2023 15:13:45 +0200
Subject: [PATCH 112/213] revert to T2a, which means spin-flip at interaction
 with Heff in diagram but at least process makes sense

---
 src/cc.jl | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index bc6b4f0..4035912 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1743,12 +1743,12 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
     if !isempty(occcorea) && !isempty(occcoreb)
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
-      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[norba,virtualsb,occcorea,morbb][a,j] * T1b[morbb,occcoreb][i]
+      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2a[norba,virtualsa,occcorea,morba][a,j] * T1b[morbb,occcoreb][i]
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
 
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsb,occcoreb][b,i]
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
-      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[virtualsa,norbb,morba,occcoreb][b,i] * T1b[virtualsb,norbb][a]
+      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[virtualsa,norba,morba,occcorea][b,i] * T1b[virtualsb,norbb][a]
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
 
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsb,occcoreb][b,j]

From 1cab7020b72295f3a276daee955036c024da7f69 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 6 Sep 2023 16:03:32 +0200
Subject: [PATCH 113/213] Store orbitals on files instead of returning

---
 examples/bo-dcsd.jl |  7 ++++---
 src/ElemCo.jl       | 35 +++++++++++++----------------------
 src/bohf.jl         |  8 ++++++--
 src/dfcc.jl         | 21 +++++++++++++++++++++
 src/dfdump.jl       | 16 +++++++++++-----
 src/dfhf.jl         |  9 ++++++---
 src/ecinfos.jl      |  1 +
 src/msystem.jl      |  2 +-
 src/options.jl      | 30 +++++++++++++++++++++++++++++-
 src/tensortools.jl  |  2 +-
 src/utils.jl        | 24 +++++++++++++++++++++++-
 test/df_hf.jl       |  8 ++++----
 test/h2o_st1.jl     |  4 +++-
 test/runtests.jl    |  5 +++++
 14 files changed, 128 insertions(+), 44 deletions(-)

diff --git a/examples/bo-dcsd.jl b/examples/bo-dcsd.jl
index 16c2c69..04f2bce 100644
--- a/examples/bo-dcsd.jl
+++ b/examples/bo-dcsd.jl
@@ -32,11 +32,12 @@ for dir in readdir()
     # to do directly BO-HF without calculating dcsd uncomment next line
     #setup(EC; fcidump)
     if ElemCo.is_closed_shell(EC)[1]
-      EBOHF, ϵ,CMOl,CMOr = bohf(EC)
+      EBOHF = bohf(EC)
     else
-      EBOHF, ϵ,CMOl,CMOr = bouhf(EC)
+      EBOHF = bouhf(EC)
     end
-    display(ϵ)
+    CMOr = load(EC, EC.options.scf.save)
+    CMOl = load(EC, EC.options.scf.save*EC.options.scf.left)
     transform_fcidump(EC.fd, CMOl, CMOr)
     EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")
   end
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 74246c0..8629c3a 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -62,7 +62,7 @@ export @ECsetup, @tryECsetup, @opt, @run, @dfhf, @dfints, @cc
   Setup `EC::ECInfo` from variables `geometry::String` and `basis::Dict{String,Any}`.
 
   # Examples
-```jldoctest
+```julia
 geometry="\nHe 0.0 0.0 0.0"
 basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
 @ECsetup
@@ -99,8 +99,12 @@ end
 
   Set options for `EC::ECInfo`. 
     
+  The first argument `what` is the name of the option (e.g., `scf`, `cc`, `cholesky`).
+  The keyword arguments are the options to be set (e.g., `thr=1.e-14`, `maxit=10`).
+  The current state of the options can be stored in a variable, e.g., `opt_cc = EC.options`. 
   If `EC` is not already setup, it will be done. 
 
+
   # Examples
 ```julia
 @opt scf thr=1.e-14 maxit=10
@@ -132,33 +136,26 @@ end
 """ 
     @dfhf()
 
-  Run DFHF calculation and return MO coefficients (`ORBS`) and orbital energies (`EPS`).
+  Run DFHF calculation. The orbitals are stored to `ScfOptions.save`.
 """
 macro dfhf()
   return quote
     $(esc(:@tryECsetup))
-    $(esc(:EPS)), $(esc(:ORBS)) = dfhf($(esc(:EC)))
+    dfhf($(esc(:EC)))
   end
 end
 
 """
-    @dfints(orbs = nothing, fcidump = "")
+    @dfints()
 
   Generate 2 and 4-idx MO integrals using density fitting.
-
-  If `orbs::Matrix` is given, the orbitals are used to generate the integrals, 
-  otherwise the last orbitals (`ORBS`) are used.
-  If `fcidump::String` is given, the integrals are written to the fcidump file.
+  The MO coefficients are read from `IntOptions.orbs`,
+  and if empty string - from `ScfOptions.save`.
 """
-macro dfints(orbs = nothing, fcidump = "")
+macro dfints()
   return quote
     $(esc(:@tryECsetup))
-    if isnothing($orbs)
-      orbitals = $(esc(:ORBS))
-    else
-      orbitals = $orbs
-    end
-    dfdump($(esc(:EC)),orbitals, $fcidump)
+    dfdump($(esc(:EC)))
   end
 end
 
@@ -189,13 +186,7 @@ basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit
 macro cc(method, kwargs...)
   strmethod="$method"
   ekwa = [esc(a) for a in kwargs]
-  fcidump_given = false
-  for a in ekwa
-    if a.args[1].args[1] == :fcidump
-      fcidump_given = true
-    end
-  end
-  if fcidump_given
+  if kwarg_provided_in_macro(kwargs, :fcidump)
     return quote
       ECdriver($(esc(:EC)), $(esc(strmethod)); $(ekwa...))
     end
diff --git a/src/bohf.jl b/src/bohf.jl
index 1b5fcbc..138a629 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -67,7 +67,9 @@ function bohf(EC::ECInfo)
   println("BO-HF energy: ", EHF)
   flush(stdout)
   delete_temporary_files(EC)
-  return EHF, ϵ, cMOl, cMOr
+  save(EC, EC.options.scf.save, cMOr, "BOHF right orbitals")
+  save(EC, EC.options.scf.save*EC.options.scf.left, cMOl, "BOHF left orbitals")
+  return EHF
 end
 
 """ 
@@ -136,7 +138,9 @@ function bouhf(EC::ECInfo)
   println("BO-UHF energy: ", EHF)
   flush(stdout)
   delete_temporary_files(EC)
-  return EHF, ϵ, cMOl, cMOr
+  save(EC, EC.options.scf.save, cMOr, "BOHF right orbitals")
+  save(EC, EC.options.scf.save*EC.options.scf.left, cMOl, "BOHF left orbitals")
+  return EHF
 end
 
 
diff --git a/src/dfcc.jl b/src/dfcc.jl
index 475f4ee..12559ec 100644
--- a/src/dfcc.jl
+++ b/src/dfcc.jl
@@ -8,6 +8,7 @@ using LinearAlgebra, TensorOperations, Printf
 using ..ElemCo.Utils
 using ..ElemCo.ECInfos
 using ..ElemCo.TensorTools
+using ..ElemCo.DFTools
 using ..ElemCo.DIIS
 
 export calc_dressed_3idx, calc_svd_dcsd_residual
@@ -83,4 +84,24 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2_XY)
   end
 end
 
+"""
+    calc_svd_dcsd(EC::ECInfo, T1)
+
+  Calculate decomposed closed-shell DCSD with
+  ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}``.
+"""
+function calc_svd_dcsd(EC::ECInfo, T1)
+  t1 = time_ns()
+  SP = EC.space
+  # integrals
+  generate_DF_integrals(EC,)
+  # starting guess
+
+  if length(T1) > 0
+    calc_dressed_3idx(EC,T1)
+    t1 = print_time(EC,t1,"dressing",2)
+  else
+  end
+end
+
 end # module DFCoupledCluster
\ No newline at end of file
diff --git a/src/dfdump.jl b/src/dfdump.jl
index 3ee4658..a4a9cce 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -42,13 +42,19 @@ function generate_integrals(EC::ECInfo, fdump::FDump, cMO)
 end
 
 """ 
-    dfdump(EC::ECInfo, cMO, dumpfile = "FCIDUMP")
+    dfdump(EC::ECInfo)
 
-  Generate fcidump using df integrals and store in dumpfile.
-  If dumpfile is empty, don't write to fcidump file, store in EC.fd.
+  Generate fcidump using df integrals and store in `IntOptions.fcidump`.
+  If `IntOptions.fcidump` is empty, don't write to fcidump file, store in EC.fd.
 """
-function dfdump(EC::ECInfo, cMO, dumpfile = "FCIDUMP")
-  println("generating fcidump $dumpfile")
+function dfdump(EC::ECInfo)
+  println("generating integrals")
+  dumpfile = EC.options.int.fcidump 
+  if !EC.options.int.df
+    error("Only density-fitted integrals implemented")
+  end
+  orbsfile = (EC.options.int.orbs == "") ? EC.options.scf.save : EC.options.int.orbs
+  cMO = load(EC, orbsfile)
   nelec = guess_nelec(EC.ms)
   fdump = FDump(size(cMO,2), nelec)
   generate_integrals(EC, fdump, cMO)
diff --git a/src/dfhf.jl b/src/dfhf.jl
index 112d98c..f652a64 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -13,14 +13,16 @@ using ..ElemCo.TensorTools
 export dfhf, generate_integrals 
 
 """
-    dfhf(EC::ECInfo; direct=false, guess=:SAD)
+    dfhf(EC::ECInfo)
 
   Perform closed-shell DF-HF calculation.
 """
-function dfhf(EC::ECInfo; direct=false, guess=:SAD)
+function dfhf(EC::ECInfo)
   print_info("DF-HF")
   diis = Diis(EC)
   thren = sqrt(EC.options.scf.thr)*0.1
+  direct = EC.options.scf.direct
+  guess = EC.options.scf.guess
   Enuc = generate_AO_DF_integrals(EC, "jkfit"; save3idx=!direct)
   if direct
     bao = generate_basis(EC.ms, "ao")
@@ -64,7 +66,8 @@ function dfhf(EC::ECInfo; direct=false, guess=:SAD)
   end
   println("DF-HF energy: ", EHF)
   delete_temporary_files(EC)
-  return ϵ, cMO
+  save(EC, EC.options.scf.save, cMO, "DFHF orbitals")
+  return EHF
 end
 
 end #module
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 3a06fda..e0aa3a5 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -164,6 +164,7 @@ function set_options!(opt; kwargs...)
       error("invalid option name: $key")
     end
   end
+  return opt
 end
 
 """
diff --git a/src/msystem.jl b/src/msystem.jl
index 03f1935..b05fd2f 100644
--- a/src/msystem.jl
+++ b/src/msystem.jl
@@ -82,7 +82,7 @@ Base.show(io::IO, val::ACenter) = print(io, val.name, " ", val.coord[1], " ", va
   Return element name without numbers.
 """
 function element_name(name::AbstractString)
-  return rstrip(name,['0','1','2','3','4','5','6','7','8','9'])
+  return titlecase(rstrip(name,['0','1','2','3','4','5','6','7','8','9']),strict=true)
 end
 
 """ 
diff --git a/src/options.jl b/src/options.jl
index 9808170..0d05062 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -12,10 +12,16 @@
   maxit::Int = 50
   """ tolerance for imaginary part of MO coefs (for biorthogonal). """
   imagtol::Float64 = 1.e-8
+  """ direct calculation without storing integrals. """
+  direct::Bool = false
   """ orbital guess. """
   guess::Symbol = :SAD
-  """ orbitals for orbital guess. """
+  """ filename of orbitals for orbital guess. """
   orbsguess::String = "C_Am"
+  """ filename to save orbitals. """
+  save::String = "C_Am"
+  """ addition to the filename for left orbitals (for biorthogonal calculations). """
+  left::String = "-left"
 end
 
 """ 
@@ -50,6 +56,26 @@ end
   triangular_kext::Bool = true
   """ calculate (T) for decomposition. """
   calc_t3_for_decomposition::Bool = false
+  """ filename of orbitals (for non-fcidump calculations). """
+  orbs::String = "C_Am"
+  """ filename for start amplitudes. """
+  start::String = "cc_amplitudes"
+  """ filename to save amplitudes. """
+  save::String = "cc_amplitudes"
+end
+
+"""
+  Options for integral calculation.
+
+  $(FIELDS)
+"""
+@with_kw mutable struct IntOptions
+  """ use density-fitted integrals. """
+  df::Bool = true
+  """ store integrals in FCIDump format. """
+  fcidump::String = ""
+  """ filename of orbitals for MO transformation. If empty: ScfOptions.save is used. """
+  orbs::String = ""
 end
 
 """ 
@@ -82,6 +108,8 @@ end
 @with_kw mutable struct Options
   """ SCF options. """
   scf::ScfOptions = ScfOptions()
+  """ Integral options. """
+  int::IntOptions = IntOptions()
   """ Coupled-Cluster options. """
   cc::CcOptions = CcOptions()
   """ Cholesky options. """
diff --git a/src/tensortools.jl b/src/tensortools.jl
index b0eaf41..9d0e0ae 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -195,7 +195,7 @@ end
 function rotate_eigenvectors_to_real!(evecs::AbstractMatrix, evals::AbstractVector)
   npairs = 0
   skip = false
-  for i = 1:length(evals)
+  for i in eachindex(evals)
     if skip 
       skip = false
       continue
diff --git a/src/utils.jl b/src/utils.jl
index d02c03e..4a5f816 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -3,7 +3,7 @@ module Utils
 using Printf
 using ..ElemCo.AbstractEC
 
-export print_time, draw_line, print_info
+export print_time, draw_line, print_info, kwarg_provided_in_macro
 
 """ 
     print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
@@ -38,4 +38,26 @@ function print_info(info::AbstractString)
   println(info)
   draw_line()
 end
+
+"""
+    kwarg_provided_in_macro(kwargs, key::Symbol)
+
+  Check whether `key` is in `kwargs`. 
+
+  This is used in macros to check whether a keyword argument is passed.
+  The keyword argument in question `key` is passed as a symbol, e.g. `:thr`.
+  `kwargs` is the keyword argument list passed to the macro.
+"""
+function kwarg_provided_in_macro(kwargs, key::Symbol)
+  for kwarg in kwargs
+    if typeof(kwarg) != Expr || kwarg.head != :(=)
+      error("Not a keyword argument!")
+    end
+    if kwarg.args[1] == key
+      return true
+    end
+  end
+  return false
+end
+
 end #module
\ No newline at end of file
diff --git a/test/df_hf.jl b/test/df_hf.jl
index 6fd86a9..1cfc52b 100644
--- a/test/df_hf.jl
+++ b/test/df_hf.jl
@@ -25,11 +25,11 @@ basis = Dict("ao"=>"cc-pVDZ",
 EC = ECInfo(ms=MSys(xyz,basis))
 
 setup!(EC)
-
-ϵ,cMO = dfhf(EC,direct=true)
-
+EC.options.scf.direct=true
+dfhf(EC)
 fcidump = "DF_HF_TEST.FCIDUMP"
-dfdump(EC,cMO,fcidump)
+EC.options.int.fcidump=fcidump
+dfdump(EC)
 
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EHF-EHF_test) < epsilon
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index 8e631cb..9fdd743 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -23,7 +23,9 @@ catch
   #using .BOHF
 end
 #setup(EC; fcidump)
-EBOHF, ϵ,CMOl,CMOr = bohf(EC)
+EBOHF = bohf(EC)
+CMOr = load(EC, EC.options.scf.save)
+CMOl = load(EC, EC.options.scf.save*EC.options.scf.left)
 transform_fcidump(EC.fd, CMOl, CMOr)
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")
 @test abs(EBOHF-EHF) < epsilon
diff --git a/test/runtests.jl b/test/runtests.jl
index 394421c..0cbdf82 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -20,6 +20,11 @@ end
 include("h2o.jl")
 include("h2o_st1.jl")
 include("h2o_cation.jl")
+
+end
+
+@testset verbose = true "DF Calculations" begin
+
 include("df_hf.jl")
 include("df_mcscf.jl")
 

From 995d9a80259bcfdbd962d9a67f15ac918ada73f2 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 6 Sep 2023 16:44:03 +0200
Subject: [PATCH 114/213] add unit tests and fix orbsym handling for many
 orbitals and ranges in IRREPS > 1

---
 src/ecinfos.jl     |  7 +++++--
 test/runtests.jl   |  6 ++++++
 test/unit_tests.jl | 16 ++++++++++++++++
 3 files changed, 27 insertions(+), 2 deletions(-)
 create mode 100644 test/unit_tests.jl

diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 3a06fda..9eedb23 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -244,7 +244,7 @@ function parse_orbstring(orbs::String; orbsym = Vector{Int}())
   orbs1 = replace(orbs,"-"=>":")
   orbs1 = replace(orbs1,"+"=>";")
   orbs1 = replace(orbs1," "=>"")
-  if prod(orbsym) > 1 && occursin(".",orbs1)
+  if maximum(orbsym) > 1 && occursin(".",orbs1)
     @assert(issorted(orbsym),"Orbital symmetries are not sorted. Specify occa and occb without symmetry.")
     symoffset = zeros(Int,maximum(orbsym))
     symlist = zeros(Int,maximum(orbsym))
@@ -260,13 +260,16 @@ function parse_orbstring(orbs::String; orbsym = Vector{Int}())
   else
     symoffset = zeros(Int,1)
   end
-  # println(orbs1)
   occursin(r"^[0-9:;.]+$",orbs1) || error("Use only `0123456789:;+-.` characters in the orbstring: $orbs")
   if first(orbs1) == ':'
     orbs1 = "1"*orbs1
   end
   orblist=Vector{Int}()
   for range in filter(!isempty,split(orbs1,';'))
+    if first(range) == ':'
+      sym = filter(!isempty,split(range[2:end],'.'))[2]
+      range = "1."*sym*range
+    end
     firstlast = filter(!isempty,split(range,':'))
     if length(firstlast) == 1
       # add the orbital
diff --git a/test/runtests.jl b/test/runtests.jl
index 394421c..89dffb9 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -24,3 +24,9 @@ include("df_hf.jl")
 include("df_mcscf.jl")
 
 end
+
+@testset verbose = true "Unit tests" begin
+
+include("unit_tests.jl")
+
+end
diff --git a/test/unit_tests.jl b/test/unit_tests.jl
new file mode 100644
index 0000000..81ee113
--- /dev/null
+++ b/test/unit_tests.jl
@@ -0,0 +1,16 @@
+@testset "parse_orbstring" begin
+
+orbs = "-3.1+-2.2+1.3"
+orbsym = [1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+ 1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,2,
+ 2,2,2,2,2,2,2,2,2,2,2,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,3,
+ 3,3,3,3,3,3,3,3,3,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4,4]
+orbs_ref = [1,2,3,53,54,82]
+@test parse_orbstring(orbs;orbsym) == orbs_ref
+
+orbs = "-5+7-9"
+orbsym = [1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+ 1,1,1,1,1,1,1]
+orbs_ref = [1,2,3,4,5,7,8,9]
+@test parse_orbstring(orbs;orbsym) == orbs_ref
+end

From 1b56c4cf8a34762cea1d3d7898cec657c52f2614 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 7 Sep 2023 18:34:47 +0200
Subject: [PATCH 115/213] corrected M2ab for equivalency with respect to Det A
 and Det B. M2a and M2b need still to be corrected

---
 src/cc.jl | 19 ++++++++++++++-----
 1 file changed, 14 insertions(+), 5 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 4035912..021805f 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1739,34 +1739,43 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
   if length(T1a) > 0
     @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
     @tensoropt T2ta[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
+    @tensoropt T2tb[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
     @tensoropt T2tab[a,b,i,j] := T2ab[a,b,i,j] + T1a[a,i] * T1b[b,j]
     if !isempty(occcorea) && !isempty(occcoreb)
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
+      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] += T2ab[norba,morbb,occcorea,norbb][i] * T1[virtualsa,occcorea][a,j]
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
-      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2a[norba,virtualsa,occcorea,morba][a,j] * T1b[morbb,occcoreb][i]
+      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1b[morbb,occcoreb][j]
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
+      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T1b[virtualsa,norbb][a]
 
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsb,occcoreb][b,i]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] -= T2ab[virtualsa,morbb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
-      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[virtualsa,norba,morba,occcorea][b,i] * T1b[virtualsb,norbb][a]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2tab[virtualsa,virtualsb,morba,norbb][a,b] * T1b[morbb,occcoreb][i] 
 
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsb,occcoreb][b,j]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsa,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsb,occcoreb][b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][b,a,j,i] += T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a] * T1[virtualsb,occcoreb][b,j]
 
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a] * T1[virtualsb,occcoreb][b,j]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i] * T1[virtualsb,occcoreb][b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsb,occcoreb][b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][b,a,j,i] += T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i] * T1[virtualsa,occcorea][b,j]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2a[norba,virtualsa,morba,occcorea][b,j] * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T1a[norba,occcorea][j] * T1a[virtualsa,morba][b]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][b,i] * T1a[norba,occcorea][j] * T1b[virtualsb,norbb][a]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T1a[virtualsa,morba][b] * T1b[morbb,occcoreb][i]
       @tensoropt M2[norba,morbb,morba,occcoreb][i] += T1a[norba,occcorea][i]
+      @tensoropt M2[norba,morbb,occcorea,norbb][i] += T1b[morbb,occcoreb][i]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T2tab[virtualsa,virtualsb,morba,norbb][a,b]
       @tensoropt M2[norba,morbb,occcorea,occcoreb][i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i]
       @tensoropt M2[norba,virtualsb,morba,occcoreb][a,i] += T2ta[norba,virtualsa,occcorea,morba][a,i]
+      @tensoropt M2[virtualsa,morbb,occcorea,norbb][a,i] += T2tb[morbb,virtualsb,occcoreb,norbb][a,i]
       @tensoropt M2[virtualsa,morbb,morba,occcoreb][a,i] += T2tab[norba,virtualsb,occcorea,norbb][a,i]
+      @tensoropt M2[norba,virtualsb,occcorea,norbb][a,i] += T2tab[virtualsa,morbb,morba,occcoreb][a,i]
     end
     @tensoropt M2[norba,virtualsb,morba,norbb][a] -= T1a[virtualsa,morba][a]
+    @tensoropt M2[virtualsa,morbb,morba,norbb][a] -= T1b[virtualsb,norbb][a]
     @tensoropt M2[virtualsa,virtualsb,morba,norbb][a,b] -= T2tab[virtualsa,virtualsb,morba,norbb][b,a]
   end
   if !isempty(occcorea) && !isempty(occcoreb)

From 315c71fcfbe42be0f87bcf615959cc432339394d Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 8 Sep 2023 10:50:19 +0200
Subject: [PATCH 116/213] Store amplitudes on files instead of returning

---
 src/ElemCo.jl    |  53 ++++-------
 src/cc.jl        | 241 ++++++++++++++++++++++++++++++-----------------
 src/ecinfos.jl   |  17 +++-
 src/ecmethods.jl |  71 +++++++++++++-
 src/utils.jl     |  11 ++-
 5 files changed, 267 insertions(+), 126 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 8629c3a..b90208b 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -336,12 +336,12 @@ function calc_fock_matrix(EC::ECInfo, closed_shell)
   else
     fock = gen_fock(EC, :α)
     eps = diag(fock)
-    println("Occupied \alpha orbital energies: ", eps[EC.space['o']])
+    println("Occupied α orbital energies: ", eps[EC.space['o']])
     save(EC, "f_mm", fock)
     save(EC, "e_m", eps)
     fock = gen_fock(EC, :β)
     eps = diag(fock)
-    println("Occupied \beta orbital energies: ", eps[EC.space['O']])
+    println("Occupied β orbital energies: ", eps[EC.space['O']])
     save(EC,"f_MM", fock)
     save(EC,"e_M", eps)
   end
@@ -403,9 +403,9 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     # at the moment we always calculate MP2 first
     # calculate MP2
     if closed_shell_method
-      EMp2, T2 = calc_MP2(EC)
+      EMp2 = calc_MP2(EC)
     else
-      EMp2, T2a, T2b, T2ab = calc_UMP2(EC)
+      EMp2 = calc_UMP2(EC)
     end
     println(add2name*"MP2 correlation energy: ",EMp2)
     println(add2name*"MP2 total energy: ",EMp2+EHF)
@@ -422,58 +422,45 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
       error("no quadruples implemented yet...")
     end
 
+    ecmethod_save = ecmethod
+    if ecmethod.exclevel[3] == :full || ecmethod.exclevel[3] == :pertiter
+      ecmethod = ECMethod("CCSD")
+    end     
     if closed_shell_method
-      if ecmethod.exclevel[1] == :full
-        T1 = zeros(size(SP['v'],1),size(SP['o'],1))
-      else
-        T1 = zeros(0)
-      end
-      ECC, T1, T2 = calc_cc(EC, T1, T2, dc)
+      ECC = calc_cc(EC, ecmethod)
     else
-      if ecmethod.exclevel[1] == :full
-        T1a = zeros(size(SP['v'],1),size(SP['o'],1))
-        T1b = zeros(size(SP['V'],1),size(SP['O'],1))
-        if(!EC.options.cc.use_kext)
-          error("open-shell CCSD only implemented with kext")
-        end
-      else
-        T1a = zeros(0)
-        T1b = zeros(0)
-      end
-      ECC, T1a, T1b, T2a, T2b, T2ab = calc_cc(EC,T1a,T1b,T2a,T2b,T2ab,dc)
+      ECC = calc_ucc(EC, ecmethod)
     end
 
+    main_name = method_name(ecmethod)
+    println("$main_name correlation energy: ",ECC)
+    println("$main_name total energy: ",ECC+EHF)
+
+    ecmethod = ecmethod_save # restore
     if closed_shell_method
-      main_name = method_name(T1,dc)
       if ecmethod.exclevel[3] != :none
         do_full_t3 = (ecmethod.exclevel[3] == :full || ecmethod.exclevel[3] == :pertiter)
         save_pert_t3 = do_full_t3 && EC.options.cc.calc_t3_for_decomposition
-        ET3, ET3b = calc_pertT(EC, T1, T2; save_t3 = save_pert_t3)
+        ET3, ET3b = calc_pertT(EC; save_t3 = save_pert_t3)
         println()
         println("$main_name[T] total energy: ",ECC+ET3b+EHF)
         println("$main_name(T) correlation energy: ",ECC+ET3)
         println("$main_name(T) total energy: ",ECC+ET3+EHF)
         if do_full_t3
           cc3 = (ecmethod.exclevel[3] == :pertiter)
-          ECC, T1, T2 = CoupledCluster.calc_ccsdt(EC, T1, T2, EC.options.cc.calc_t3_for_decomposition, cc3)
-          if cc3
-            main_name = "CC3"
-          else
-            main_name = "DC-CCSDT"
-          end
+          ECC = CoupledCluster.calc_ccsdt(EC, EC.options.cc.calc_t3_for_decomposition, cc3)
+          main_name = method_name(ecmethod)
           println("$main_name correlation energy: ",ECC)
           println("$main_name total energy: ",ECC+EHF)
         end 
       end
-    else
-      main_name = method_name(T1a,dc)
     end
+    println()
     flush(stdout)
 
-    println(add2name*"$main_name correlation energy: ",ECC)
-    println(add2name*"$main_name total energy: ",ECC+EHF)
     t1 = print_time(EC, t1,"CC",1)
     delete_temporary_files(EC)
+    draw_endline()
     if length(method_names) == 1
       if ecmethod.exclevel[3] != :none
         return EHF, EMp2, ECC, ET3
diff --git a/src/cc.jl b/src/cc.jl
index 465254c..066a905 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -14,12 +14,13 @@ using IterativeSolvers
 using Printf
 using ..ElemCo.Utils
 using ..ElemCo.ECInfos
+using ..ElemCo.ECMethods
 using ..ElemCo.TensorTools
 using ..ElemCo.FciDump
 using ..ElemCo.DIIS
 using ..ElemCo.DFCoupledCluster
 
-export calc_MP2, calc_UMP2, method_name, calc_cc, calc_pertT
+export calc_MP2, calc_UMP2, method_name_old, calc_cc, calc_ucc, calc_pertT
 
 include("cc_tests.jl")
 
@@ -108,6 +109,7 @@ function update_doubles(EC::ECInfo, R2; spincase::Symbol=:α, antisymmetrize=fal
   end
 end
 
+
 """
     calc_singles_energy(EC::ECInfo, T1; fock_only=false)
 
@@ -284,15 +286,6 @@ function calc_doubles_norm(T2a, T2b, T2ab)
   return NormT2
 end
 
-""" 
-    lenspace(EC::ECInfo, o1::Char, o2::Char)
-
-  Return lengths of two orbital spaces.
-"""
-function lenspace(EC::ECInfo, o1::Char, o2::Char)
-  return length(EC.space[o1]), length(EC.space[o2])
-end
-
 """ 
     calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char)
 
@@ -304,7 +297,7 @@ end
 function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char)
   t1 = time_ns()
   mixed = (o1 != o2)
-  no1, no2 = lenspace(EC,o1,o2)
+  no1, no2 = len_spaces(EC,o1*o2)
   # first make half-transformed integrals
   if EC.options.cc.calc_d_vvvv
     # <a\hat c|bd>
@@ -764,25 +757,33 @@ function pseudo_dressed_ints(EC::ECInfo, unrestricted=false)
 end
 
 """ 
-    calc_MP2(EC::ECInfo)
+    calc_MP2(EC::ECInfo, addsingles=true)
 
   Calculate closed-shell MP2 energy and amplitudes. 
-  Return (EMp2, T2) 
+  The amplitudes are stored in `T_vvoo` file.
+  If `addsingles`: singles are also calculated and stored in `T_vo` file.
+  Return EMp2 
 """
-function calc_MP2(EC::ECInfo)
+function calc_MP2(EC::ECInfo, addsingles=true)
   T2 = update_doubles(EC,ints2(EC,"vvoo"), use_shift=false)
   EMp2 = calc_doubles_energy(EC,T2)
-  ϵo, ϵv = orbital_energies(EC)
-  T1 = update_singles(load(EC,"f_mm")[EC.space['v'],EC.space['o']], ϵo, ϵv, 0.0)
-  EMp2 += calc_singles_energy(EC,T1,fock_only=true)
-  return EMp2, T2
+  save(EC, "T_vvoo", T2)
+  if addsingles
+    ϵo, ϵv = orbital_energies(EC)
+    T1 = update_singles(load(EC,"f_mm")[EC.space['v'],EC.space['o']], ϵo, ϵv, 0.0)
+    EMp2 += calc_singles_energy(EC,T1,fock_only=true)
+    save(EC, "T_vo", T1)
+  end
+  return EMp2
 end
 
 """ 
     calc_UMP2(EC::ECInfo, addsingles=true)
 
   Calculate unrestricted MP2 energy and amplitudes. 
-  Return (EMp2, T2a, T2b, T2ab)
+  The amplitudes are stored in `T_vvoo`, `T_VVOO`, and `T_vVoO` files.
+  If `addsingles`: singles are also calculated and stored in `T_vo` and `T_VO` files.
+  Return EMp2
 """
 function calc_UMP2(EC::ECInfo, addsingles=true)
   SP = EC.space
@@ -790,21 +791,55 @@ function calc_UMP2(EC::ECInfo, addsingles=true)
   T2b = update_doubles(EC,ints2(EC,"VVOO"), spincase=:β, antisymmetrize = true, use_shift=false)
   T2ab = update_doubles(EC,ints2(EC,"vVoO"), spincase=:αβ, use_shift=false)
   EMp2 = calc_doubles_energy(EC,T2a,T2b,T2ab)
+  save(EC, "T_vvoo", T2a)
+  save(EC, "T_VVOO", T2b)
+  save(EC, "T_vVoO", T2ab)
   if addsingles
     T1a = update_singles(EC,load(EC,"f_mm")[SP['v'],SP['o']], spincase=:α, use_shift=false)
     T1b = update_singles(EC,load(EC,"f_MM")[SP['V'],SP['O']], spincase=:β, use_shift=false)
     EMp2 += calc_singles_energy(EC, T1a, T1b, fock_only = true)
+    save(EC, "T_vo", T1a)
+    save(EC, "T_VO", T1b)
   end
-  return EMp2, T2a, T2b, T2ab
+  return EMp2
 end
 
+"""
+    read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...)
+
+  Read starting guess for excitation `level`.
+
+  The guess will be read from `T_vo`, `T_VO`, `T_vvoo` etc files.
+  If the file does not exist, the guess will be a zeroed-vector.
+"""
+function read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...)
+  if length(spins) == 0
+    spins = [:α for i in 1:level]
+  end
+  if length(spins) != level
+    error("number of spins does not match level")
+  end
+  spaces = ""
+  for spin in spins
+    spaces *= (spin == :α ? "v" : "V")
+  end
+  for spin in spins
+    spaces *= (spin == :α ? "o" : "O")
+  end
+  filename = "T_"*spaces
+  if file_exists(EC, filename)
+    return load(EC, filename)
+  else
+    return zeros(len_spaces(EC, spaces)...)
+  end
+end
 
 """
     method_name(T1, dc=false)
   
   Guess method name (CCSD/DCSD/CCD/DCD)
 """
-function method_name(T1, dc=false)
+function method_name_old(T1, dc=false)
   if dc
     name = "DC"
   else
@@ -1122,13 +1157,15 @@ function calc_ccsd_resid(EC::ECInfo, T1, T2, dc)
 end
 
 """
-    calc_pertT(EC::ECInfo, T1, T2; save_t3=false)
+    calc_pertT(EC::ECInfo; save_t3=false)
 
   Calculate (T) correction for closed-shell CCSD.
 
   Return ( (T)-energy, [T]-energy))
 """
-function calc_pertT(EC::ECInfo, T1, T2; save_t3=false)
+function calc_pertT(EC::ECInfo; save_t3=false)
+  T1 = load(EC,"T_vo")
+  T2 = load(EC,"T_vvoo")
   # <ab|ck>
   abck = ints2(EC,"vvvo")
   # <ia|jk>
@@ -1223,17 +1260,8 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     pseudo_dressed_ints(EC,true)
   end
 
-  if length(T1a) > 0
-    R1a = Float64[]
-  else
-    R1a = nothing
-  end
-  if length(T1b) > 0
-    R1b = Float64[]
-  else
-    R1b = nothing
-  end
-
+  R1a = Float64[]
+  R1b = Float64[]
 
   dfock = load(EC,"df_mm")
   dfockb = load(EC,"df_MM")
@@ -1593,45 +1621,53 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   return R1a, R1b, R2a, R2b, R2ab
 end
 
+
 """
-    calc_cc(EC::ECInfo, T1, T2, dc = false)
+    calc_cc(EC::ECInfo, method::ECMethod)
 
-Calculate closed-shell coupled cluster amplitudes.
+  Calculate closed-shell coupled cluster amplitudes.
 
-If length(T1) is 0 on input, no singles will be calculated.
-If dc: calculate distinguishable cluster.
+  Exact specification of the method is given by `method`.
 """
-function calc_cc(EC::ECInfo, T1, T2, dc = false)
-  print_info(method_name(T1,dc))
+function calc_cc(EC::ECInfo, method::ECMethod)
+  dc = (method.theory == "DC")
+  print_info(method_name(method))
+  highest_full_exc = max_full_exc(method)
+  Amps = Any[Float64[] for i in 1:highest_full_exc]
+  # starting guess
+  for (iex,ex) in enumerate(method.exclevel)
+    if ex == :full
+      Amps[iex] = read_starting_guess4amplitudes(EC, iex)
+    end
+  end
   diis = Diis(EC)
 
   println("Iter     SqNorm      Energy      DE          Res         Time")
   NormR1 = 0.0
   NormT1 = 0.0
   NormT2 = 0.0
-  R1 = Float64[]
   Eh = 0.0
   t0 = time_ns()
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
-    R1, R2 = calc_ccsd_resid(EC,T1,T2,dc)
-    t1 = print_time(EC,t1,"residual",2)
-    NormT2 = calc_doubles_norm(T2)
-    NormR2 = calc_doubles_norm(R2)
-    Eh = calc_hylleraas(EC,T1,T2,R1,R2)
-    T2 += update_doubles(EC,R2)
-    if length(T1) == 0
-      T2, = perform(diis,[T2],[R2])
+    Res = calc_ccsd_resid(EC, Amps..., dc)
+    t1 = print_time(EC, t1, "residual", 2)
+    NormT2 = calc_doubles_norm(Amps[2])
+    NormR2 = calc_doubles_norm(Res[2])
+    Eh = calc_hylleraas(EC, Amps..., Res...)
+    Amps[2] += update_doubles(EC, Res[2])
+    if length(Amps[1]) == 0
+      Amps = perform(diis, Amps, Res)
       En = 0.0
     else
-      NormT1 = calc_singles_norm(T1)
-      NormR1 = calc_singles_norm(R1)
-      T1 += update_singles(EC,R1)
-      T1,T2 = perform(diis,[T1,T2],[R1,R2])
-      En1 = calc_singles_energy(EC, T1)
+      NormT1 = calc_singles_norm(Amps[1])
+      NormR1 = calc_singles_norm(Res[1])
+      Amps[1] += update_singles(EC, Res[1])
+      Amps = perform(diis, Amps, Res)
+      En1 = calc_singles_energy(EC, Amps[1])
       En = En1
     end
-    En2 = calc_doubles_energy(EC,T2)
+    En2 = calc_doubles_energy(EC, Amps[2])
     En += En2
     ΔE = En - Eh  
     NormR = NormR1 + NormR2
@@ -1647,54 +1683,80 @@ function calc_cc(EC::ECInfo, T1, T2, dc = false)
   @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
   println()
   flush(stdout)
-
-  return Eh,T1,T2
+  save(EC, "T_vo", Amps[1])
+  save(EC, "T_vvoo", Amps[2])
+  return Eh
 end
 
 """
-    calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
+    calc_ucc(EC::ECInfo, method::ECMethod)
 
   Calculate unrestricted coupled cluster amplitudes.
 
-  If length(T1a) && length(T1b) are 0 on input, no singles will be calculated.
-  If dc: calculate distinguishable cluster.
-"""
-function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
-  print_info(method_name(T1a,dc))
+  Exact specification of the method is given by `method`.
+"""
+function calc_ucc(EC::ECInfo, method::ECMethod)
+  dc = (method.theory == "DC")
+  print_info(method_name(method))
+  highest_full_exc = max_full_exc(method)
+  namps = 0
+  for i = 1:highest_full_exc
+    namps += i + 1
+  end
+  Amps = Any[Float64[] for i in 1:namps]
+  if highest_full_exc != 2
+    error("UCC only implemented for doubles")
+  end
+  # offsets for Amps
+  α, β, αα, ββ, αβ = 1:5
+  singles = α:β
+  doubles = αα:αβ
+  # starting guess
+  if method.exclevel[1] == :full
+    Amps[α] = read_starting_guess4amplitudes(EC, 1, :α)
+    Amps[β] = read_starting_guess4amplitudes(EC, 1, :β)
+    if !EC.options.cc.use_kext
+      error("open-shell CCSD only implemented with kext")
+    end
+  end
+  if method.exclevel[2] == :full
+    Amps[αα] = read_starting_guess4amplitudes(EC, 2, :α, :α)
+    Amps[ββ] = read_starting_guess4amplitudes(EC, 2, :β, :β)
+    Amps[αβ] = read_starting_guess4amplitudes(EC, 2, :α, :β)
+  end
   diis = Diis(EC)
 
   println("Iter     SqNorm      Energy      DE          Res         Time")
   NormR1 = 0.0
   NormT1 = 0.0
   NormT2 = 0.0
-  R1a = Float64[]
-  R1b = Float64[]
-  nosing = (length(T1a) == 0) && (length(T1b) == 0)  
+  nosing = (method.exclevel[1] != :full)
   Eh = 0.0
   t0 = time_ns()
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
-    R1a, R1b, R2a, R2b, R2ab = calc_ccsd_resid(EC,T1a,T1b,T2a,T2b,T2ab,dc)
-    t1 = print_time(EC,t1,"residual",2)
-    NormT2 = calc_doubles_norm(T2a,T2b,T2ab)
-    NormR2 = calc_doubles_norm(R2a,R2b,R2ab)
-    Eh = calc_hylleraas(EC,T1a,T1b,T2a,T2b,T2ab,R1a,R1b,R2a,R2b,R2ab)
-    T2a += update_doubles(EC,R2a)
-    T2b += update_doubles(EC,R2b;spincase=:β)
-    T2ab += update_doubles(EC,R2ab;spincase=:αβ)
+    Res = calc_ccsd_resid(EC, Amps..., dc)
+    t1 = print_time(EC, t1, "residual", 2)
+    NormT2 = calc_doubles_norm(Amps[doubles]...)
+    NormR2 = calc_doubles_norm(Res[doubles]...) 
+    Eh = calc_hylleraas(EC, Amps..., Res...)
+    Amps[αα] += update_doubles(EC, Res[αα])
+    Amps[ββ] += update_doubles(EC, Res[ββ]; spincase=:β)
+    Amps[αβ] += update_doubles(EC, Res[αβ]; spincase=:αβ)
+    # TODO: scale \alpha\beta residual by 2 for DIIS
     if nosing
-      T2a,T2b,T2ab = perform(diis,[T2a,T2b,T2ab],[R2a,R2b,2.0*R2ab])
+      Amps = perform(diis,Amps,Res)
       En = 0.0
     else
-      NormT1 = calc_singles_norm(T1a, T1b)
-      NormR1 = calc_singles_norm(R1a, R1b)
-      T1a += update_singles(EC,R1a;spincase=:α)
-      T1b += update_singles(EC,R1b;spincase=:β)
-      T1a,T1b,T2a,T2b,T2ab = perform(diis,[T1a,T1b,T2a,T2b,T2ab],[R1a,R1b,R2a,R2b,2.0*R2ab])
-      En1 = calc_singles_energy(EC, T1a, T1b)
+      NormT1 = calc_singles_norm(Amps[singles]...)
+      NormR1 = calc_singles_norm(Res[singles]...)
+      Amps[α] += update_singles(EC, Res[α]; spincase=:α)
+      Amps[β] += update_singles(EC, Res[β]; spincase=:β)
+      Amps = perform(diis, Amps, Res)
+      En1 = calc_singles_energy(EC, Amps[singles]...)
       En = En1
     end
-    En2 = calc_doubles_energy(EC,T2a,T2b,T2ab)
+    En2 = calc_doubles_energy(EC, Amps[doubles]...)
     En += En2
     ΔE = En - Eh  
     NormR = NormR1 + NormR2
@@ -1710,24 +1772,31 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
   @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
   println()
   flush(stdout)
-  return Eh, T1a, T1b, T2a, T2b, T2ab
+  save(EC, "T_vo", Amps[1])
+  save(EC, "T_VO", Amps[2])
+  save(EC, "T_vvoo", Amps[αα])
+  save(EC, "T_VVOO", Amps[ββ])
+  save(EC, "T_vVoO", Amps[αβ])
+  return Eh
 end
 
 """ 
-    calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
+    calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
 
   Calculate decomposed closed-shell DC-CCSDT amplitudes.
 
   If `useT3`: (T) amplitudes from a preceding calculations will be used as starting guess.
   If cc3: calculate CC3 amplitudes.
 """
-function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
+function calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
   if cc3
     print_info("CC3")
   else
     print_info("DC-CCSDT")
   end
   calc_integrals_decomposition(EC)
+  T1 = read_starting_guess4amplitudes(EC, 1)
+  T2 = read_starting_guess4amplitudes(EC, 2)
   if useT3
     calc_triples_decomposition(EC)
   else
@@ -1788,7 +1857,7 @@ function calc_ccsdt(EC::ECInfo, T1, T2, useT3 = false, cc3 = false)
   println()
   flush(stdout)
   
-  return Eh,T1,T2
+  return Eh
 end
 
 """
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index e0aa3a5..66f2016 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -7,7 +7,7 @@ using ..ElemCo.FciDump
 using ..ElemCo.MSystem
 
 export ECInfo, setup!, set_options!, parse_orbstring, get_occvirt
-export n_occ_orbs, n_occb_orbs, n_orbs, n_virt_orbs, n_virtb_orbs
+export n_occ_orbs, n_occb_orbs, n_orbs, n_virt_orbs, n_virtb_orbs, len_spaces
 export file_exists, add_file, delete_temporary_files
 export isalphaspin, space4spin
 
@@ -151,6 +151,21 @@ function n_virtb_orbs(EC::ECInfo)
   return length(EC.space['V'])
 end
 
+"""
+    len_spaces(EC::ECInfo, spaces::String)
+
+  Return lengths of `spaces` (e.g., "vo" for occupied and virtual orbitals).
+"""
+function len_spaces(EC::ECInfo, spaces::String)
+  return [length(EC.space[sp]) for sp in spaces]
+end
+
+"""
+    len_spaces(EC::ECInfo, spaces::String)
+
+  Return a tuple of lengths of `spaces` (e.g., "ov" for occupied and virtual orbitals).
+"""
+
 """ 
     set_options!(opt; kwargs...)
 
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index 38040e9..38d5efb 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -2,12 +2,17 @@
 module ECMethods
 using DocStringExtensions
 
-export ECMethod
+export ECMethod, method_name, max_full_exc
+
 
 const ExcLevels = "SDTQP"
 
 """
+    ECMethod
+
 Description of the electron-correlation method
+
+$(FIELDS)
 """
 struct ECMethod
   """unrestricted calculation."""
@@ -17,6 +22,8 @@ struct ECMethod
   """ excitation level for each class (exclevel[1] for singles etc.).
       Possible values: :none, :full, :pert, :pertiter. """
   exclevel::Array{Symbol,1}
+  """ perturbation theory level (relevant for MP methods)."""
+  pertlevel::Int
   """
       ECMethod(mname::AbstractString)" 
 
@@ -29,6 +36,7 @@ struct ECMethod
     unrestricted = false
     theory = ""
     exclevel = [:none for i in 1:length(ExcLevels)]
+    pertlevel = 0
     ipos = 1
     if uppercase(mname[ipos:ipos+2]) == "EOM"
       error("EOM methods not implemented!")
@@ -69,13 +77,18 @@ struct ECMethod
         # perturbation theory
         level = parse(Int,char)
         if pure_PT
+          pertlevel = level
+          # 2n+1 rule for perturbation theory
+          level_exc = level ÷ 2 + 1
           lower_level = :pert
-          exclevel[level] = :pert
+          exclevel[level_exc] = :pert
         else
+          # for CCn methods n = excitation level
+          level_exc = level
           lower_level = :full
-          exclevel[level] = :pertiter
+          exclevel[level_exc] = :pertiter
         end
-        for i in 1:level-1
+        for i in 1:level_exc-1
           if exclevel[i] == :none
             exclevel[i] = lower_level
           end
@@ -94,11 +107,59 @@ struct ECMethod
         end
       end
     end
-    new(unrestricted,theory,exclevel)
+    new(unrestricted,theory,exclevel,pertlevel)
   end
 end
 
+"""
+    method_name(method::ECMethod, main::Bool = true)
+
+  Return string representation of `method`.
+  If `main` is true, return only the main part of the name, i.e., without
+  perturbative corrections.
+"""
+function method_name(method::ECMethod, main::Bool = true)
+  name = ""
+  if method.unrestricted
+    name *= "U"
+  end
+  name *= method.theory
+  if method.theory == "MP"
+    name *= string(method.pertlevel)
+  else
+    level_str = ""
+    for (i,ex) in enumerate(ExcLevels)
+      if method.exclevel[i] == :pert
+        if !main
+          level_str *= "($ex)"
+        end
+      elseif method.exclevel[i] == :full
+        level_str *= ex
+      elseif method.exclevel[i] == :none
+        continue
+      elseif method.exclevel[i] == :pertiter
+        level_str = string(i)
+      else
+        error("Excitation level not recognized!")
+      end
+    end
+    name *= level_str
+  end
+  return name
+end
 
+"""
+    max_full_exc(method::ECMethod)
 
+  Return the highest full excitation level of the `method`.
+"""
+function max_full_exc(method::ECMethod)
+  for (i,ex) in enumerate(reverse(method.exclevel))
+    if ex == :full
+      return length(method.exclevel)-i+1
+    end
+  end
+  return 0
+end
 
 end #module
\ No newline at end of file
diff --git a/src/utils.jl b/src/utils.jl
index 4a5f816..6693d68 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -3,7 +3,7 @@ module Utils
 using Printf
 using ..ElemCo.AbstractEC
 
-export print_time, draw_line, print_info, kwarg_provided_in_macro
+export print_time, draw_line, print_info, draw_endline, kwarg_provided_in_macro
 
 """ 
     print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
@@ -39,6 +39,15 @@ function print_info(info::AbstractString)
   draw_line()
 end
 
+"""
+    draw_endline()
+
+  Print a line of 🙨.
+"""
+function draw_endline(n=60)
+  println(repeat("🙨", n))
+end
+
 """
     kwarg_provided_in_macro(kwargs, key::Symbol)
 

From bde46620bebda365b7e61e1883976c2daf38e515 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Fri, 8 Sep 2023 11:36:40 +0200
Subject: [PATCH 117/213] fixed M2b

---
 src/cc.jl | 28 ++++++++++++++--------------
 1 file changed, 14 insertions(+), 14 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 021805f..df66af7 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1697,23 +1697,23 @@ function calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab,activeorbs)
 
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T1[virtualsa,occcorea][a,i]
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,j] * T1b[morbb,occcoreb][i]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,j] * T1a[morbb,occcoreb][i]
 
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
-    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
-
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
 
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]

From 4e49ef09f5ee1965941a671245c2f63e7dd133af Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Fri, 8 Sep 2023 11:58:51 +0200
Subject: [PATCH 118/213] fix a term in M2ab

---
 src/cc.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index df66af7..b6d9d43 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1757,7 +1757,7 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
       @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2tab[virtualsa,virtualsb,morba,norbb][a,b] * T1b[morbb,occcoreb][i] 
 
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsb,occcoreb][b,j]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][b,a,j,i] += T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a] * T1[virtualsb,occcoreb][b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][b,a,j,i] += T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a] * T1[virtualsa,occcorea][b,j]
 
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsb,occcoreb][b,j]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][b,a,j,i] += T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i] * T1[virtualsa,occcorea][b,j]

From 9256b76c11e37d108bce061a792a8cc71ce7930d Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Fri, 8 Sep 2023 12:24:53 +0200
Subject: [PATCH 119/213] fixed error in M2ab

---
 src/cc.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index b6d9d43..944dd6d 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1747,7 +1747,7 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
       @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1b[morbb,occcoreb][j]
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
-      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T1b[virtualsa,norbb][a]
+      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T1b[virtualsb,norbb][a]
 
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsb,occcoreb][b,i]
       @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] -= T2ab[virtualsa,morbb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]

From 185bbe26316b5a91aab15b8faeb916697a098755 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Fri, 8 Sep 2023 15:08:58 +0200
Subject: [PATCH 120/213] updated comment

---
 src/cc.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index 944dd6d..8dc3ecd 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1560,7 +1560,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   end
 
   if( uppercase(EC.currentMethod[1:2]) == "TD" || uppercase(EC.currentMethod[1:2]) == "FR" )
-    # TD-CC assumes open-shell singlet reference morba and norbb occupied
+    # TD-CC assumes open-shell singlet reference morba and norbb occupied in Φ^A and morbb and norba in Φ^B.
     @assert length(setdiff(SP['o'],SP['O'])) == 1 && length(setdiff(SP['O'],SP['o'])) == 1 "TD-CCSD needs two open-shell alpha beta orbitals"
     morba, norbb, morbb, norba = active_orbitals(EC)
     if uppercase(EC.currentMethod[1:2]) == "TD"

From fa869b223e473e674b42594586b5b01f68228a01 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 8 Sep 2023 16:11:24 +0200
Subject: [PATCH 121/213] Add possibility to weight different components of
 residual in DIIS

---
 src/ElemCo.jl |  2 +-
 src/cc.jl     |  3 +--
 src/diis.jl   | 39 +++++++++++++++++++++++++++++++++++----
 3 files changed, 37 insertions(+), 7 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index b90208b..926e0b7 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -423,7 +423,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     end
 
     ecmethod_save = ecmethod
-    if ecmethod.exclevel[3] == :full || ecmethod.exclevel[3] == :pertiter
+    if ecmethod.exclevel[3] in [:full, :pertiter]
       ecmethod = ECMethod("CCSD")
     end     
     if closed_shell_method
diff --git a/src/cc.jl b/src/cc.jl
index 066a905..9bf7dff 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1724,7 +1724,7 @@ function calc_ucc(EC::ECInfo, method::ECMethod)
     Amps[ββ] = read_starting_guess4amplitudes(EC, 2, :β, :β)
     Amps[αβ] = read_starting_guess4amplitudes(EC, 2, :α, :β)
   end
-  diis = Diis(EC)
+  diis = Diis(EC, [1.0, 1.0, 1.0, 1.0, 4.0])
 
   println("Iter     SqNorm      Energy      DE          Res         Time")
   NormR1 = 0.0
@@ -1743,7 +1743,6 @@ function calc_ucc(EC::ECInfo, method::ECMethod)
     Amps[αα] += update_doubles(EC, Res[αα])
     Amps[ββ] += update_doubles(EC, Res[ββ]; spincase=:β)
     Amps[αβ] += update_doubles(EC, Res[αβ]; spincase=:αβ)
-    # TODO: scale \alpha\beta residual by 2 for DIIS
     if nosing
       Amps = perform(diis,Amps,Res)
       En = 0.0
diff --git a/src/diis.jl b/src/diis.jl
index d047ecc..e67ef96 100644
--- a/src/diis.jl
+++ b/src/diis.jl
@@ -13,21 +13,35 @@ export Diis, perform
   DIIS object
 """
 mutable struct Diis
+  """ maximum number of DIIS vectors """
   maxdiis::Int
+  """ threshold for residual norm to start DIIS """
   resthr::Float64
+  """ files for DIIS vectors """
   ampfiles::Array{String}
+  """ files for DIIS residuals """
   resfiles::Array{String}
+  """ square weights for DIIS residuals components """
+  weights::Array{Float64}
+  """ next vector to be replaced """
   next::Int
+  """ number of DIIS vectors """
   nDim::Int
+  """ B matrix """
   bmat::Array{Float64}
-  function Diis(EC::ECInfo; maxdiis::Int = EC.options.diis.maxdiis, resthr::Float64 = EC.options.diis.resthr)
+  """
+    Diis(EC::ECInfo, weights = Float64[]; maxdiis::Int = EC.options.diis.maxdiis, resthr::Float64 = EC.options.diis.resthr)
+  
+  Create DIIS object. `weights` is an array of square weights for DIIS residuals components.
+  """
+  function Diis(EC::ECInfo, weights = Float64[]; maxdiis::Int = EC.options.diis.maxdiis, resthr::Float64 = EC.options.diis.resthr)
     ampfiles = [ joinpath(EC.scr, "amp"*string(i)*EC.ext) for i in 1:maxdiis ]
     resfiles = [ joinpath(EC.scr, "res"*string(i)*EC.ext) for i in 1:maxdiis ]
     for i in 1:maxdiis
       add_file(EC, "amp"*string(i), "tmp", overwrite=true)
       add_file(EC, "res"*string(i), "tmp", overwrite=true)
     end
-    new(maxdiis,resthr,ampfiles,resfiles,1,0,zeros(maxdiis+1,maxdiis+1))
+    new(maxdiis,resthr,ampfiles,resfiles,weights,1,0,zeros(maxdiis+1,maxdiis+1))
   end
 end
 
@@ -89,6 +103,23 @@ function combine(diis::Diis, vecfiles, coeffs)
   return outvecs
 end
 
+"""
+    weighted_dot(diis::Diis, vecs1, vecs2)
+
+  Compute weighted (with diis.weights) dot product of vectors.
+"""
+function weighted_dot(diis::Diis, vecs1, vecs2)
+  if length(diis.weights) == 0
+    return vecs1 ⋅ vecs2
+  end
+  @assert length(vecs1) == length(diis.weights)
+  dot = 0.0
+  for i in eachindex(vecs1)
+    dot += diis.weights[i] * (vecs1[i] ⋅ vecs2[i])
+  end
+  return dot
+end
+
 """
     perform(diis::Diis, Amps, Res)
 
@@ -102,12 +133,12 @@ function perform(diis::Diis, Amps, Res)
   nDim = diis.nDim
   saveamps(diis,Amps,ithis)
   saveres(diis,Res,ithis)
-  thisResDot = Res ⋅ Res
+  thisResDot = weighted_dot(diis, Res, Res)
   # update B matrix
   for i in 1:nDim
     if i != ithis
       resi = loadres(diis,i)
-      dot = Res ⋅ resi
+      dot = weighted_dot(diis, Res, resi)
       diis.bmat[i,ithis] = dot
       diis.bmat[ithis,i] = dot
     else

From 07fa195e56d8cd732e4c0b535a496cd1a5aaddea Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Fri, 8 Sep 2023 22:02:09 +0200
Subject: [PATCH 122/213] Store W in file instead of returning

---
 src/ElemCo.jl | 32 +++++++++++++++++++-------------
 src/cc.jl     | 12 ++----------
 2 files changed, 21 insertions(+), 23 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 00918b1..45a5eb5 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -32,6 +32,7 @@ catch
   println("MKL package not found, using OpenBLAS.")
 end
 using LinearAlgebra
+using Printf
 #BLAS.set_num_threads(1)
 using ArgParse
 using .Utils
@@ -275,7 +276,7 @@ end
 
 function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", occa="-", occb="-", use_kext::Bool=true)
   EC = ECInfo()
-  fcidump = joinpath(@__DIR__,"..","test",dumpfile)
+  fcidump = joinpath(dumpfile)
   EC.options.cc.maxit = 100
   EC.options.cc.thr = 1.e-12
   EC.options.cc.use_kext = use_kext
@@ -283,8 +284,7 @@ function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", occa="-", oc
   EC.options.cc.calc_d_vvvo = !use_kext
   EC.options.cc.calc_d_vovv = !use_kext
   EC.options.cc.calc_d_vvoo = !use_kext
-  EHF, EMP2, ECCSD = ECdriver(EC,method; fcidump, occa, occb)
-  return ECCSD
+  EHF, EMP2, ECC, W = ECdriver(EC,method; fcidump, occa, occb)
 end
 
 """
@@ -444,17 +444,23 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
 
     if ecmethod.theory[1:2] == "FR"
       add2name = "FR-"*add2name
-    elseif ecmethod.theory[1:2] == "TD"
-      add2name = "TD-"*add2name
     end
-    println(add2name*"$main_name correlation energy: ",ECC)
-    println(add2name*"$main_name total energy: ",ECC+EHF)
-    t1 = print_time(EC, t1,"CC",1)
-    if length(method_names) == 1
-      if ecmethod.exclevel[3] != NoExc
-        return EHF, EMp2, ECC, ET3
-      else
-        return EHF, EMp2, ECC
+    if ecmethod.theory[1:2] == "TD"
+      add2name = "TD-"*add2name
+      W = load(EC,"td_ccsd_W")[1]
+      @printf "%26s %16.12f \n" add2name*"$main_name singlet energy:" EHF+ECC+W
+      @printf "%26s %16.12f \n" add2name*"$main_name triplet energy:" EHF+ECC-W
+      return EHF, EMp2, ECC, W
+    else
+      println(add2name*"$main_name correlation energy: ",ECC)
+      println(add2name*"$main_name total energy: ",ECC+EHF)
+      t1 = print_time(EC, t1,"CC",1)
+      if length(method_names) == 1
+        if ecmethod.exclevel[3] != NoExc
+          return EHF, EMp2, ECC, ET3
+        else
+          return EHF, EMp2, ECC
+        end
       end
     end
   end
diff --git a/src/cc.jl b/src/cc.jl
index 8dc3ecd..3a8856e 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1591,7 +1591,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       end
       M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
       @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
-      return R1a, R1b, R2a, R2b, R2ab, W
+      save(EC,"td_ccsd_W",[W])
     elseif( uppercase(EC.currentMethod[1:2]) == "FR" )
       R2ab[norba,morbb,morba,norbb] = 0
     end
@@ -1871,11 +1871,7 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
   t0 = time_ns()
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
-    if uppercase(EC.currentMethod[1:2]) == "TD"
-      R1a, R1b, R2a, R2b, R2ab, W = calc_ccsd_resid(EC,T1a,T1b,T2a,T2b,T2ab,dc)
-    else
-      R1a, R1b, R2a, R2b, R2ab = calc_ccsd_resid(EC,T1a,T1b,T2a,T2b,T2ab,dc)
-    end
+    R1a, R1b, R2a, R2b, R2ab = calc_ccsd_resid(EC,T1a,T1b,T2a,T2b,T2ab,dc)
     t1 = print_time(EC,t1,"residual",2)
     NormT2 = calc_doubles_norm(T2a,T2b,T2ab)
     NormR2 = calc_doubles_norm(R2a,R2b,R2ab)
@@ -1914,10 +1910,6 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
     @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
     flush(stdout)
     if NormR < EC.options.cc.thr
-      if( uppercase(EC.currentMethod[1:2]) == "TD" )
-        @printf "%26s %12.8f \n" "Open-shell singlet energy:" Eh+W
-        @printf "%26s %12.8f \n" "Ms = 0 triplet energy:" Eh-W
-      end
       break
     end
   end

From 69ef1c78da5a06e000596025ea905ee70dd26c5a Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Fri, 8 Sep 2023 22:03:06 +0200
Subject: [PATCH 123/213] add td-cc test

---
 test/runtests.jl |  1 +
 test/td_cc.jl    | 11 +++++++++++
 2 files changed, 12 insertions(+)
 create mode 100644 test/td_cc.jl

diff --git a/test/runtests.jl b/test/runtests.jl
index 3108231..261f3f5 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -21,5 +21,6 @@ include("h2o.jl")
 include("h2o_st1.jl")
 include("h2o_cation.jl")
 include("df_hf.jl")
+include("td_cc.jl")
 
 end
diff --git a/test/td_cc.jl b/test/td_cc.jl
new file mode 100644
index 0000000..003178f
--- /dev/null
+++ b/test/td_cc.jl
@@ -0,0 +1,11 @@
+@testset "Two-Determinant CCSD" begin
+epsilon    =   1.e-6
+td_ccsd_ref = -39.04463284087801
+
+fcidump = joinpath(@__DIR__,"CH2.3B1.DZP.ROHF.FCIDUMP")
+
+EC = ECInfo()
+EHF, EMP2, ECC, W = ECdriver(EC, "td-ccsd"; fcidump,occa="-2.1+1.3",occb="1.1+1.2+1.3")
+@test abs(ECC+EHF-W-td_ccsd_ref) < epsilon
+
+end
\ No newline at end of file

From 9367e17caa32c3c59f2bfabc3d4e61033dd95584 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Sun, 10 Sep 2023 15:37:38 +0200
Subject: [PATCH 124/213] Combine calc_cc and calc_ucc driver routines

---
 src/ElemCo.jl    |  11 +-
 src/cc.jl        | 282 +++++++++++++++++++++++++----------------------
 src/ecmethods.jl |   2 +-
 3 files changed, 152 insertions(+), 143 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 926e0b7..66148e8 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -399,6 +399,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     else
       add2name = addname
       closed_shell_method = closed_shell
+      ecmethod.unrestricted = !closed_shell
     end
     # at the moment we always calculate MP2 first
     # calculate MP2
@@ -411,13 +412,10 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     println(add2name*"MP2 total energy: ",EMp2+EHF)
     t1 = print_time(EC,t1,"MP2",1)
     flush(stdout)
-
     if ecmethod.theory == "MP"
       continue
     end
 
-    dc = (ecmethod.theory == "DC")
-
     if ecmethod.exclevel[4] != :none
       error("no quadruples implemented yet...")
     end
@@ -425,12 +423,9 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     ecmethod_save = ecmethod
     if ecmethod.exclevel[3] in [:full, :pertiter]
       ecmethod = ECMethod("CCSD")
+      ecmethod.unrestricted = ecmethod_save.unrestricted
     end     
-    if closed_shell_method
-      ECC = calc_cc(EC, ecmethod)
-    else
-      ECC = calc_ucc(EC, ecmethod)
-    end
+    ECC = calc_cc(EC, ecmethod)
 
     main_name = method_name(ecmethod)
     println("$main_name correlation energy: ",ECC)
diff --git a/src/cc.jl b/src/cc.jl
index 9bf7dff..68ab0fc 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -20,7 +20,7 @@ using ..ElemCo.FciDump
 using ..ElemCo.DIIS
 using ..ElemCo.DFCoupledCluster
 
-export calc_MP2, calc_UMP2, method_name_old, calc_cc, calc_ucc, calc_pertT
+export calc_MP2, calc_UMP2, calc_cc, calc_pertT
 
 include("cc_tests.jl")
 
@@ -109,6 +109,44 @@ function update_doubles(EC::ECInfo, R2; spincase::Symbol=:α, antisymmetrize=fal
   end
 end
 
+"""
+    update_singles!(EC::ECInfo, T1, R1)
+
+  Update singles amplitudes in `T1` with `R1`.
+"""
+function update_singles!(EC::ECInfo, T1, R1)
+  T1 .+= update_singles(EC, R1)
+end
+
+"""
+    update_singles!(EC::ECInfo, T1a, T1b, R1a, R1b)
+
+  Update singles amplitudes in `T1a`, `T1b` with `R1a`, `R1b`.
+"""
+function update_singles!(EC::ECInfo, T1a, T1b, R1a, R1b)
+  T1a .+= update_singles(EC, R1a)
+  T1b .+= update_singles(EC, R1b; spincase=:β)
+end
+
+"""
+    update_doubles!(EC::ECInfo, T2, R2)
+
+  Update doubles amplitudes in `T2` with `R2`.
+"""
+function update_doubles!(EC::ECInfo, T2, R2)
+  T2 .+= update_doubles(EC, R2)
+end
+
+"""
+    update_doubles!(EC::ECInfo, T2a, T2b, T2ab, R2a, R2b, R2ab)
+
+  Update doubles amplitudes in `T2a`, `T2b`, `T2ab` with `R2a`, `R2b`, `R2ab`.
+"""
+function update_doubles!(EC::ECInfo, T2a, T2b, T2ab, R2a, R2b, R2ab)
+  T2a .+= update_doubles(EC, R2a)
+  T2b .+= update_doubles(EC, R2b; spincase=:β)
+  T2ab .+= update_doubles(EC, R2ab; spincase=:αβ)
+end
 
 """
     calc_singles_energy(EC::ECInfo, T1; fock_only=false)
@@ -118,10 +156,12 @@ end
 function calc_singles_energy(EC::ECInfo, T1; fock_only=false)
   SP = EC.space
   ET1 = 0.0
-  if !fock_only
-    @tensoropt ET1 += (2.0*T1[a,i]*T1[b,j]-T1[b,i]*T1[a,j])*ints2(EC,"oovv")[i,j,a,b]
+  if length(T1) > 0
+    if !fock_only
+      @tensoropt ET1 += (2.0*T1[a,i]*T1[b,j]-T1[b,i]*T1[a,j])*ints2(EC,"oovv")[i,j,a,b]
+    end
+    @tensoropt ET1 += 2.0*T1[a,i] * load(EC,"f_mm")[SP['o'],SP['v']][i,a]
   end
-  @tensoropt ET1 += 2.0*T1[a,i] * load(EC,"f_mm")[SP['o'],SP['v']][i,a]
   return ET1
 end
 
@@ -134,17 +174,21 @@ function calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false)
   SP = EC.space
   ET1 = 0.0
   if !fock_only
-    @tensoropt ET1 += 0.5*(T1a[a,i]*T1a[b,j]-T1a[b,i]*T1a[a,j])*ints2(EC,"oovv")[i,j,a,b]
-    if n_occb_orbs(EC) > 0
-      @tensoropt begin
-        ET1 += 0.5*(T1b[a,i]*T1b[b,j]-T1b[b,i]*T1b[a,j])*ints2(EC,"OOVV")[i,j,a,b]
-        ET1 += T1a[a,i]*T1b[b,j]*ints2(EC,"oOvV")[i,j,a,b]
+    if length(T1a) > 0
+      @tensoropt ET1 += 0.5*(T1a[a,i]*T1a[b,j]-T1a[b,i]*T1a[a,j])*ints2(EC,"oovv")[i,j,a,b]
+    end
+    if length(T1b) > 0
+      @tensoropt ET1 += 0.5*(T1b[a,i]*T1b[b,j]-T1b[b,i]*T1b[a,j])*ints2(EC,"OOVV")[i,j,a,b]
+      if length(T1a) > 0
+        @tensoropt ET1 += T1a[a,i]*T1b[b,j]*ints2(EC,"oOvV")[i,j,a,b]
       end
     end
   end
-  @tensoropt begin
-    ET1 += T1a[a,i] * load(EC,"f_mm")[SP['o'],SP['v']][i,a]
-    ET1 += T1b[a,i] * load(EC,"f_MM")[SP['O'],SP['V']][i,a]
+  if length(T1a) > 0
+    @tensoropt ET1 += T1a[a,i] * load(EC,"f_mm")[SP['o'],SP['v']][i,a]
+  end
+  if length(T1b) > 0
+    @tensoropt ET1 += T1b[a,i] * load(EC,"f_MM")[SP['O'],SP['V']][i,a]
   end
   return ET1
 end
@@ -835,22 +879,42 @@ function read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...)
 end
 
 """
-    method_name(T1, dc=false)
-  
-  Guess method name (CCSD/DCSD/CCD/DCD)
+    save_current_singles(EC::ECInfo, T1)
+
+  Save current singles amplitudes `T1` to file `T_vo`
 """
-function method_name_old(T1, dc=false)
-  if dc
-    name = "DC"
-  else
-    name = "CC"
-  end
-  if ndims(T1) != 2
-    name *= "D"
-  else
-    name *= "SD"
-  end
-  return name
+function save_current_singles(EC::ECInfo, T1)
+  save(EC, "T_vo", T1)
+end
+
+"""
+    save_current_singles(EC::ECInfo, T1a, T1b)
+
+  Save current singles amplitudes `T1a` and `T1b` to files `T_vo` and `T_VO`
+"""
+function save_current_singles(EC::ECInfo, T1a, T1b)
+  save(EC, "T_vo", T1a)
+  save(EC, "T_VO", T1b)
+end
+
+"""
+    save_current_doubles(EC::ECInfo, T2)
+
+  Save current doubles amplitudes `T2` to file `T_vvoo`
+"""
+function save_current_doubles(EC::ECInfo, T2)
+  save(EC, "T_vvoo", T2)
+end
+
+"""
+    save_current_doubles(EC::ECInfo, T2a, T2b, T2ab)
+
+  Save current doubles amplitudes `T2a`, `T2b`, and `T2ab` to files `T_vvoo`, `T_VVOO`, and `T_vVoO`
+"""
+function save_current_doubles(EC::ECInfo, T2a, T2b, T2ab)
+  save(EC, "T_vvoo", T2a)
+  save(EC, "T_VVOO", T2b)
+  save(EC, "T_vVoO", T2ab)
 end
 
 """ 
@@ -1254,6 +1318,9 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   norb = n_orbs(EC)
   linearized::Bool = false
   if ndims(T1a) == 2
+    if !EC.options.cc.use_kext
+      error("open-shell CCSD only implemented with kext")
+    end
     calc_dressed_ints(EC,T1a,T1b)
     t1 = print_time(EC,t1,"dressing",2)
   else
@@ -1621,142 +1688,94 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   return R1a, R1b, R2a, R2b, R2ab
 end
 
-
 """
-    calc_cc(EC::ECInfo, method::ECMethod)
-
-  Calculate closed-shell coupled cluster amplitudes.
+    starting_amplitudes(EC::ECInfo, method::ECMethod)
 
-  Exact specification of the method is given by `method`.
-"""
-function calc_cc(EC::ECInfo, method::ECMethod)
-  dc = (method.theory == "DC")
-  print_info(method_name(method))
+  Prepare starting amplitudes for coupled cluster calculation.
+  
+  The starting amplitudes are read from files `T_vo`, `T_VO`, `T_vvoo`, etc.
+  If the files do not exist, the amplitudes are initialized to zero.
+  The order of amplitudes is as follows:
+  - singles: `α`, `β`
+  - doubles: `αα`, `ββ`, `αβ`
+  - triples: `ααα`, `βββ`, `ααβ`, `αββ`
+  Return a list of vectors of starting amplitudes 
+  and a list of ranges for excitation levels.
+"""
+function starting_amplitudes(EC::ECInfo, method::ECMethod)
   highest_full_exc = max_full_exc(method)
-  Amps = Any[Float64[] for i in 1:highest_full_exc]
-  # starting guess
+  if highest_full_exc > 3
+    error("starting_amplitudes only implemented upto triples")
+  end
+  if method.unrestricted
+    namps = sum([i + 1 for i in 1:highest_full_exc])
+    exc_ranges = [1:2, 3:5, 6:9]
+    spins = [(:α,), (:β,), (:α, :α), (:β, :β), (:α, :β), (:α, :α, :α), (:β, :β, :β), (:α, :α, :β), (:α, :β, :β)]
+  else
+    namps = highest_full_exc
+    exc_ranges = [1:1, 2:2, 3:3]
+    spins = [(:α,), (:α, :α), (:α, :α, :α)]
+  end
+  Amps = AbstractArray[Float64[] for i in 1:namps]
+  # starting guesses
   for (iex,ex) in enumerate(method.exclevel)
     if ex == :full
-      Amps[iex] = read_starting_guess4amplitudes(EC, iex)
-    end
-  end
-  diis = Diis(EC)
-
-  println("Iter     SqNorm      Energy      DE          Res         Time")
-  NormR1 = 0.0
-  NormT1 = 0.0
-  NormT2 = 0.0
-  Eh = 0.0
-  t0 = time_ns()
-  for it in 1:EC.options.cc.maxit
-    t1 = time_ns()
-    Res = calc_ccsd_resid(EC, Amps..., dc)
-    t1 = print_time(EC, t1, "residual", 2)
-    NormT2 = calc_doubles_norm(Amps[2])
-    NormR2 = calc_doubles_norm(Res[2])
-    Eh = calc_hylleraas(EC, Amps..., Res...)
-    Amps[2] += update_doubles(EC, Res[2])
-    if length(Amps[1]) == 0
-      Amps = perform(diis, Amps, Res)
-      En = 0.0
-    else
-      NormT1 = calc_singles_norm(Amps[1])
-      NormR1 = calc_singles_norm(Res[1])
-      Amps[1] += update_singles(EC, Res[1])
-      Amps = perform(diis, Amps, Res)
-      En1 = calc_singles_energy(EC, Amps[1])
-      En = En1
-    end
-    En2 = calc_doubles_energy(EC, Amps[2])
-    En += En2
-    ΔE = En - Eh  
-    NormR = NormR1 + NormR2
-    NormT = 1.0 + NormT1 + NormT2
-    tt = (time_ns() - t0)/10^9
-    @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
-    flush(stdout)
-    if NormR < EC.options.cc.thr
-      break
+      for iamp in exc_ranges[iex]
+        Amps[iamp] = read_starting_guess4amplitudes(EC, iex, spins[iamp]...)
+      end
     end
   end
-  println()
-  @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
-  println()
-  flush(stdout)
-  save(EC, "T_vo", Amps[1])
-  save(EC, "T_vvoo", Amps[2])
-  return Eh
+  return Amps, exc_ranges
 end
 
 """
-    calc_ucc(EC::ECInfo, method::ECMethod)
+    calc_cc(EC::ECInfo, method::ECMethod)
 
-  Calculate unrestricted coupled cluster amplitudes.
+  Calculate coupled cluster amplitudes.
 
   Exact specification of the method is given by `method`.
 """
-function calc_ucc(EC::ECInfo, method::ECMethod)
+function calc_cc(EC::ECInfo, method::ECMethod)
   dc = (method.theory == "DC")
   print_info(method_name(method))
-  highest_full_exc = max_full_exc(method)
-  namps = 0
-  for i = 1:highest_full_exc
-    namps += i + 1
-  end
-  Amps = Any[Float64[] for i in 1:namps]
-  if highest_full_exc != 2
-    error("UCC only implemented for doubles")
-  end
-  # offsets for Amps
-  α, β, αα, ββ, αβ = 1:5
-  singles = α:β
-  doubles = αα:αβ
-  # starting guess
-  if method.exclevel[1] == :full
-    Amps[α] = read_starting_guess4amplitudes(EC, 1, :α)
-    Amps[β] = read_starting_guess4amplitudes(EC, 1, :β)
-    if !EC.options.cc.use_kext
-      error("open-shell CCSD only implemented with kext")
-    end
-  end
-  if method.exclevel[2] == :full
-    Amps[αα] = read_starting_guess4amplitudes(EC, 2, :α, :α)
-    Amps[ββ] = read_starting_guess4amplitudes(EC, 2, :β, :β)
-    Amps[αβ] = read_starting_guess4amplitudes(EC, 2, :α, :β)
+  Amps, exc_ranges = starting_amplitudes(EC, method)
+  singles, doubles, triples = exc_ranges[1:3]
+  if method.unrestricted
+    @assert (length(singles) == 2) && (length(doubles) == 3) && (length(triples) == 4)
+  else
+    @assert (length(singles) == 1) && (length(doubles) == 1) && (length(triples) == 1)
   end
-  diis = Diis(EC, [1.0, 1.0, 1.0, 1.0, 4.0])
+  diis = Diis(EC)
 
-  println("Iter     SqNorm      Energy      DE          Res         Time")
   NormR1 = 0.0
   NormT1 = 0.0
   NormT2 = 0.0
-  nosing = (method.exclevel[1] != :full)
+  do_sing = (method.exclevel[1] == :full)
   Eh = 0.0
+  En1 = 0.0
   t0 = time_ns()
+  println("Iter     SqNorm      Energy      DE          Res         Time")
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
     Res = calc_ccsd_resid(EC, Amps..., dc)
     t1 = print_time(EC, t1, "residual", 2)
     NormT2 = calc_doubles_norm(Amps[doubles]...)
-    NormR2 = calc_doubles_norm(Res[doubles]...) 
+    NormR2 = calc_doubles_norm(Res[doubles]...)
     Eh = calc_hylleraas(EC, Amps..., Res...)
-    Amps[αα] += update_doubles(EC, Res[αα])
-    Amps[ββ] += update_doubles(EC, Res[ββ]; spincase=:β)
-    Amps[αβ] += update_doubles(EC, Res[αβ]; spincase=:αβ)
-    if nosing
-      Amps = perform(diis,Amps,Res)
-      En = 0.0
-    else
+    update_doubles!(EC, Amps[doubles]..., Res[doubles]...)
+    if do_sing
       NormT1 = calc_singles_norm(Amps[singles]...)
       NormR1 = calc_singles_norm(Res[singles]...)
-      Amps[α] += update_singles(EC, Res[α]; spincase=:α)
-      Amps[β] += update_singles(EC, Res[β]; spincase=:β)
-      Amps = perform(diis, Amps, Res)
+      update_singles!(EC, Amps[singles]..., Res[singles]...)
+    end
+    Amps = perform(diis, Amps, Res)
+    if do_sing
+      save_current_singles(EC, Amps[singles]...)
       En1 = calc_singles_energy(EC, Amps[singles]...)
-      En = En1
     end
+    save_current_doubles(EC, Amps[doubles]...)
     En2 = calc_doubles_energy(EC, Amps[doubles]...)
-    En += En2
+    En = En1 + En2
     ΔE = En - Eh  
     NormR = NormR1 + NormR2
     NormT = 1.0 + NormT1 + NormT2
@@ -1771,11 +1790,6 @@ function calc_ucc(EC::ECInfo, method::ECMethod)
   @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
   println()
   flush(stdout)
-  save(EC, "T_vo", Amps[1])
-  save(EC, "T_VO", Amps[2])
-  save(EC, "T_vvoo", Amps[αα])
-  save(EC, "T_VVOO", Amps[ββ])
-  save(EC, "T_vVoO", Amps[αβ])
   return Eh
 end
 
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index 38d5efb..7362f26 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -14,7 +14,7 @@ Description of the electron-correlation method
 
 $(FIELDS)
 """
-struct ECMethod
+mutable struct ECMethod
   """unrestricted calculation."""
   unrestricted::Bool
   """theory level: MP, CC, DC."""

From d031b5fc2f6f65cf705eeed70dc69dbee1a50013 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Sun, 10 Sep 2023 21:09:10 +0200
Subject: [PATCH 125/213] add FRS- and FRT- and update run function

---
 src/ElemCo.jl    | 14 +++++++++++---
 src/cc.jl        |  5 ++++-
 src/ecmethods.jl |  9 ++++++---
 3 files changed, 21 insertions(+), 7 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 45a5eb5..fbd3dc6 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -276,7 +276,11 @@ end
 
 function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", occa="-", occb="-", use_kext::Bool=true)
   EC = ECInfo()
-  fcidump = joinpath(dumpfile)
+  if !isdir(dumpfile)
+    fcidump = joinpath(@__DIR__,"..","test",dumpfile)
+  else
+    fcidump = dumpfile
+  end
   EC.options.cc.maxit = 100
   EC.options.cc.thr = 1.e-12
   EC.options.cc.use_kext = use_kext
@@ -284,7 +288,11 @@ function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", occa="-", oc
   EC.options.cc.calc_d_vvvo = !use_kext
   EC.options.cc.calc_d_vovv = !use_kext
   EC.options.cc.calc_d_vvoo = !use_kext
-  EHF, EMP2, ECC, W = ECdriver(EC,method; fcidump, occa, occb)
+  if uppercase(method[1:2]) == "TD"
+    EHF, EMP2, ECC, W = ECdriver(EC,method; fcidump, occa, occb)
+  else
+    EHF, EMP2, ECC = ECdriver(EC,method; fcidump, occa, occb)
+  end
 end
 
 """
@@ -388,7 +396,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
       continue
     end
 
-    dc = (ecmethod.theory == "DC" || ecmethod.theory == "TD-DC" || ecmethod.theory == "FR-DC")
+    dc = (ecmethod.theory == "DC" || ecmethod.theory == "TD-DC" || ecmethod.theory == "FRS-DC" || ecmethod.theory == "FRT-DC")
 
     if ecmethod.exclevel[4] != NoExc
       error("no quadruples implemented yet...")
diff --git a/src/cc.jl b/src/cc.jl
index 3a8856e..bee21c6 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1879,9 +1879,12 @@ function calc_cc(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc = false)
     T2a += update_doubles(EC,R2a)
     T2b += update_doubles(EC,R2b;spincase=SCβ)
     T2ab += update_doubles(EC,R2ab;spincase=SCαβ)
-    if( uppercase(EC.currentMethod[1:2]) == "FR" )
+    if uppercase(EC.currentMethod[1:3]) == "FRS"
       morba, norbb, morbb, norba = active_orbitals(EC)
       T2ab[norba,morbb,morba,norbb] = 1.0
+    elseif uppercase(EC.currentMethod[1:3]) == "FRT"
+      morba, norbb, morbb, norba = active_orbitals(EC)
+      T2ab[norba,morbb,morba,norbb] = -1.0
     elseif uppercase(EC.currentMethod[1:2]) == "TD"
       morba, norbb, morbb, norba = active_orbitals(EC)
       println("T1a all internal: ", T1a[norba,morba])
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index e5ca678..f21be96 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -34,9 +34,12 @@ struct ECMethod
     if uppercase(mname[ipos:ipos+1]) == "TD"
       theory = "TD-"
       ipos += 3
-    elseif uppercase(mname[ipos:ipos+1]) == "FR"
-      theory = "FR-"
-      ipos += 3
+    elseif uppercase(mname[ipos:ipos+2]) == "FRS"
+      theory = "FRS-"
+      ipos += 4
+    elseif uppercase(mname[ipos:ipos+2]) == "FRT"
+      theory = "FRT-"
+      ipos += 4
     end
     if uppercase(mname[ipos]) == 'U'
       unrestricted = true

From 79d723437bc0d528f2ff052ada2768299914d3ca Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <thomas.schraivogel1@gmail.com>
Date: Mon, 11 Sep 2023 15:53:16 +0200
Subject: [PATCH 126/213] Previously in some cases the offset for the last
 IRREP was erroneously zero. Additionally, with only 2 IRREPs it did not work
 properly.

---
 src/ecinfos.jl | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 0f50871..448a0a6 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -267,7 +267,10 @@ function parse_orbstring(orbs::String; orbsym = Vector{Int}())
     for sym in eachindex(symlist)
       symlist[sym] = count(isequal(sym),orbsym)
     end
-    for iter in eachindex(symoffset[2:end])
+    for iter in eachindex(symoffset)
+      if iter == 1
+        continue
+      end
       symoffset[iter] = sum(symlist[1:iter-1])
     end
     symlist = nothing

From 998a805307540cf2b42092a656231cedbe2e8c57 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Tue, 12 Sep 2023 11:20:34 +0200
Subject: [PATCH 127/213] change draw endline character and increase 60 to 63

---
 src/utils.jl | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/utils.jl b/src/utils.jl
index 6693d68..d2df0c7 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -23,7 +23,7 @@ end
 
   Print a line of `n` dashes.
 """
-function draw_line(n=60)
+function draw_line(n=63)
   println(repeat("─", n))
 end
 
@@ -44,8 +44,8 @@ end
 
   Print a line of 🙨.
 """
-function draw_endline(n=60)
-  println(repeat("🙨", n))
+function draw_endline(n=63)
+  println(repeat("═", n))
 end
 
 """

From b96b7df2947faa1b2b9429942f22849ce9b8844f Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Tue, 12 Sep 2023 11:22:38 +0200
Subject: [PATCH 128/213] update comment

---
 src/utils.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/utils.jl b/src/utils.jl
index d2df0c7..6896c1e 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -42,7 +42,7 @@ end
 """
     draw_endline()
 
-  Print a line of 🙨.
+  Print a line of ═.
 """
 function draw_endline(n=63)
   println(repeat("═", n))

From 2ff22ef36c60905381f3fa62bda0445886dd8560 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 14 Sep 2023 10:21:31 +0200
Subject: [PATCH 129/213] change line length to 63 and end line character

---
 src/utils.jl | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/utils.jl b/src/utils.jl
index 6693d68..42bbc2a 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -19,11 +19,11 @@ function print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
 end
 
 """
-    draw_line(n = 60)
+    draw_line(n = 63)
 
   Print a line of `n` dashes.
 """
-function draw_line(n=60)
+function draw_line(n=63)
   println(repeat("─", n))
 end
 
@@ -42,10 +42,10 @@ end
 """
     draw_endline()
 
-  Print a line of 🙨.
+  Print a line of ═.
 """
-function draw_endline(n=60)
-  println(repeat("🙨", n))
+function draw_endline(n=63)
+  println(repeat("═", n))
 end
 
 """

From 117de58239f83ed4b4d4b58151f126bd970e961f Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 14 Sep 2023 10:41:08 +0200
Subject: [PATCH 130/213] added FCIDUMP for TD-CC test

---
 test/CH2.3B1.DZP.ROHF.FCIDUMP | 12535 ++++++++++++++++++++++++++++++++
 1 file changed, 12535 insertions(+)
 create mode 100644 test/CH2.3B1.DZP.ROHF.FCIDUMP

diff --git a/test/CH2.3B1.DZP.ROHF.FCIDUMP b/test/CH2.3B1.DZP.ROHF.FCIDUMP
new file mode 100644
index 0000000..4b0d0f4
--- /dev/null
+++ b/test/CH2.3B1.DZP.ROHF.FCIDUMP
@@ -0,0 +1,12535 @@
+ &FCI NORB= 24,NELEC=  6,MS2= 2,
+  ORBSYM=1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,3,3,3,3,3,3,3,4,4,
+  ISYM=2,
+  OCC=  2,  1,  1,  0,  0,  0,  0,  0,
+  CLOSED=  1,  0,  1,  0,  0,  0,  0,  0,
+  FOCK=    -11.246504900458,     -0.850667150852,     -0.468173724198,      0.270511073814,      0.449661450210,
+       0.680226269798,      1.081116878111,      1.407091646275,      1.817189944088,      2.299885874299,      2.989976790537,     24.035225607979,     -0.402097746694,      0.454974560409,      1.438528619445,      1.900269072344,     -0.600404491975,      0.340278169578,      0.460247441876,      1.283065443828,      1.509055237231,      2.220690555293,      2.843567334587,      1.211837253923,
+ /
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From 69fd7a9b921d9512ddec3d4842e4c191f1a94039 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 14 Sep 2023 10:45:39 +0200
Subject: [PATCH 131/213] use last() for dc detection

---
 src/cc.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index 5fdfdd0..59bbb37 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1970,7 +1970,7 @@ end
   Exact specification of the method is given by `method`.
 """
 function calc_cc(EC::ECInfo, method::ECMethod)
-  dc = (method.theory == "DC" || method.theory == "TD-DC" || method.theory == "FRS-DC" || method.theory == "FRT-DC")
+  dc = (method.theory == "DC" || last(method.theory,2) == "DC")
   print_info(method_name(method))
   Amps, exc_ranges = starting_amplitudes(EC, method)
   singles, doubles, triples = exc_ranges[1:3]

From 3fec8f7d1c63f178dc5febccb03e218f77a85948 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 14 Sep 2023 11:33:43 +0200
Subject: [PATCH 132/213] fix for failed tests

---
 src/cc.jl | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 59bbb37..0e41834 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1997,10 +1997,10 @@ function calc_cc(EC::ECInfo, method::ECMethod)
     NormR2 = calc_doubles_norm(Res[doubles]...)
     Eh = calc_hylleraas(EC, Amps..., Res...)
     update_doubles!(EC, Amps[doubles]..., Res[doubles]...)
-    if uppercase(method.theory[1:3]) == "FRS"
+    if length(method.theory) > 2 && uppercase(method.theory[1:3]) == "FRS"
       morba, norbb, morbb, norba = active_orbitals(EC)
       Amps[5][norba,morbb,morba,norbb] = 1.0
-    elseif uppercase(method.theory[1:3]) == "FRT"
+    elseif length(method.theory) > 2 && uppercase(method.theory[1:3]) == "FRT"
       morba, norbb, morbb, norba = active_orbitals(EC)
       Amps[5][norba,morbb,morba,norbb] = -1.0
     elseif uppercase(method.theory[1:2]) == "TD"

From 0b885432c87480bb0fb36432e4873f01355a9315 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 14 Sep 2023 11:57:25 +0200
Subject: [PATCH 133/213] change name from TD-CC to 2D-CC

---
 src/ElemCo.jl               |  4 ++--
 src/cc.jl                   | 12 ++++++------
 src/ecmethods.jl            |  4 ++--
 test/{td_cc.jl => 2d_cc.jl} |  2 +-
 test/runtests.jl            |  2 +-
 5 files changed, 12 insertions(+), 12 deletions(-)
 rename test/{td_cc.jl => 2d_cc.jl} (78%)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 2edb2c2..556c25e 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -303,7 +303,7 @@ function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", occa="-", oc
   EC.options.cc.calc_d_vvvo = !use_kext
   EC.options.cc.calc_d_vovv = !use_kext
   EC.options.cc.calc_d_vvoo = !use_kext
-  if uppercase(method[1:2]) == "TD"
+  if uppercase(method[1:2]) == "2D"
     EHF, EMP2, ECC, W = ECdriver(EC,method; fcidump, occa, occb)
   else
     EHF, EMP2, ECC = ECdriver(EC,method; fcidump, occa, occb)
@@ -462,7 +462,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     println()
     flush(stdout)
 
-    if ecmethod.theory[1:2] == "TD"
+    if ecmethod.theory[1:2] == "2D"
       W = load(EC,"td_ccsd_W")[1]
       @printf "%26s %16.12f \n" "$main_name singlet energy:" EHF+ECC+W
       @printf "%26s %16.12f \n" "$main_name triplet energy:" EHF+ECC-W
diff --git a/src/cc.jl b/src/cc.jl
index 0e41834..4ae434c 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1327,7 +1327,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     pseudo_dressed_ints(EC,true)
   end
 
-  if uppercase(EC.currentMethod[1:2]) == "TD"
+  if uppercase(EC.currentMethod[1:2]) == "2D"
     morba, norbb, morbb, norba = active_orbitals(EC)
     T2ab[norba,morbb,morba,norbb] = 0
   end
@@ -1691,11 +1691,11 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     d_VOVO, rR2b = nothing, nothing
   end
 
-  if( uppercase(EC.currentMethod[1:2]) == "TD" || uppercase(EC.currentMethod[1:2]) == "FR" )
-    # TD-CC assumes open-shell singlet reference morba and norbb occupied in Φ^A and morbb and norba in Φ^B.
-    @assert length(setdiff(SP['o'],SP['O'])) == 1 && length(setdiff(SP['O'],SP['o'])) == 1 "TD-CCSD needs two open-shell alpha beta orbitals"
+  if( uppercase(EC.currentMethod[1:2]) == "2D" || uppercase(EC.currentMethod[1:2]) == "FR" )
+    # 2D-CC assumes open-shell singlet reference morba and norbb occupied in Φ^A and morbb and norba in Φ^B.
+    @assert length(setdiff(SP['o'],SP['O'])) == 1 && length(setdiff(SP['O'],SP['o'])) == 1 "2D-CCSD needs two open-shell alpha beta orbitals"
     morba, norbb, morbb, norba = active_orbitals(EC)
-    if uppercase(EC.currentMethod[1:2]) == "TD"
+    if uppercase(EC.currentMethod[1:2]) == "2D"
       activeorbs = (morba, norbb, morbb, norba)
       occcorea = collect(1:length(SP['o']))
       occcoreb = collect(1:length(SP['O']))
@@ -2003,7 +2003,7 @@ function calc_cc(EC::ECInfo, method::ECMethod)
     elseif length(method.theory) > 2 && uppercase(method.theory[1:3]) == "FRT"
       morba, norbb, morbb, norba = active_orbitals(EC)
       Amps[5][norba,morbb,morba,norbb] = -1.0
-    elseif uppercase(method.theory[1:2]) == "TD"
+    elseif uppercase(method.theory[1:2]) == "2D"
       morba, norbb, morbb, norba = active_orbitals(EC)
       # println("T1a all internal: ", T1a[norba,morba])
       # println("T1b all internal: ", T1b[morbb,norbb])
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index 7234c08..8bed449 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -45,8 +45,8 @@ mutable struct ECMethod
         ipos += 1
       end
     end
-    if uppercase(mname[ipos:ipos+1]) == "TD"
-      theory = "TD-"
+    if uppercase(mname[ipos:ipos+1]) == "2D"
+      theory = "2D-"
       ipos += 3
     elseif uppercase(mname[ipos:ipos+2]) == "FRS"
       theory = "FRS-"
diff --git a/test/td_cc.jl b/test/2d_cc.jl
similarity index 78%
rename from test/td_cc.jl
rename to test/2d_cc.jl
index 003178f..21adaca 100644
--- a/test/td_cc.jl
+++ b/test/2d_cc.jl
@@ -5,7 +5,7 @@ td_ccsd_ref = -39.04463284087801
 fcidump = joinpath(@__DIR__,"CH2.3B1.DZP.ROHF.FCIDUMP")
 
 EC = ECInfo()
-EHF, EMP2, ECC, W = ECdriver(EC, "td-ccsd"; fcidump,occa="-2.1+1.3",occb="1.1+1.2+1.3")
+EHF, EMP2, ECC, W = ECdriver(EC, "2d-ccsd"; fcidump,occa="-2.1+1.3",occb="1.1+1.2+1.3")
 @test abs(ECC+EHF-W-td_ccsd_ref) < epsilon
 
 end
\ No newline at end of file
diff --git a/test/runtests.jl b/test/runtests.jl
index c2e56cb..6a1e8f1 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -20,7 +20,7 @@ end
 include("h2o.jl")
 include("h2o_st1.jl")
 include("h2o_cation.jl")
-include("td_cc.jl")
+include("2d_cc.jl")
 
 end
 

From 77afc513aa48eac806cbadf026fe6dffee809f1c Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 14 Sep 2023 13:55:54 +0200
Subject: [PATCH 134/213] use method as a keyword argument in cc residual
 function

---
 src/ElemCo.jl |  4 ++--
 src/cc.jl     | 18 +++++++++---------
 2 files changed, 11 insertions(+), 11 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 556c25e..e2c2bda 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -433,7 +433,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     if ecmethod.exclevel[3] in [:full, :pertiter]
       ecmethod = ECMethod("CCSD")
       ecmethod.unrestricted = ecmethod_save.unrestricted
-    end     
+    end
     ECC = calc_cc(EC, ecmethod)
 
     main_name = method_name(ecmethod)
@@ -452,7 +452,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
         println("$main_name(T) total energy: ",ECC+ET3+EHF)
         if do_full_t3
           cc3 = (ecmethod.exclevel[3] == :pertiter)
-          ECC = CoupledCluster.calc_ccsdt(EC, EC.options.cc.calc_t3_for_decomposition, cc3)
+          ECC = CoupledCluster.calc_ccsdt(EC, ecmethod, EC.options.cc.calc_t3_for_decomposition, cc3)
           main_name = method_name(ecmethod)
           println("$main_name correlation energy: ",ECC)
           println("$main_name total energy: ",ECC+EHF)
diff --git a/src/cc.jl b/src/cc.jl
index 4ae434c..8259284 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1054,7 +1054,7 @@ end
 
   Calculate CCSD or DCSD closed-shell residual.
 """
-function calc_ccsd_resid(EC::ECInfo, T1, T2, dc)
+function calc_ccsd_resid(EC::ECInfo, T1, T2, dc; currentMethod::ECMethod)
   t1 = time_ns()
   SP = EC.space
   nocc = n_occ_orbs(EC)
@@ -1308,7 +1308,7 @@ end
 
   Calculate UCCSD or UDCSD residual.
 """
-function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
+function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc; currentMethod::ECMethod)
   t1 = time_ns()
   SP = EC.space
   nocc = n_occ_orbs(EC)
@@ -1327,7 +1327,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     pseudo_dressed_ints(EC,true)
   end
 
-  if uppercase(EC.currentMethod[1:2]) == "2D"
+  if uppercase(currentMethod.theory[1:2]) == "2D"
     morba, norbb, morbb, norba = active_orbitals(EC)
     T2ab[norba,morbb,morba,norbb] = 0
   end
@@ -1691,11 +1691,11 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
     d_VOVO, rR2b = nothing, nothing
   end
 
-  if( uppercase(EC.currentMethod[1:2]) == "2D" || uppercase(EC.currentMethod[1:2]) == "FR" )
+  if( uppercase(currentMethod.theory[1:2]) == "2D" || uppercase(currentMethod.theory[1:2]) == "FR" )
     # 2D-CC assumes open-shell singlet reference morba and norbb occupied in Φ^A and morbb and norba in Φ^B.
     @assert length(setdiff(SP['o'],SP['O'])) == 1 && length(setdiff(SP['O'],SP['o'])) == 1 "2D-CCSD needs two open-shell alpha beta orbitals"
     morba, norbb, morbb, norba = active_orbitals(EC)
-    if uppercase(EC.currentMethod[1:2]) == "2D"
+    if uppercase(currentMethod.theory[1:2]) == "2D"
       activeorbs = (morba, norbb, morbb, norba)
       occcorea = collect(1:length(SP['o']))
       occcoreb = collect(1:length(SP['O']))
@@ -1724,7 +1724,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
       M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
       @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
       save(EC,"td_ccsd_W",[W])
-    elseif( uppercase(EC.currentMethod[1:2]) == "FR" )
+    elseif( uppercase(currentMethod.theory[1:2]) == "FR" )
       R2ab[norba,morbb,morba,norbb] = 0
     end
   end
@@ -1991,7 +1991,7 @@ function calc_cc(EC::ECInfo, method::ECMethod)
   println("Iter     SqNorm      Energy      DE          Res         Time")
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
-    Res = calc_ccsd_resid(EC, Amps..., dc)
+    Res = calc_ccsd_resid(EC, Amps..., dc; currentMethod = method)
     t1 = print_time(EC, t1, "residual", 2)
     NormT2 = calc_doubles_norm(Amps[doubles]...)
     NormR2 = calc_doubles_norm(Res[doubles]...)
@@ -2048,7 +2048,7 @@ end
   If `useT3`: (T) amplitudes from a preceding calculations will be used as starting guess.
   If cc3: calculate CC3 amplitudes.
 """
-function calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
+function calc_ccsdt(EC::ECInfo, method::ECMethod, useT3 = false, cc3 = false)
   if cc3
     print_info("CC3")
   else
@@ -2080,7 +2080,7 @@ function calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
     calc_dressed_3idx(EC,T1)
     # test_dressed_ints(EC,T1) #DEBUG
     t1 = print_time(EC,t1,"dressed 3-idx integrals",2)
-    R1, R2 = calc_ccsd_resid(EC,T1,T2,false)
+    R1, R2 = calc_ccsd_resid(EC, T1, T2, false; currentMethod = method)
     t1 = print_time(EC,t1,"ccsd residual",2)
     R1, R2 = add_to_singles_and_doubles_residuals(EC,R1,R2)
     t1 = print_time(EC,t1,"R1(T3) and R2(T3)",2)

From cad4114c585926f107045715e261be4d85f3b12a Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 14 Sep 2023 14:04:46 +0200
Subject: [PATCH 135/213] delete currentMethod out of EC

---
 src/ElemCo.jl  | 1 -
 src/ecinfos.jl | 1 -
 2 files changed, 2 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index e2c2bda..a4ebf65 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -401,7 +401,6 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     println()
     println("Next method: ",mname)
     ecmethod = ECMethod(mname)
-    EC.currentMethod = ecmethod.theory
     if ecmethod.unrestricted
       add2name = "U"
       closed_shell_method = false
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 17c3226..448a0a6 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -66,7 +66,6 @@ include("options.jl")
   ignore_error::Bool = false
   """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general. """
   space::Dict{Char,Any} = Dict{Char,Any}()
-  currentMethod::String = ""
 end
 
 """ 

From 8114e292efa6cfed8206c5beb5352b99a1cf3b9a Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 14 Sep 2023 14:37:17 +0200
Subject: [PATCH 136/213] delete unused run function

---
 src/ElemCo.jl | 21 ---------------------
 1 file changed, 21 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index a4ebf65..e0b0644 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -289,27 +289,6 @@ function run_mcscf()
 
 end
 
-function run(method::String="ccsd", dumpfile::String="H2O.FCIDUMP", occa="-", occb="-", use_kext::Bool=true)
-  EC = ECInfo()
-  if !isdir(dumpfile)
-    fcidump = joinpath(@__DIR__,"..","test",dumpfile)
-  else
-    fcidump = dumpfile
-  end
-  EC.options.cc.maxit = 100
-  EC.options.cc.thr = 1.e-12
-  EC.options.cc.use_kext = use_kext
-  EC.options.cc.calc_d_vvvv = !use_kext
-  EC.options.cc.calc_d_vvvo = !use_kext
-  EC.options.cc.calc_d_vovv = !use_kext
-  EC.options.cc.calc_d_vvoo = !use_kext
-  if uppercase(method[1:2]) == "2D"
-    EHF, EMP2, ECC, W = ECdriver(EC,method; fcidump, occa, occb)
-  else
-    EHF, EMP2, ECC = ECdriver(EC,method; fcidump, occa, occb)
-  end
-end
-
 """
     is_closed_shell(EC::ECInfo)
 

From 641f3c282fcd0c3eaedced33a77ec7467f991150 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 14 Sep 2023 14:57:43 +0200
Subject: [PATCH 137/213] change currentMethod to tworef and fixref bool

---
 src/ElemCo.jl |  4 ++--
 src/cc.jl     | 26 ++++++++++++++++----------
 2 files changed, 18 insertions(+), 12 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index e0b0644..7bc8df4 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -430,7 +430,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
         println("$main_name(T) total energy: ",ECC+ET3+EHF)
         if do_full_t3
           cc3 = (ecmethod.exclevel[3] == :pertiter)
-          ECC = CoupledCluster.calc_ccsdt(EC, ecmethod, EC.options.cc.calc_t3_for_decomposition, cc3)
+          ECC = CoupledCluster.calc_ccsdt(EC, EC.options.cc.calc_t3_for_decomposition, cc3)
           main_name = method_name(ecmethod)
           println("$main_name correlation energy: ",ECC)
           println("$main_name total energy: ",ECC+EHF)
@@ -441,7 +441,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     flush(stdout)
 
     if ecmethod.theory[1:2] == "2D"
-      W = load(EC,"td_ccsd_W")[1]
+      W = load(EC,"2d_ccsd_W")[1]
       @printf "%26s %16.12f \n" "$main_name singlet energy:" EHF+ECC+W
       @printf "%26s %16.12f \n" "$main_name triplet energy:" EHF+ECC-W
       t1 = print_time(EC, t1,"CC",1)
diff --git a/src/cc.jl b/src/cc.jl
index 8259284..a93f6b4 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1054,7 +1054,7 @@ end
 
   Calculate CCSD or DCSD closed-shell residual.
 """
-function calc_ccsd_resid(EC::ECInfo, T1, T2, dc; currentMethod::ECMethod)
+function calc_ccsd_resid(EC::ECInfo, T1, T2, dc)
   t1 = time_ns()
   SP = EC.space
   nocc = n_occ_orbs(EC)
@@ -1308,7 +1308,7 @@ end
 
   Calculate UCCSD or UDCSD residual.
 """
-function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc; currentMethod::ECMethod)
+function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc; tworef = false, fixref = false)
   t1 = time_ns()
   SP = EC.space
   nocc = n_occ_orbs(EC)
@@ -1327,7 +1327,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc; currentMethod
     pseudo_dressed_ints(EC,true)
   end
 
-  if uppercase(currentMethod.theory[1:2]) == "2D"
+  if tworef
     morba, norbb, morbb, norba = active_orbitals(EC)
     T2ab[norba,morbb,morba,norbb] = 0
   end
@@ -1691,11 +1691,11 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc; currentMethod
     d_VOVO, rR2b = nothing, nothing
   end
 
-  if( uppercase(currentMethod.theory[1:2]) == "2D" || uppercase(currentMethod.theory[1:2]) == "FR" )
+  if tworef || fixref
     # 2D-CC assumes open-shell singlet reference morba and norbb occupied in Φ^A and morbb and norba in Φ^B.
     @assert length(setdiff(SP['o'],SP['O'])) == 1 && length(setdiff(SP['O'],SP['o'])) == 1 "2D-CCSD needs two open-shell alpha beta orbitals"
     morba, norbb, morbb, norba = active_orbitals(EC)
-    if uppercase(currentMethod.theory[1:2]) == "2D"
+    if tworef
       activeorbs = (morba, norbb, morbb, norba)
       occcorea = collect(1:length(SP['o']))
       occcoreb = collect(1:length(SP['O']))
@@ -1723,8 +1723,8 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc; currentMethod
       end
       M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
       @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
-      save(EC,"td_ccsd_W",[W])
-    elseif( uppercase(currentMethod.theory[1:2]) == "FR" )
+      save(EC,"2d_ccsd_W",[W])
+    elseif fixref
       R2ab[norba,morbb,morba,norbb] = 0
     end
   end
@@ -1991,7 +1991,13 @@ function calc_cc(EC::ECInfo, method::ECMethod)
   println("Iter     SqNorm      Energy      DE          Res         Time")
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
-    Res = calc_ccsd_resid(EC, Amps..., dc; currentMethod = method)
+    if method.theory[1:2] == "2D"
+      Res = calc_ccsd_resid(EC, Amps..., dc; tworef = true)
+    elseif method.theory[1:2] == "FR"
+      Res = calc_ccsd_resid(EC, Amps..., dc; fixref = true)
+    else
+      Res = calc_ccsd_resid(EC, Amps..., dc)
+    end
     t1 = print_time(EC, t1, "residual", 2)
     NormT2 = calc_doubles_norm(Amps[doubles]...)
     NormR2 = calc_doubles_norm(Res[doubles]...)
@@ -2048,7 +2054,7 @@ end
   If `useT3`: (T) amplitudes from a preceding calculations will be used as starting guess.
   If cc3: calculate CC3 amplitudes.
 """
-function calc_ccsdt(EC::ECInfo, method::ECMethod, useT3 = false, cc3 = false)
+function calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
   if cc3
     print_info("CC3")
   else
@@ -2080,7 +2086,7 @@ function calc_ccsdt(EC::ECInfo, method::ECMethod, useT3 = false, cc3 = false)
     calc_dressed_3idx(EC,T1)
     # test_dressed_ints(EC,T1) #DEBUG
     t1 = print_time(EC,t1,"dressed 3-idx integrals",2)
-    R1, R2 = calc_ccsd_resid(EC, T1, T2, false; currentMethod = method)
+    R1, R2 = calc_ccsd_resid(EC, T1, T2, false)
     t1 = print_time(EC,t1,"ccsd residual",2)
     R1, R2 = add_to_singles_and_doubles_residuals(EC,R1,R2)
     t1 = print_time(EC,t1,"R1(T3) and R2(T3)",2)

From 471951d48526a6a32032115249543907d5e2e1c0 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 14 Sep 2023 15:02:43 +0200
Subject: [PATCH 138/213] remove introduced spaces

---
 src/cc.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index a93f6b4..90eefce 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -2090,7 +2090,7 @@ function calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
     t1 = print_time(EC,t1,"ccsd residual",2)
     R1, R2 = add_to_singles_and_doubles_residuals(EC,R1,R2)
     t1 = print_time(EC,t1,"R1(T3) and R2(T3)",2)
-    calc_triples_residuals(EC, T1, T2, cc3)
+    calc_triples_residuals(EC,T1,T2,cc3)
     t1 = print_time(EC,t1,"R3",2)
     NormT1 = calc_singles_norm(T1)
     NormT2 = calc_doubles_norm(T2)

From 81bab875165a6801ddee88d4727e14b5a426326f Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 14 Sep 2023 15:24:31 +0200
Subject: [PATCH 139/213] change tworef fixref logic

---
 src/cc.jl | 16 ++++++----------
 1 file changed, 6 insertions(+), 10 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 90eefce..d27c4ae 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1054,7 +1054,7 @@ end
 
   Calculate CCSD or DCSD closed-shell residual.
 """
-function calc_ccsd_resid(EC::ECInfo, T1, T2, dc)
+function calc_ccsd_resid(EC::ECInfo, T1, T2; dc = false, tworef = false, fixref = false)
   t1 = time_ns()
   SP = EC.space
   nocc = n_occ_orbs(EC)
@@ -1308,7 +1308,7 @@ end
 
   Calculate UCCSD or UDCSD residual.
 """
-function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc; tworef = false, fixref = false)
+function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc = false, tworef = false, fixref = false)
   t1 = time_ns()
   SP = EC.space
   nocc = n_occ_orbs(EC)
@@ -1971,6 +1971,8 @@ end
 """
 function calc_cc(EC::ECInfo, method::ECMethod)
   dc = (method.theory == "DC" || last(method.theory,2) == "DC")
+  tworef = method.theory[1:2] == "2D"
+  fixref = method.theory[1:2] == "FR"
   print_info(method_name(method))
   Amps, exc_ranges = starting_amplitudes(EC, method)
   singles, doubles, triples = exc_ranges[1:3]
@@ -1991,13 +1993,7 @@ function calc_cc(EC::ECInfo, method::ECMethod)
   println("Iter     SqNorm      Energy      DE          Res         Time")
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
-    if method.theory[1:2] == "2D"
-      Res = calc_ccsd_resid(EC, Amps..., dc; tworef = true)
-    elseif method.theory[1:2] == "FR"
-      Res = calc_ccsd_resid(EC, Amps..., dc; fixref = true)
-    else
-      Res = calc_ccsd_resid(EC, Amps..., dc)
-    end
+    Res = calc_ccsd_resid(EC, Amps...; dc, tworef, fixref)
     t1 = print_time(EC, t1, "residual", 2)
     NormT2 = calc_doubles_norm(Amps[doubles]...)
     NormR2 = calc_doubles_norm(Res[doubles]...)
@@ -2086,7 +2082,7 @@ function calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
     calc_dressed_3idx(EC,T1)
     # test_dressed_ints(EC,T1) #DEBUG
     t1 = print_time(EC,t1,"dressed 3-idx integrals",2)
-    R1, R2 = calc_ccsd_resid(EC, T1, T2, false)
+    R1, R2 = calc_ccsd_resid(EC,T1,T2)
     t1 = print_time(EC,t1,"ccsd residual",2)
     R1, R2 = add_to_singles_and_doubles_residuals(EC,R1,R2)
     t1 = print_time(EC,t1,"R1(T3) and R2(T3)",2)

From d22c5b0c67e670d662ddfc18bd681b67db7424c1 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Thu, 14 Sep 2023 15:35:39 +0200
Subject: [PATCH 140/213] improve clarity with Amps[T2ab] instead of Amps[5]

---
 src/cc.jl | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index d27c4ae..f11f139 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1981,6 +1981,7 @@ function calc_cc(EC::ECInfo, method::ECMethod)
   else
     @assert (length(singles) == 1) && (length(doubles) == 1) && (length(triples) == 1)
   end
+  T2αβ = last(doubles)
   diis = Diis(EC)
 
   NormR1 = 0.0
@@ -2001,10 +2002,10 @@ function calc_cc(EC::ECInfo, method::ECMethod)
     update_doubles!(EC, Amps[doubles]..., Res[doubles]...)
     if length(method.theory) > 2 && uppercase(method.theory[1:3]) == "FRS"
       morba, norbb, morbb, norba = active_orbitals(EC)
-      Amps[5][norba,morbb,morba,norbb] = 1.0
+      Amps[T2αβ][norba,morbb,morba,norbb] = 1.0
     elseif length(method.theory) > 2 && uppercase(method.theory[1:3]) == "FRT"
       morba, norbb, morbb, norba = active_orbitals(EC)
-      Amps[5][norba,morbb,morba,norbb] = -1.0
+      Amps[T2αβ][norba,morbb,morba,norbb] = -1.0
     elseif uppercase(method.theory[1:2]) == "2D"
       morba, norbb, morbb, norba = active_orbitals(EC)
       # println("T1a all internal: ", T1a[norba,morba])

From 3426509a869c9f2e2f1a005d6e5a4a3bf2901901 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 14 Sep 2023 16:29:52 +0200
Subject: [PATCH 141/213] Add SVD-DCSD method

can be called using @svdcc
---
 src/ElemCo.jl      |  30 ++-
 src/cc.jl          | 557 ++++++---------------------------------------
 src/cctools.jl     | 370 ++++++++++++++++++++++++++++++
 src/decomptools.jl | 132 +++++++++++
 src/dfcc.jl        | 481 +++++++++++++++++++++++++++++++++-----
 src/dfdump.jl      |   4 +-
 src/dftools.jl     |  54 ++++-
 src/ecinfos.jl     |  20 +-
 src/fockfactory.jl |   2 +-
 src/options.jl     |   6 +-
 src/orbtools.jl    |  43 +++-
 src/tensortools.jl |  14 +-
 src/utils.jl       |   4 +-
 test/df_hf.jl      |   5 +
 14 files changed, 1164 insertions(+), 558 deletions(-)
 create mode 100644 src/cctools.jl
 create mode 100644 src/decomptools.jl

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 66148e8..e85023c 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -21,6 +21,8 @@ include("fockfactory.jl")
 include("diis.jl")
 include("orbtools.jl")
 include("dftools.jl")
+include("decomptools.jl")
+include("cctools.jl")
 include("dfcc.jl")
 include("cc.jl")
 
@@ -45,6 +47,7 @@ using .ECMethods
 using .TensorTools
 using .FockFactory
 using .CoupledCluster
+using .DFCoupledCluster
 using .FciDump
 using .MSystem
 using .BOHF
@@ -54,7 +57,7 @@ using .DfDump
 
 
 export ECdriver 
-export @ECsetup, @tryECsetup, @opt, @run, @dfhf, @dfints, @cc
+export @ECsetup, @tryECsetup, @opt, @run, @dfhf, @dfints, @cc, @svdcc
 
 """ 
     @ECsetup()
@@ -197,6 +200,31 @@ macro cc(method, kwargs...)
   end
 end
 
+"""
+    @svdcc(method="dcsd")
+
+  Run coupled cluster calculation with SVD decomposition of the amplitudes.
+
+  The type of the method is determined by the first argument (dcsd/dcd)
+  
+  # Examples
+```julia
+geometry="bohr
+O      0.000000000    0.000000000   -0.130186067
+H1     0.000000000    1.489124508    1.033245507
+H2     0.000000000   -1.489124508    1.033245507"
+basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
+@dfhf
+@svdcc
+```
+"""
+macro svdcc(method="dcsd")
+  strmethod="$method"
+  return quote
+    calc_svd_dc($(esc(:EC)), $(esc(strmethod)))
+  end
+end
+
 """ 
     parse_commandline(EC::ECInfo)
 
diff --git a/src/cc.jl b/src/cc.jl
index 68ab0fc..c6d64d1 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -9,8 +9,6 @@ end
 using LinearAlgebra
 #BLAS.set_num_threads(1)
 using TensorOperations
-# using TSVD
-using IterativeSolvers
 using Printf
 using ..ElemCo.Utils
 using ..ElemCo.ECInfos
@@ -18,135 +16,15 @@ using ..ElemCo.ECMethods
 using ..ElemCo.TensorTools
 using ..ElemCo.FciDump
 using ..ElemCo.DIIS
+using ..ElemCo.DecompTools
 using ..ElemCo.DFCoupledCluster
+using ..ElemCo.OrbTools
+using ..ElemCo.CCTools
 
 export calc_MP2, calc_UMP2, calc_cc, calc_pertT
 
 include("cc_tests.jl")
 
-"""
-    orbital_energies(EC::ECInfo, spincase::Symbol=:α)
-
-  Return orbital energies for a given `spincase`∈{`:α`,`:β`}.
-"""
-function orbital_energies(EC::ECInfo, spincase::Symbol=:α)
-  if spincase == :α
-    eps = load(EC, "e_m")
-    ϵo = eps[EC.space['o']]
-    ϵv = eps[EC.space['v']]
-  else
-    eps = load(EC, "e_M")
-    ϵo = eps[EC.space['O']]
-    ϵv = eps[EC.space['V']]
-  end
-  return ϵo, ϵv
-end
-
-"""
-    update_singles(R1, ϵo, ϵv, shift)
-
-  Calculate update for singles amplitudes.
-"""
-function update_singles(R1, ϵo, ϵv, shift)
-  ΔT1 = deepcopy(R1)
-  for I ∈ CartesianIndices(ΔT1)
-    a,i = Tuple(I)
-    ΔT1[I] /= -(ϵv[a] - ϵo[i] + shift)
-  end
-  return ΔT1
-end
-
-"""
-    update_singles(EC::ECInfo, R1; spincase::Symbol=:α, use_shift=true)
-
-  Calculate update for singles amplitudes for a given `spincase`∈{`:α`,`:β`}.
-"""
-function update_singles(EC::ECInfo, R1; spincase::Symbol=:α, use_shift=true)
-  shift = use_shift ? EC.options.cc.shifts : 0.0
-  if spincase == :α
-    ϵo, ϵv = orbital_energies(EC)
-    return update_singles(R1, ϵo, ϵv, shift)
-  else
-    ϵob, ϵvb = orbital_energies(EC, :β)
-    return update_singles(R1, ϵob, ϵvb, shift)
-  end
-end
-
-"""
-    update_doubles(R2, ϵo1, ϵv1, ϵo2, ϵv2, shift)
-
-  Calculate update for doubles amplitudes.
-"""
-function update_doubles(R2, ϵo1, ϵv1, ϵo2, ϵv2, shift, antisymmetrize=false)
-  ΔT2 = deepcopy(R2)
-  if antisymmetrize
-    ΔT2 -= permutedims(R2,(1,2,4,3))
-  end
-  for I ∈ CartesianIndices(ΔT2)
-    a,b,i,j = Tuple(I)
-    ΔT2[I] /= -(ϵv1[a] + ϵv2[b] - ϵo1[i] - ϵo2[j] + shift)
-  end
-  return ΔT2
-end
-
-"""
-    update_doubles(EC::ECInfo, R2; spincase::Symbol=:α, antisymmetrize=false, use_shift=true)
-
-  Calculate update for doubles amplitudes for a given `spincase`∈{`:α`,`:β`,`:αβ`}.
-"""
-function update_doubles(EC::ECInfo, R2; spincase::Symbol=:α, antisymmetrize=false, use_shift=true)
-  shift = use_shift ? EC.options.cc.shiftp : 0.0
-  if spincase == :α
-    ϵo, ϵv = orbital_energies(EC)
-    return update_doubles(R2, ϵo, ϵv, ϵo, ϵv, shift, antisymmetrize)
-  elseif spincase == :β
-    ϵob, ϵvb = orbital_energies(EC, :β)
-    return update_doubles(R2, ϵob, ϵvb, ϵob, ϵvb, shift, antisymmetrize)
-  else
-    ϵo, ϵv = orbital_energies(EC)
-    ϵob, ϵvb = orbital_energies(EC, :β)
-    return update_doubles(R2, ϵo, ϵv, ϵob, ϵvb, shift, antisymmetrize)
-  end
-end
-
-"""
-    update_singles!(EC::ECInfo, T1, R1)
-
-  Update singles amplitudes in `T1` with `R1`.
-"""
-function update_singles!(EC::ECInfo, T1, R1)
-  T1 .+= update_singles(EC, R1)
-end
-
-"""
-    update_singles!(EC::ECInfo, T1a, T1b, R1a, R1b)
-
-  Update singles amplitudes in `T1a`, `T1b` with `R1a`, `R1b`.
-"""
-function update_singles!(EC::ECInfo, T1a, T1b, R1a, R1b)
-  T1a .+= update_singles(EC, R1a)
-  T1b .+= update_singles(EC, R1b; spincase=:β)
-end
-
-"""
-    update_doubles!(EC::ECInfo, T2, R2)
-
-  Update doubles amplitudes in `T2` with `R2`.
-"""
-function update_doubles!(EC::ECInfo, T2, R2)
-  T2 .+= update_doubles(EC, R2)
-end
-
-"""
-    update_doubles!(EC::ECInfo, T2a, T2b, T2ab, R2a, R2b, R2ab)
-
-  Update doubles amplitudes in `T2a`, `T2b`, `T2ab` with `R2a`, `R2b`, `R2ab`.
-"""
-function update_doubles!(EC::ECInfo, T2a, T2b, T2ab, R2a, R2b, R2ab)
-  T2a .+= update_doubles(EC, R2a)
-  T2b .+= update_doubles(EC, R2b; spincase=:β)
-  T2ab .+= update_doubles(EC, R2ab; spincase=:αβ)
-end
 
 """
     calc_singles_energy(EC::ECInfo, T1; fock_only=false)
@@ -283,53 +161,6 @@ function calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b
   return Eh
 end
 
-"""
-    calc_singles_norm(T1)
-
-  Calculate squared norm of closed-shell singles amplitudes.
-"""
-function calc_singles_norm(T1)
-  @tensor NormT1 = 2.0*T1[a,i]*T1[a,i]
-  return NormT1
-end
-
-"""
-    calc_singles_norm(T1a, T1b)
-
-  Calculate squared norm of unrestricted singles amplitudes.
-"""
-function calc_singles_norm(T1a, T1b)
-  @tensor begin
-    NormT1 = T1a[a,i]*T1a[a,i]
-    NormT1 += T1b[a,i]*T1b[a,i]
-  end
-  return NormT1
-end
-
-"""
-    calc_doubles_norm(T2)
-
-  Calculate squared norm of closed-shell doubles amplitudes.
-"""
-function calc_doubles_norm(T2)
-  @tensoropt NormT2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j])*T2[a,b,i,j]
-  return NormT2
-end
-
-"""
-    calc_doubles_norm(T2a, T2b, T2ab)
-
-  Calculate squared norm of unrestricted doubles amplitudes.
-"""
-function calc_doubles_norm(T2a, T2b, T2ab)
-  @tensoropt begin
-    NormT2 = 0.25*T2a[a,b,i,j]*T2a[a,b,i,j]
-    NormT2 += 0.25*T2b[a,b,i,j]*T2b[a,b,i,j]
-    NormT2 += T2ab[a,b,i,j]*T2ab[a,b,i,j]
-  end
-  return NormT2
-end
-
 """ 
     calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char)
 
@@ -584,7 +415,7 @@ end
 """ 
     dress_fock_closedshell(EC::ECInfo, T1)
 
-  Dress the fock matrix (closed-shell). The dressed fock matrix is stored as `dfocko`.
+  Dress the fock matrix (closed-shell). The dressed fock matrix is stored as `df_mm`.
 """
 function dress_fock_closedshell(EC::ECInfo, T1)
   t1 = time_ns()
@@ -848,75 +679,6 @@ function calc_UMP2(EC::ECInfo, addsingles=true)
   return EMp2
 end
 
-"""
-    read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...)
-
-  Read starting guess for excitation `level`.
-
-  The guess will be read from `T_vo`, `T_VO`, `T_vvoo` etc files.
-  If the file does not exist, the guess will be a zeroed-vector.
-"""
-function read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...)
-  if length(spins) == 0
-    spins = [:α for i in 1:level]
-  end
-  if length(spins) != level
-    error("number of spins does not match level")
-  end
-  spaces = ""
-  for spin in spins
-    spaces *= (spin == :α ? "v" : "V")
-  end
-  for spin in spins
-    spaces *= (spin == :α ? "o" : "O")
-  end
-  filename = "T_"*spaces
-  if file_exists(EC, filename)
-    return load(EC, filename)
-  else
-    return zeros(len_spaces(EC, spaces)...)
-  end
-end
-
-"""
-    save_current_singles(EC::ECInfo, T1)
-
-  Save current singles amplitudes `T1` to file `T_vo`
-"""
-function save_current_singles(EC::ECInfo, T1)
-  save(EC, "T_vo", T1)
-end
-
-"""
-    save_current_singles(EC::ECInfo, T1a, T1b)
-
-  Save current singles amplitudes `T1a` and `T1b` to files `T_vo` and `T_VO`
-"""
-function save_current_singles(EC::ECInfo, T1a, T1b)
-  save(EC, "T_vo", T1a)
-  save(EC, "T_VO", T1b)
-end
-
-"""
-    save_current_doubles(EC::ECInfo, T2)
-
-  Save current doubles amplitudes `T2` to file `T_vvoo`
-"""
-function save_current_doubles(EC::ECInfo, T2)
-  save(EC, "T_vvoo", T2)
-end
-
-"""
-    save_current_doubles(EC::ECInfo, T2a, T2b, T2ab)
-
-  Save current doubles amplitudes `T2a`, `T2b`, and `T2ab` to files `T_vvoo`, `T_VVOO`, and `T_vVoO`
-"""
-function save_current_doubles(EC::ECInfo, T2a, T2b, T2ab)
-  save(EC, "T_vvoo", T2a)
-  save(EC, "T_VVOO", T2b)
-  save(EC, "T_vVoO", T2ab)
-end
-
 """ 
     calc_D2(EC::ECInfo, T1, T2, scalepp = false)
 
@@ -1688,46 +1450,6 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, dc)
   return R1a, R1b, R2a, R2b, R2ab
 end
 
-"""
-    starting_amplitudes(EC::ECInfo, method::ECMethod)
-
-  Prepare starting amplitudes for coupled cluster calculation.
-  
-  The starting amplitudes are read from files `T_vo`, `T_VO`, `T_vvoo`, etc.
-  If the files do not exist, the amplitudes are initialized to zero.
-  The order of amplitudes is as follows:
-  - singles: `α`, `β`
-  - doubles: `αα`, `ββ`, `αβ`
-  - triples: `ααα`, `βββ`, `ααβ`, `αββ`
-  Return a list of vectors of starting amplitudes 
-  and a list of ranges for excitation levels.
-"""
-function starting_amplitudes(EC::ECInfo, method::ECMethod)
-  highest_full_exc = max_full_exc(method)
-  if highest_full_exc > 3
-    error("starting_amplitudes only implemented upto triples")
-  end
-  if method.unrestricted
-    namps = sum([i + 1 for i in 1:highest_full_exc])
-    exc_ranges = [1:2, 3:5, 6:9]
-    spins = [(:α,), (:β,), (:α, :α), (:β, :β), (:α, :β), (:α, :α, :α), (:β, :β, :β), (:α, :α, :β), (:α, :β, :β)]
-  else
-    namps = highest_full_exc
-    exc_ranges = [1:1, 2:2, 3:3]
-    spins = [(:α,), (:α, :α), (:α, :α, :α)]
-  end
-  Amps = AbstractArray[Float64[] for i in 1:namps]
-  # starting guesses
-  for (iex,ex) in enumerate(method.exclevel)
-    if ex == :full
-      for iamp in exc_ranges[iex]
-        Amps[iamp] = read_starting_guess4amplitudes(EC, iex, spins[iamp]...)
-      end
-    end
-  end
-  return Amps, exc_ranges
-end
-
 """
     calc_cc(EC::ECInfo, method::ECMethod)
 
@@ -1814,8 +1536,8 @@ function calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
     calc_triples_decomposition(EC)
   else
     # calc_dressed_3idx(EC,zeros(size(T1)))
-    calc_dressed_3idx(EC,T1)
-    calc_triples_decomposition_without_triples(EC,T2)
+    calc_dressed_3idx(EC, T1)
+    calc_triples_decomposition_without_triples(EC, T2)
   end
   diis = Diis(EC)
 
@@ -1830,31 +1552,31 @@ function calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
     #get dressed integrals
-    calc_dressed_3idx(EC,T1)
+    calc_dressed_3idx(EC, T1)
     # test_dressed_ints(EC,T1) #DEBUG
-    t1 = print_time(EC,t1,"dressed 3-idx integrals",2)
-    R1, R2 = calc_ccsd_resid(EC,T1,T2,false)
-    t1 = print_time(EC,t1,"ccsd residual",2)
-    R1, R2 = add_to_singles_and_doubles_residuals(EC,R1,R2)
-    t1 = print_time(EC,t1,"R1(T3) and R2(T3)",2)
+    t1 = print_time(EC, t1, "dressed 3-idx integrals", 2)
+    R1, R2 = calc_ccsd_resid(EC, T1, T2, false)
+    t1 = print_time(EC, t1, "ccsd residual", 2)
+    R1, R2 = add_to_singles_and_doubles_residuals(EC, R1, R2)
+    t1 = print_time(EC, t1, "R1(T3) and R2(T3)", 2)
     calc_triples_residuals(EC, T1, T2, cc3)
-    t1 = print_time(EC,t1,"R3",2)
+    t1 = print_time(EC, t1, "R3", 2)
     NormT1 = calc_singles_norm(T1)
     NormT2 = calc_doubles_norm(T2)
-    T3 = load(EC,"T_XXX")
-    NormT3 = calc_triples_norm(T3)
+    T3 = load(EC, "T_XXX")
+    NormT3 = calc_deco_triples_norm(T3)
     NormR1 = calc_singles_norm(R1)
     NormR2 = calc_doubles_norm(R2)
-    R3 = load(EC,"R_XXX")
-    NormR3 = calc_triples_norm(R3)
-    Eh = calc_hylleraas(EC,T1,T2,R1,R2)
-    T1 += update_singles(EC,R1)
-    T2 += update_doubles(EC,R2)
-    T3 += update_triples(EC,R3)
-    T1,T2,T3 = perform(diis,[T1,T2,T3],[R1,R2,R3])
-    save(EC,"T_XXX",T3)
+    R3 = load(EC, "R_XXX")
+    NormR3 = calc_deco_triples_norm(R3)
+    Eh = calc_hylleraas(EC, T1, T2, R1, R2)
+    T1 += update_singles(EC, R1)
+    T2 += update_doubles(EC, R2)
+    T3 += update_deco_triples(EC, R3)
+    T1, T2, T3 = perform(diis, [T1,T2,T3], [R1,R2,R3])
+    save(EC, "T_XXX", T3)
     En = calc_singles_energy(EC, T1)
-    En += calc_doubles_energy(EC,T2)
+    En += calc_doubles_energy(EC, T2)
     ΔE = En - Eh
     NormR = NormR1 + NormR2 + NormR3
     NormT = 1.0 + NormT1 + NormT2 + NormT3
@@ -1873,32 +1595,6 @@ function calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
   return Eh
 end
 
-"""
-    update_triples(EC,R3, use_shift = true)
-
-  Update decomposed triples amplitudes.
-"""
-function update_triples(EC,R3, use_shift = true)
-  shift = use_shift ? EC.options.cc.shiftt : 0.0
-  ΔT3 = deepcopy(R3)
-  ϵX = load(EC,"e_X")
-  for I ∈ CartesianIndices(ΔT3)
-    X,Y,Z = Tuple(I)
-    ΔT3[I] /= (ϵX[X] + ϵX[Y] + ϵX[Z] + shift)
-  end
-  return ΔT3
-end
-
-"""
-    calc_triples_norm(T3)
-
-  Calculate a *simple* norm of triples (without contravariant!)
-"""
-function calc_triples_norm(T3)
-  @tensoropt NormT3 = T3[X,Y,Z] * T3[X,Y,Z]
-  return NormT3
-end
-
 """
     add_to_singles_and_doubles_residuals(EC,R1,R2)
 
@@ -1906,11 +1602,11 @@ end
 """
 function add_to_singles_and_doubles_residuals(EC,R1,R2)
   SP = EC.space
-  ooPfile, ooP = mmap(EC,"d_ooP")
-  ovPfile, ovP = mmap(EC,"d_ovP")
-  Txyz = load(EC,"T_XXX")
+  ooPfile, ooP = mmap(EC, "d_ooL")
+  ovPfile, ovP = mmap(EC, "d_ovL")
+  Txyz = load(EC, "T_XXX")
   
-  U = load(EC,"C_voX")
+  U = load(EC, "C_voX")
   # println(size(U))
 
   @tensoropt Boo[i,j,P,X] := ovP[i,a,P] * U[a,j,X]
@@ -1922,12 +1618,12 @@ function add_to_singles_and_doubles_residuals(EC,R1,R2)
   BBU = nothing
 
   @tensoropt Bov[i,a,P,X] := ooP[j,i,P] * U[a,j,X]
-  vvPfile, vvP = mmap(EC,"d_vvP")
+  vvPfile, vvP = mmap(EC, "d_vvL")
   @tensoropt Bvo[a,i,P,X] := vvP[a,b,P] * U[b,i,X]
   close(vvPfile)
   vvP = nothing
-  dfock = load(EC,"df_mm")
-  fov = dfock[SP['o'],SP['v']]
+  dfock = load(EC, "df_mm")
+  fov = dfock[SP['o'], SP['v']]
   # R2[abij] = RR2[abij] + RR2[baji]  
   @tensoropt RR2[a,b,i,j] := U[a,i,X] * (U[b,j,Y] * (Txyz[X,Y,Z] * (fov[k,c]*U[c,k,Z])) - (Txyz[X,Y,Z] * U[b,k,Z])* (fov[k,c]*U[c,j,Y]))
   @tensoropt RR2[a,b,i,j] += 2.0*U[b,j,Y] * ((Bvo[a,i,P,Z] - Bov[i,a,P,Z])*(Txyz[X,Y,Z] * A[P,X]))
@@ -1940,120 +1636,6 @@ function add_to_singles_and_doubles_residuals(EC,R1,R2)
   return R1,R2
 end
 
-"""
-    calc_integrals_decomposition(EC::ECInfo)
-
-  Decompose (pq|rs) as (pq|P)(P|rs) and store as `mmL`.
-"""
-function calc_integrals_decomposition(EC::ECInfo)
-  pqrs = permutedims(ints2(EC,"::::",:α),(1,3,2,4))
-  n = size(pqrs,1)
-  B, S, Bt = svd(reshape(pqrs, (n^2,n^2)))
-  # display(S)
-  pqrs = nothing
-
-  naux1 = 0
-  for s in S
-    if s > EC.options.cholesky.thr
-      naux1 += 1
-    else
-      break
-    end
-  end
-  #println(naux1)
-  
-  #get integral decomposition
-  pqP = B[:,1:naux1].*sqrt.(S[1:naux1]')
-  save(EC, "mmL", reshape(pqP, (n,n,naux1)))
-  #B_comparison = pqP * pqP'
-  #println( B_comparison ≈ reshape(pqrs, (n^2,n^2)) )
-end
-
-"""
-    eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
-
-  Eigenvector-decompose symmetric doubles T2[ai,bj] matrix: 
-  T^ij_ab = U^iX_a * S_XY * U^jY_b δ_XY.
-  Return U^iX_a for S > tol
-"""
-function eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
-  Sval, U = eigen(Symmetric(-T2mat))
-  naux = 0
-  for s in Sval
-    if -s < tol
-      break
-    end
-    naux += 1
-  end
-  # display(Sval[1:naux])
-  # println(naux)
-  return reshape(U[:,1:naux], (nvirt,nocc,naux))
-end
-
-"""
-    svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
-
-  SVD-decompose A as U^iX_a * S * Vt.
-  Return U^iX_a for S > tol
-"""
-function svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
-  U, S, = svd(Amat)
-  # display(S)
-  naux = 0
-  for s in S
-    if s > tol
-      naux += 1
-    else
-      break
-    end
-  end
-  # display(S[1:naux])
-  println("SVD-basis size: ",naux)
-  return reshape(U[:,1:naux], (nvirt,nocc,naux))
-end
-
-"""
-    iter_svd_decompose(Amat, nvirt, nocc, naux)
-
-  Iteratively decompose A as U^iX_a * S * Vt.
-  Return U^iX_a for first naux S
-"""
-function iter_svd_decompose(Amat, nvirt, nocc, naux)
-  # U, S2, Vt = tsvd(Amat, naux )
-  # UaiX = reshape(U[:,1:naux], (nvirt,nocc,naux))
-  # U = nothing
-  # S2 = nothing
-  # Vt = nothing
-  S2, L = svdl(Amat, nsv = naux )
-  # display(S2[1:naux])
-  return reshape(L.P[:,1:naux], (nvirt,nocc,naux))
-  # display(UaiX)
-end
-
-""" 
-    rotate_U2pseudocanonical(EC::ECInfo, UaiX)
-
-  Diagonalize ϵv - ϵo transformed with UaiX (for update).
-  Return eigenvalues and rotated UaiX
-"""
-function rotate_U2pseudocanonical(EC::ECInfo, UaiX)
-  SP = EC.space
-  nocc = n_occ_orbs(EC)
-  nvirt = n_virt_orbs(EC)
-  UaiX2 = deepcopy(UaiX)
-  ϵo, ϵv = orbital_energies(EC)
-  for a in 1:nvirt
-    for i in 1:nocc
-      UaiX2[a,i,:] *= ϵv[a] - ϵo[i]
-    end
-  end
-
-  @tensoropt Fdiff[X,Y] := UaiX[a,i,X] * UaiX2[a,i,Y]
-  diagFdiff = eigen(Symmetric(Fdiff))
-
-  @tensoropt UaiX2[a,i,Y] = diagFdiff.vectors[X,Y] * UaiX[a,i,X]
-  return diagFdiff.values, UaiX2
-end
 
 """
     calc_triples_decomposition_without_triples(EC::ECInfo, T2)
@@ -2070,9 +1652,10 @@ function calc_triples_decomposition_without_triples(EC::ECInfo, T2)
 
   # first approx for U^iX_a from doubles decomposition
   tol2 = EC.options.cc.ampsvdtol*0.01
-  UaiX = svd_decompose(reshape(permutedims(T2,(1,3,2,4)), (nocc*nvirt, nocc*nvirt)), nvirt, nocc, tol2)
+  UaiX = svd_decompose(reshape(permutedims(T2, (1,3,2,4)), (nocc*nvirt, nocc*nvirt)), nvirt, nocc, tol2)
   ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
   D2 = calc_4idx_T3T3_XY(EC, T2, UaiX, ϵX) 
+  # use tol^2 because D2 = (T3)^2
   UaiX = svd_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.options.cc.ampsvdtol^2)
   # UaiX = eigen_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.options.cc.ampsvdtol^2)
   ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
@@ -2081,7 +1664,7 @@ function calc_triples_decomposition_without_triples(EC::ECInfo, T2)
   naux = length(ϵX)
   save(EC,"C_voX",UaiX)
   # TODO: calc starting guess for T3_XYZ from T2 and UvoX
-  save(EC,"T_XXX",zeros(naux,naux,naux))
+  save(EC,"T_XXX",zeros(naux, naux, naux))
 end
 
 """
@@ -2095,7 +1678,7 @@ function calc_triples_decomposition(EC::ECInfo)
   nocc = n_occ_orbs(EC)
   nvirt = n_virt_orbs(EC)
 
-  Triples_Amplitudes = zeros(nvirt,nocc,nvirt,nocc,nvirt,nocc)
+  Triples_Amplitudes = zeros(nvirt, nocc, nvirt, nocc, nvirt, nocc)
   t3file, T3 = mmap(EC, "T_vvvooo")
   trippp = [CartesianIndex(i,j,k) for k in 1:nocc for j in 1:k for i in 1:j]
   for ijk in axes(T3,4)
@@ -2134,13 +1717,13 @@ end
 """
     calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX)
 
-  Calculate D^{ij}_{ab} = T^i_{aXY} T^j_{bXY} using half-decomposed perturbative triple amplitudes 
+  Calculate D^{ij}_{ab} = T^i_{aXY} T^j_{bXY} using half-decomposed imaginary-shifted perturbative triple amplitudes 
   T^i_{aXY} from T2 (and UvoX)
 """
 function calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX)
-  voPfile, voP = mmap(EC,"d_voP")
-  ooPfile, ooP = mmap(EC,"d_ooP")
-  vvPfile, vvP = mmap(EC,"d_vvP")
+  voPfile, voP = mmap(EC, "d_voL")
+  ooPfile, ooP = mmap(EC, "d_ooL")
+  vvPfile, vvP = mmap(EC, "d_vvL")
 
   @tensoropt TXai[X,a,i] := UvoX[b,j,X] * T2[a,b,i,j]
   @tensoropt dU[P,X] := voP[c,k,P] * UvoX[c,k,X]
@@ -2163,9 +1746,19 @@ function calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX)
   close(ooPfile)
   close(vvPfile)
   ϵo, ϵv = orbital_energies(EC)
-  for I ∈ CartesianIndices(R)
-    X,Y,a,i = Tuple(I)
-    R[I] /= -(ϵX[X] + ϵX[Y] + ϵv[a] - ϵo[i])
+  shifti = EC.options.cc.deco_ishiftt
+  if shifti > 1.e-10
+    # imaginary-shifted triples
+    for I ∈ CartesianIndices(R)
+      X,Y,a,i = Tuple(I)
+      den = ϵX[X] + ϵX[Y] + ϵv[a] - ϵo[i]
+      R[I] *= -den/(den^2 + shifti)
+    end
+  else
+    for I ∈ CartesianIndices(R)
+      X,Y,a,i = Tuple(I)
+      R[I] /= -(ϵX[X] + ϵX[Y] + ϵv[a] - ϵo[i])
+    end
   end
   nocc = n_occ_orbs(EC)
   naux = length(ϵX)
@@ -2203,7 +1796,7 @@ end
 """
 function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   t1 = time_ns()
-  UvoX = load(EC,"C_voX")
+  UvoX = load(EC, "C_voX")
   #display(UvoX)
 
   #load decomposed amplitudes
@@ -2211,45 +1804,45 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   #display(T3_XYZ)
 
   #load df coeff
-  ovPfile, ovP = mmap(EC,"d_ovP")
-  voPfile, voP = mmap(EC,"d_voP")
-  ooPfile, ooP = mmap(EC,"d_ooP")
-  vvPfile, vvP = mmap(EC,"d_vvP")
+  ovPfile, ovP = mmap(EC, "d_ovL")
+  voPfile, voP = mmap(EC, "d_voL")
+  ooPfile, ooP = mmap(EC, "d_ooL")
+  vvPfile, vvP = mmap(EC, "d_vvL")
 
   #load dressed fock matrices
   SP = EC.space
-  dfock = load(EC,"df_mm")    
-  dfoo = dfock[SP['o'],SP['o']]
-  dfov = dfock[SP['o'],SP['v']]
-  dfvv = dfock[SP['v'],SP['v']]
+  dfock = load(EC, "df_mm")    
+  dfoo = dfock[SP['o'], SP['o']]
+  dfov = dfock[SP['o'], SP['v']]
+  dfvv = dfock[SP['v'], SP['v']]
   
   @tensoropt Thetavirt[b,d,Z] := vvP[b,d,Q] * (voP[c,k,Q] * UvoX[c,k,Z]) #virt1
   @tensoropt Thetavirt[b,d,Z] += UvoX[c,k,Z] * (T2[c,b,l,m] * (ooP[l,k,Q] * ovP[m,d,Q])) #virt3
   @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (T2[b,e,l,k] * (UvoX[c,k,Z] * vvP[c,e,Q])) #virt6
-  t1 = print_time(EC,t1,"1 Theta terms in R3(T3)",2)
+  t1 = print_time(EC, t1, "1 Theta terms in R3(T3)", 2)
   
   @tensoropt Thetaocc[l,j,Z] := ooP[l,j,Q] * (voP[c,k,Q] * UvoX[c,k,Z]) #occ1
   @tensoropt Thetaocc[l,j,Z] -= UvoX[c,k,Z] * (T2[c,d,m,j] * (ovP[l,d,Q] * ooP[m,k,Q])) #occ4
   @tensoropt Thetaocc[l,j,Z] += UvoX[c,k,Z] * (T2[d,e,k,j]* (ovP[l,e,Q] * vvP[c,d,Q])) #occ5
-  t1 = print_time(EC,t1,"2 Theta terms in R3(T3)",2)
+  t1 = print_time(EC, t1, "2 Theta terms in R3(T3)", 2)
   if !cc3
     @tensoropt BooQX[i,j,Q,X] := ovP[i,a,Q] * UvoX[a,j,X]
     @tensoropt Thetavirt[b,d,Z] += 0.5* T3_XYZ[X',Y',Z] * (UvoX[b,m,Y'] * (ovP[l,d,Q] * BooQX[m,l,Q,X'])) #virt9
     @tensoropt Thetaocc[l,j,Z] -= 0.5 * T3_XYZ[X',Z,Z'] * (BooQX[l,m,Q,X'] * BooQX[m,j,Q,Z']) #occ8
     BooQX = nothing
-    t1 = print_time(EC,t1,"3 Theta terms in R3(T3)",2)
+    t1 = print_time(EC, t1, "3 Theta terms in R3(T3)", 2)
 
     @tensoropt A[Q,X] := ovP[i,a,Q] * UvoX[a,i,X]
     @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (UvoX[b,l,Z'] * (T3_XYZ[X',Z,Z'] * A[Q,X'])) #virt7
     @tensoropt Thetaocc[l,j,Z] += ovP[l,d,Q] * (UvoX[d,j,Z']* (T3_XYZ[X',Z,Z'] * A[Q,X']))   #occ6
     A = nothing
-    t1 = print_time(EC,t1,"4 Theta terms in R3(T3)",2)
+    t1 = print_time(EC, t1, "4 Theta terms in R3(T3)", 2)
 
     @tensoropt IntermediateTheta[Q,Z',Z] := ovP[m,e,Q] * (UvoX[e,k,Y'] * (T3_XYZ[X',Y',Z'] * (UvoX[c,m,X'] * UvoX[c,k,Z])))
     @tensoropt Thetavirt[b,d,Z] += 0.5* ovP[l,d,Q] * (UvoX[b,l,Z'] * IntermediateTheta[Q,Z',Z]) #virt8
     @tensoropt Thetaocc[l,j,Z] -= 0.5 * ovP[l,d,Q] * (UvoX[d,j,Z'] * IntermediateTheta[Q,Z',Z]) #occ7
     IntermediateTheta = nothing
-    t1 = print_time(EC,t1,"5 Theta terms in R3(T3)",2)
+    t1 = print_time(EC, t1, "5 Theta terms in R3(T3)", 2)
   end
 
   @tensoropt TaiX[a,i,X] := UvoX[b,j,X] * T2[a,b,i,j]
@@ -2257,22 +1850,22 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   @tensoropt Thetavirt[b,d,Z] += vvP[b,d,Q] * (ovP[l,e,Q] * TStrich[e,l,Z]) #virt4
   @tensoropt Thetaocc[l,j,Z] += ooP[l,j,Q] * (ovP[m,d,Q] * TStrich[d,m,Z]) #occ2
   TStrich = nothing
-  t1 = print_time(EC,t1,"6 Theta terms in R3(T3)",2)
+  t1 = print_time(EC, t1, "6 Theta terms in R3(T3)", 2)
 
   @tensoropt Thetavirt[b,d,Z] -= dfov[l,d] * TaiX[b,l,Z] #virt2
   @tensoropt Thetavirt[b,d,Z] -= ovP[l,d,Q] * (vvP[b,e,Q] * TaiX[e,l,Z]) #virt5
   @tensoropt Thetaocc[l,j,Z] -= ooP[m,j,Q] * (ovP[l,d,Q] * TaiX[d,m,Z]) #occ3
-  t1 = print_time(EC,t1,"7 Theta terms in R3(T3)",2)
+  t1 = print_time(EC, t1, "7 Theta terms in R3(T3)", 2)
   
   @tensoropt Term1[X,Y,Z] := (TaiX[b,l,X] * Thetaocc[l,j,Z] - Thetavirt[b,d,Z] * TaiX[d,j,X]) * UvoX[b,j,Y]
   Thetaocc = nothing
   Thetavirt = nothing
   TaiX = nothing
-  t1 = print_time(EC,t1,"Theta terms in R3(T3)",2)
+  t1 = print_time(EC, t1, "Theta terms in R3(T3)", 2)
 
   @tensoropt R3decomp[X,Y,Z] := Term1[X,Y,Z] + Term1[Y,X,Z] + Term1[X,Z,Y] + Term1[Z,Y,X] + Term1[Z,X,Y] + Term1[Y,Z,X]
   Term1 = nothing
-  t1 = print_time(EC,t1,"Symmetrization of Theta terms in R3(T3)",2)
+  t1 = print_time(EC, t1, "Symmetrization of Theta terms in R3(T3)", 2)
 
 
   @tensor TTilde[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[b,a,i,j]
@@ -2284,7 +1877,7 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
     @tensoropt Term2[X,Y,Z] := T3_XYZ[X',Y,Z] * (UvoX[a,l,X'] * ( (dfoo[l,i] + 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[d,e,i,m]) * UvoX[a,i,X])) #1
     @tensoropt Term2[X,Y,Z] -= T3_XYZ[X',Y,Z] * (UvoX[a,i,X] *( (dfvv[a,d] - 0.5 * Intermediate1Term2[l,d,m,e] * TTilde[a,e,l,m]) * UvoX[d,i,X'])) #2
     Intermediate1Term2 = nothing
-    t1 = print_time(EC,t1,"1 Chi terms in R3(T3)",2)
+    t1 = print_time(EC, t1, "1 Chi terms in R3(T3)", 2)
     @tensoropt Term2[X,Y,Z] += (UvoX[a,i,X] * ((ooP[l,i,P] * vvP[a,d,P]) * UvoX[d,l,X'])) * (T3_XYZ[X',Y',Z] * (UvoX[b,j,Y] * UvoX[b,j,Y'])) #3
     @tensoropt Term2[X,Y,Z] -= 2* (T3_XYZ[X',Y,Z] *((voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m]) * UvoX[a,i,X]) * (ovP[l,d,P] * UvoX[d,l,X'])) #4
     @tensoropt Term2[X,Y,Z] -= T3_XYZ[X,Y',Z'] * (((UvoX[c,k,Z] * UvoX[c,m,Z']) * ooP[m,k,P]) * (UvoX[b,j,Y] * (ooP[l,j,P] * UvoX[b,l,Y']))) #5
@@ -2295,17 +1888,17 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
     t1 = print_time(EC,t1,"2 Chi terms in R3(T3)",2)
     @tensoropt Term2[X,Y,Z] += (ooP[l,i,P] * (UvoX[a,i,X] * UvoX[a,l,X'])) * (Intermediate3Term2[X',Y,Z,P] + Intermediate3Term2[X',Z,Y,P]) #7
     Intermediate3Term2 = nothing
-    t1 = print_time(EC,t1,"3 Chi terms in R3(T3)",2)
+    t1 = print_time(EC, t1, "3 Chi terms in R3(T3)", 2)
     @tensoropt Intermediate4Term2[l,d,a,i] := ovP[l,d,P] * (voP[a,i,P] + ovP[m,e,P] * TTilde[a,e,i,m])
     @tensoropt Term2[X,Y,Z] += UvoX[c,k,Z] * ((T3_XYZ[X',Y',Y] * UvoX[c,l,X']) * (UvoX[d,k,Y'] * (UvoX[a,i,X] * Intermediate4Term2[l,d,a,i]))) #8
     @tensoropt Term2[X,Y,Z] += UvoX[b,j,Y] * ((T3_XYZ[X',Y',Z] * UvoX[b,l,X']) * (UvoX[d,j,Y'] * (UvoX[a,i,X] * Intermediate4Term2[l,d,a,i]))) #9
     Intermediate4Term2 = nothing
-    t1 = print_time(EC,t1,"4 Chi terms in R3(T3)",2)
+    t1 = print_time(EC, t1, "4 Chi terms in R3(T3)", 2)
   end
 
   @tensoropt R3decomp[X,Y,Z] += Term2[X,Y,Z] + Term2[Y,X,Z] + Term2[Z,Y,X]
   Term2 = nothing
-  t1 = print_time(EC,t1,"Symmetrization of Chi terms in R3(T3)",2)
+  t1 = print_time(EC, t1, "Symmetrization of Chi terms in R3(T3)", 2)
 
   #display(R3decomp)
 
@@ -2314,7 +1907,7 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   close(ooPfile)
   close(vvPfile)
 
-  save(EC,"R_XXX",R3decomp)
+  save(EC, "R_XXX", R3decomp)
   
 end
 
diff --git a/src/cctools.jl b/src/cctools.jl
new file mode 100644
index 0000000..2b270d1
--- /dev/null
+++ b/src/cctools.jl
@@ -0,0 +1,370 @@
+"""
+    CCTools
+
+    A collection of tools for working with coupled cluster theory.
+"""
+module CCTools
+using LinearAlgebra, TensorOperations, Printf
+using ..ElemCo.Utils
+using ..ElemCo.ECInfos
+using ..ElemCo.ECMethods
+using ..ElemCo.TensorTools
+using ..ElemCo.OrbTools
+
+export calc_singles_energy_using_dfock
+export update_singles, update_doubles, update_singles!, update_doubles!, update_deco_doubles, update_deco_triples
+export calc_singles_norm, calc_doubles_norm, calc_deco_doubles_norm, calc_deco_triples_norm
+export read_starting_guess4amplitudes, save_current_singles, save_current_doubles, starting_amplitudes
+
+"""
+    calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false)
+
+  Calculate coupled-cluster closed-shell singles energy 
+  using dressed fock matrix.
+
+  if `fock_only` is true, the energy will be calculated using only non-dressed fock matrix.
+"""
+function calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false)
+  SP = EC.space
+  ET1 = 0.0
+  if length(T1) > 0
+    fock = load(EC, "f_mm")
+    if fock_only
+      dfock = fock
+    else
+      dfock = load(EC, "df_mm")
+    end
+    fov = dfock[SP['o'],SP['v']] + fock[SP['o'],SP['v']] # undressed part should be with factor two
+    @tensoropt ET1 = fov[i,a] * T1[a,i]
+  end
+  return ET1
+end
+
+
+"""
+    update_singles(R1, ϵo, ϵv, shift)
+
+  Calculate update for singles amplitudes.
+"""
+function update_singles(R1, ϵo, ϵv, shift)
+  ΔT1 = deepcopy(R1)
+  for I ∈ CartesianIndices(ΔT1)
+    a,i = Tuple(I)
+    ΔT1[I] /= -(ϵv[a] - ϵo[i] + shift)
+  end
+  return ΔT1
+end
+
+"""
+    update_singles(EC::ECInfo, R1; spincase::Symbol=:α, use_shift=true)
+
+  Calculate update for singles amplitudes for a given `spincase`∈{`:α`,`:β`}.
+"""
+function update_singles(EC::ECInfo, R1; spincase::Symbol=:α, use_shift=true)
+  shift = use_shift ? EC.options.cc.shifts : 0.0
+  if spincase == :α
+    ϵo, ϵv = orbital_energies(EC)
+    return update_singles(R1, ϵo, ϵv, shift)
+  else
+    ϵob, ϵvb = orbital_energies(EC, :β)
+    return update_singles(R1, ϵob, ϵvb, shift)
+  end
+end
+
+"""
+    update_doubles(R2, ϵo1, ϵv1, ϵo2, ϵv2, shift)
+
+  Calculate update for doubles amplitudes.
+"""
+function update_doubles(R2, ϵo1, ϵv1, ϵo2, ϵv2, shift, antisymmetrize=false)
+  ΔT2 = deepcopy(R2)
+  if antisymmetrize
+    ΔT2 -= permutedims(R2,(1,2,4,3))
+  end
+  for I ∈ CartesianIndices(ΔT2)
+    a,b,i,j = Tuple(I)
+    ΔT2[I] /= -(ϵv1[a] + ϵv2[b] - ϵo1[i] - ϵo2[j] + shift)
+  end
+  return ΔT2
+end
+
+"""
+    update_doubles(EC::ECInfo, R2; spincase::Symbol=:α, antisymmetrize=false, use_shift=true)
+
+  Calculate update for doubles amplitudes for a given `spincase`∈{`:α`,`:β`,`:αβ`}.
+"""
+function update_doubles(EC::ECInfo, R2; spincase::Symbol=:α, antisymmetrize=false, use_shift=true)
+  shift = use_shift ? EC.options.cc.shiftp : 0.0
+  if spincase == :α
+    ϵo, ϵv = orbital_energies(EC)
+    return update_doubles(R2, ϵo, ϵv, ϵo, ϵv, shift, antisymmetrize)
+  elseif spincase == :β
+    ϵob, ϵvb = orbital_energies(EC, :β)
+    return update_doubles(R2, ϵob, ϵvb, ϵob, ϵvb, shift, antisymmetrize)
+  else
+    ϵo, ϵv = orbital_energies(EC)
+    ϵob, ϵvb = orbital_energies(EC, :β)
+    return update_doubles(R2, ϵo, ϵv, ϵob, ϵvb, shift, antisymmetrize)
+  end
+end
+
+"""
+    update_singles!(EC::ECInfo, T1, R1)
+
+  Update singles amplitudes in `T1` with `R1`.
+"""
+function update_singles!(EC::ECInfo, T1, R1)
+  T1 .+= update_singles(EC, R1)
+end
+
+"""
+    update_singles!(EC::ECInfo, T1a, T1b, R1a, R1b)
+
+  Update singles amplitudes in `T1a`, `T1b` with `R1a`, `R1b`.
+"""
+function update_singles!(EC::ECInfo, T1a, T1b, R1a, R1b)
+  T1a .+= update_singles(EC, R1a)
+  T1b .+= update_singles(EC, R1b; spincase=:β)
+end
+
+"""
+    update_doubles!(EC::ECInfo, T2, R2)
+
+  Update doubles amplitudes in `T2` with `R2`.
+"""
+function update_doubles!(EC::ECInfo, T2, R2)
+  T2 .+= update_doubles(EC, R2)
+end
+
+"""
+    update_doubles!(EC::ECInfo, T2a, T2b, T2ab, R2a, R2b, R2ab)
+
+  Update doubles amplitudes in `T2a`, `T2b`, `T2ab` with `R2a`, `R2b`, `R2ab`.
+"""
+function update_doubles!(EC::ECInfo, T2a, T2b, T2ab, R2a, R2b, R2ab)
+  T2a .+= update_doubles(EC, R2a)
+  T2b .+= update_doubles(EC, R2b; spincase=:β)
+  T2ab .+= update_doubles(EC, R2ab; spincase=:αβ)
+end
+
+"""
+    update_deco_doubles(EC, R2, use_shift=true)
+
+  Update decomposed doubles amplitudes.
+"""
+function update_deco_doubles(EC, R2, use_shift=true)
+  shift = use_shift ? EC.options.cc.shiftp : 0.0
+  ΔT2 = deepcopy(R2)
+  ϵX = load(EC,"e_X")
+  for I ∈ CartesianIndices(ΔT2)
+    X,Y = Tuple(I)
+    ΔT2[I] /= -(ϵX[X] + ϵX[Y] + shift)
+  end
+  return ΔT2
+end
+
+"""
+    update_deco_triples(EC, R3, use_shift=true)
+
+  Update decomposed triples amplitudes.
+
+  Note that the sign of the residual is opposite
+  to the usual definition of the triples residual
+  and therefore the update is calculated using 
+  a positive denominator...
+"""
+function update_deco_triples(EC, R3, use_shift=true)
+  shift = use_shift ? EC.options.cc.shiftt : 0.0
+  ΔT3 = deepcopy(R3)
+  ϵX = load(EC,"e_X")
+  for I ∈ CartesianIndices(ΔT3)
+    X,Y,Z = Tuple(I)
+    ΔT3[I] /= (ϵX[X] + ϵX[Y] + ϵX[Z] + shift)
+  end
+  return ΔT3
+end
+
+"""
+    calc_singles_norm(T1)
+
+  Calculate squared norm of closed-shell singles amplitudes.
+"""
+function calc_singles_norm(T1)
+  @tensor NormT1 = 2.0*T1[a,i]*T1[a,i]
+  return NormT1
+end
+
+"""
+    calc_singles_norm(T1a, T1b)
+
+  Calculate squared norm of unrestricted singles amplitudes.
+"""
+function calc_singles_norm(T1a, T1b)
+  @tensor begin
+    NormT1 = T1a[a,i]*T1a[a,i]
+    NormT1 += T1b[a,i]*T1b[a,i]
+  end
+  return NormT1
+end
+
+"""
+    calc_doubles_norm(T2)
+
+  Calculate squared norm of closed-shell doubles amplitudes.
+"""
+function calc_doubles_norm(T2)
+  @tensoropt NormT2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j])*T2[a,b,i,j]
+  return NormT2
+end
+
+"""
+    calc_doubles_norm(T2a, T2b, T2ab)
+
+  Calculate squared norm of unrestricted doubles amplitudes.
+"""
+function calc_doubles_norm(T2a, T2b, T2ab)
+  @tensoropt begin
+    NormT2 = 0.25*T2a[a,b,i,j]*T2a[a,b,i,j]
+    NormT2 += 0.25*T2b[a,b,i,j]*T2b[a,b,i,j]
+    NormT2 += T2ab[a,b,i,j]*T2ab[a,b,i,j]
+  end
+  return NormT2
+end
+
+"""
+    calc_deco_doubles_norm(T2, tT2=Float64[])
+
+  Calculate a *simple* norm of doubles (without contravariant!)
+  
+  If the contravariant amplitude `tT2` is provided, 
+  the norm will be calculated as ``T_{XY} T̃_{XY}``.
+"""
+function calc_deco_doubles_norm(T2, tT2=Float64[])
+  if length(tT2) > 0
+    @tensoropt NormT2 = T2[X,Y] * tT2[X,Y]
+  else
+    @tensoropt NormT2 = T2[X,Y] * T2[X,Y]
+  end
+  return NormT2
+end
+
+"""
+    calc_deco_triples_norm(T3)
+
+  Calculate a *simple* norm of triples (without contravariant!)
+"""
+function calc_deco_triples_norm(T3)
+  @tensoropt NormT3 = T3[X,Y,Z] * T3[X,Y,Z]
+  return NormT3
+end
+
+"""
+    read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...)
+
+  Read starting guess for excitation `level`.
+
+  The guess will be read from `T_vo`, `T_VO`, `T_vvoo` etc files.
+  If the file does not exist, the guess will be a zeroed-vector.
+"""
+function read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...)
+  if length(spins) == 0
+    spins = [:α for i in 1:level]
+  end
+  if length(spins) != level
+    error("number of spins does not match level")
+  end
+  spaces = ""
+  for spin in spins
+    spaces *= (spin == :α ? "v" : "V")
+  end
+  for spin in spins
+    spaces *= (spin == :α ? "o" : "O")
+  end
+  filename = "T_"*spaces
+  if file_exists(EC, filename)
+    return load(EC, filename)
+  else
+    return zeros(len_spaces(EC, spaces)...)
+  end
+end
+
+"""
+    save_current_singles(EC::ECInfo, T1)
+
+  Save current singles amplitudes `T1` to file `T_vo`
+"""
+function save_current_singles(EC::ECInfo, T1)
+  save(EC, "T_vo", T1)
+end
+
+"""
+    save_current_singles(EC::ECInfo, T1a, T1b)
+
+  Save current singles amplitudes `T1a` and `T1b` to files `T_vo` and `T_VO`
+"""
+function save_current_singles(EC::ECInfo, T1a, T1b)
+  save(EC, "T_vo", T1a)
+  save(EC, "T_VO", T1b)
+end
+
+"""
+    save_current_doubles(EC::ECInfo, T2)
+
+  Save current doubles amplitudes `T2` to file `T_vvoo`
+"""
+function save_current_doubles(EC::ECInfo, T2)
+  save(EC, "T_vvoo", T2)
+end
+
+"""
+    save_current_doubles(EC::ECInfo, T2a, T2b, T2ab)
+
+  Save current doubles amplitudes `T2a`, `T2b`, and `T2ab` to files `T_vvoo`, `T_VVOO`, and `T_vVoO`
+"""
+function save_current_doubles(EC::ECInfo, T2a, T2b, T2ab)
+  save(EC, "T_vvoo", T2a)
+  save(EC, "T_VVOO", T2b)
+  save(EC, "T_vVoO", T2ab)
+end
+
+"""
+    starting_amplitudes(EC::ECInfo, method::ECMethod)
+
+  Prepare starting amplitudes for coupled cluster calculation.
+  
+  The starting amplitudes are read from files `T_vo`, `T_VO`, `T_vvoo`, etc.
+  If the files do not exist, the amplitudes are initialized to zero.
+  The order of amplitudes is as follows:
+  - singles: `α`, `β`
+  - doubles: `αα`, `ββ`, `αβ`
+  - triples: `ααα`, `βββ`, `ααβ`, `αββ`
+  Return a list of vectors of starting amplitudes 
+  and a list of ranges for excitation levels.
+"""
+function starting_amplitudes(EC::ECInfo, method::ECMethod)
+  highest_full_exc = max_full_exc(method)
+  if highest_full_exc > 3
+    error("starting_amplitudes only implemented upto triples")
+  end
+  if method.unrestricted
+    namps = sum([i + 1 for i in 1:highest_full_exc])
+    exc_ranges = [1:2, 3:5, 6:9]
+    spins = [(:α,), (:β,), (:α, :α), (:β, :β), (:α, :β), (:α, :α, :α), (:β, :β, :β), (:α, :α, :β), (:α, :β, :β)]
+  else
+    namps = highest_full_exc
+    exc_ranges = [1:1, 2:2, 3:3]
+    spins = [(:α,), (:α, :α), (:α, :α, :α)]
+  end
+  Amps = AbstractArray[Float64[] for i in 1:namps]
+  # starting guesses
+  for (iex,ex) in enumerate(method.exclevel)
+    if ex == :full
+      for iamp in exc_ranges[iex]
+        Amps[iamp] = read_starting_guess4amplitudes(EC, iex, spins[iamp]...)
+      end
+    end
+  end
+  return Amps, exc_ranges
+end
+
+end # module
\ No newline at end of file
diff --git a/src/decomptools.jl b/src/decomptools.jl
new file mode 100644
index 0000000..131dfd9
--- /dev/null
+++ b/src/decomptools.jl
@@ -0,0 +1,132 @@
+"""
+This module contains functions for tensor decomposition methods.
+"""
+module DecompTools
+using LinearAlgebra, TensorOperations
+# using TSVD
+using IterativeSolvers
+using ..ElemCo.Utils
+using ..ElemCo.ECInfos
+using ..ElemCo.TensorTools
+using ..ElemCo.OrbTools
+
+export calc_integrals_decomposition, eigen_decompose, svd_decompose, iter_svd_decompose
+export rotate_U2pseudocanonical
+
+"""
+    calc_integrals_decomposition(EC::ECInfo)
+
+  Decompose ``v_{pr}^{qs}`` as ``v_p^{qL} v_r^{sL}`` and store as `mmL`.
+"""
+function calc_integrals_decomposition(EC::ECInfo)
+  pqrs = permutedims(ints2(EC,"::::",:α),(1,3,2,4))
+  n = size(pqrs,1)
+  B, S, Bt = svd(reshape(pqrs, (n^2,n^2)))
+  # display(S)
+  pqrs = nothing
+
+  naux1 = 0
+  for s in S
+    if s > EC.options.cholesky.thr
+      naux1 += 1
+    else
+      break
+    end
+  end
+  #println(naux1)
+  
+  #get integral decomposition
+  pqP = B[:,1:naux1].*sqrt.(S[1:naux1]')
+  save(EC, "mmL", reshape(pqP, (n,n,naux1)))
+  #B_comparison = pqP * pqP'
+  #println( B_comparison ≈ reshape(pqrs, (n^2,n^2)) )
+end
+
+"""
+    eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
+
+  Eigenvector-decompose symmetric doubles T2[ai,bj] matrix: 
+  ``T^{ij}_{ab} = U^{iX}_a * T_{XY} * U^{jY}_b δ_{XY}``.
+  Return ``U^iX_a`` as `U[a,i,X]` for ``T_{XX}`` > `tol`
+"""
+function eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
+  Tval, U = eigen(Symmetric(-T2mat))
+  naux = 0
+  for s in Tval
+    if -s < tol
+      break
+    end
+    naux += 1
+  end
+  # display(Tval[1:naux])
+  # println(naux)
+  return reshape(U[:,1:naux], (nvirt,nocc,naux))
+end
+
+"""
+    svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
+
+  SVD-decompose `A[ai,ξ]` as ``U^{iX}_a S_X δ_{XY} V^{Y}_{ξ}``.
+  Return ``U^{iX}_a`` as `U[a,i,X]` for ``S_X`` > `tol`
+"""
+function svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
+  U, S, = svd(Amat)
+  # display(S)
+  naux = 0
+  for s in S
+    if s > tol
+      naux += 1
+    else
+      break
+    end
+  end
+  # display(S[1:naux])
+  println("SVD-basis size: ",naux)
+  return reshape(U[:,1:naux], (nvirt,nocc,naux))
+end
+
+"""
+    iter_svd_decompose(Amat, nvirt, nocc, naux)
+
+  Iteratively decompose `A[ai,ξ]` as ``U^{iX}_a S_X δ_{XY} V^Y_ξ``.
+  Return ``U^{iX}_a`` as `U[a,i,X]` for first `naux` ``S_X``
+  """
+function iter_svd_decompose(Amat, nvirt, nocc, naux)
+  # U, S2, Vt = tsvd(Amat, naux )
+  # UaiX = reshape(U[:,1:naux], (nvirt,nocc,naux))
+  # U = nothing
+  # S2 = nothing
+  # Vt = nothing
+  S2, L = svdl(Amat, nsv = naux )
+  # display(S2[1:naux])
+  return reshape(L.P[:,1:naux], (nvirt,nocc,naux))
+  # display(UaiX)
+end
+
+""" 
+    rotate_U2pseudocanonical(EC::ECInfo, UaiX)
+
+  Diagonalize ϵv - ϵo transformed with UaiX (for update).
+  Return eigenvalues and rotated UaiX
+"""
+function rotate_U2pseudocanonical(EC::ECInfo, UaiX)
+  SP = EC.space
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  UaiX2 = deepcopy(UaiX)
+  ϵo, ϵv = orbital_energies(EC)
+  for a in 1:nvirt
+    for i in 1:nocc
+      UaiX2[a,i,:] *= ϵv[a] - ϵo[i]
+    end
+  end
+
+  @tensoropt Fdiff[X,Y] := UaiX[a,i,X] * UaiX2[a,i,Y]
+  diagFdiff = eigen(Symmetric(Fdiff))
+
+  @tensoropt UaiX2[a,i,Y] = diagFdiff.vectors[X,Y] * UaiX[a,i,X]
+  return diagFdiff.values, UaiX2
+end
+
+
+end #module
\ No newline at end of file
diff --git a/src/dfcc.jl b/src/dfcc.jl
index 12559ec..586e039 100644
--- a/src/dfcc.jl
+++ b/src/dfcc.jl
@@ -7,101 +7,478 @@ module DFCoupledCluster
 using LinearAlgebra, TensorOperations, Printf
 using ..ElemCo.Utils
 using ..ElemCo.ECInfos
+using ..ElemCo.ECMethods
 using ..ElemCo.TensorTools
+using ..ElemCo.DecompTools
+using ..ElemCo.OrbTools
 using ..ElemCo.DFTools
+using ..ElemCo.CCTools
 using ..ElemCo.DIIS
 
-export calc_dressed_3idx, calc_svd_dcsd_residual
+export calc_dressed_3idx, calc_svd_dc
 
+"""
+    get_vˣˣ(EC::ECInfo)
+
+  Return ``v^{XY} = v^{XL} v^{YL'}δ_{LL'}``
+  with ``v^{XL} = v_k^{cL} U^{kX}_c``. 
+
+  The integrals will be read from file `d_^XX`. 
+  If the file does not exist, the integrals will be calculated
+  and stored in file `d_^XX`. 
+  v_k^{cL} and U^{kX}_c are read from files `d_ovL` and `C_voX`.
+"""
+function get_vˣˣ(EC::ECInfo)
+  if file_exists(EC, "d_^XX") 
+    return load(EC, "d_^XX")
+  end
+  if !file_exists(EC, "d_ovL") || !file_exists(EC, "C_voX")
+    error("Files d_ovL or C_voX do not exist!")
+  end
+  UvoX = load(EC, "C_voX")
+  ovLfile, ovL = mmap(EC, "d_ovL")
+  nL = size(ovL, 3)
+  nX = size(UvoX, 3)
+  vxx = zeros(nX, nX)
+  LBlks = get_auxblks(nL)
+  for L in LBlks
+    V_ovL = @view ovL[:,:,L]
+    @tensoropt W_XL[X,L] := UvoX[b,j,X] * V_ovL[j,b,L]
+    @tensoropt vxx[X,Y] += W_XL[X,L] * W_XL[Y,L]
+  end
+  close(ovLfile)
+  save(EC, "d_^XX", vxx)
+  return vxx
+end
 
 """
-    get_endauxblks(naux, blocksize = 100)
+    calc_deco_hylleraas(EC::ECInfo, T1, tT2, R1, R2)
 
-  Generate end-of-block indices for auxiliary basis (for loop over blocks).
+  Calculate closed-shell singles and doubles Hylleraas energy
+  using contravariant decomposed doubles amplitudes `tT2`=``\\tilde T_{XY}``.
 """
-function get_endauxblks(naux, blocksize = 100)
-  nauxblks = naux ÷ blocksize
-  if nauxblks == 0 || naux - nauxblks*blocksize > 0.5*blocksize
-    nauxblks += 1
+function calc_deco_hylleraas(EC::ECInfo, T1, tT2, R1, R2)
+  SP = EC.space
+  vxx = get_vˣˣ(EC)
+  @tensoropt ET2 = tT2[X,Y] * (vxx[X,Y] + R2[X,Y])
+  if length(T1) > 0
+    dfock = load(EC, "df_mm")
+    fov = dfock[SP['o'],SP['v']] + load(EC,"f_mm")[SP['o'],SP['v']] # undressed part should be with factor two
+    @tensoropt ET1 = (fov[i,a] + 2.0 * R1[a,i])*T1[a,i]
+    ET2 += ET1
   end
-  endauxblks = [ (i == nauxblks) ? naux : i*blocksize for i in 1:nauxblks ]
-  return endauxblks
+  return ET2
 end
 
 """
-    calc_dressed_3idx(EC,T1)
+    calc_deco_doubles_energy(EC::ECInfo, tT2)
+
+  Calculate closed-shell doubles energy
+  using contravariant decomposed doubles amplitudes `tT2`=``\\tilde T_{XY}``.
+"""
+function calc_deco_doubles_energy(EC::ECInfo, tT2)
+  vxx = get_vˣˣ(EC)
+  @tensoropt ET2 = tT2[X,Y] * vxx[X,Y]
+  return ET2
+end
+
+"""
+    calc_dressed_3idx(EC, T1)
 
   Calculate dressed integrals for 3-index integrals from file `mmL`.
 """
-function calc_dressed_3idx(EC,T1)
-  pqPfile, pqP = mmap(EC, "mmL")
-  # println(size(pqP))
+function calc_dressed_3idx(EC, T1)
+  mmLfile, mmL = mmap(EC, "mmL")
+  # println(size(mmL))
   SP = EC.space
-  nP = size(pqP,3)
+  nL = size(mmL, 3)
   nocc = length(SP['o'])
   nvirt = length(SP['v'])
   # create mmaps for dressed integrals
-  ovPfile, ovP = newmmap(EC,"d_ovP",Float64,(nocc,nvirt,nP))
-  voPfile, voP = newmmap(EC,"d_voP",Float64,(nvirt,nocc,nP))
-  ooPfile, ooP = newmmap(EC,"d_ooP",Float64,(nocc,nocc,nP))
-  vvPfile, vvP = newmmap(EC,"d_vvP",Float64,(nvirt,nvirt,nP))
-
-  PBlks = get_endauxblks(nP)
-  sP = 1 # start index of each block
-  for eP in PBlks # end index of each block
-    P = sP:eP
-    ovP[:,:,P] = pqP[SP['o'],SP['v'],P]
-    vvP[:,:,P] = pqP[SP['v'],SP['v'],P]
-    @tensoropt vvP[:,:,P][a,b,P] -= T1[a,i] * ovP[:,:,P][i,b,P]
-    voP[:,:,P] = pqP[SP['v'],SP['o'],P]
-    @tensoropt voP[:,:,P][a,i,P] += T1[b,i] * vvP[:,:,P][a,b,P]
-    ooP[:,:,P] = pqP[SP['o'],SP['o'],P]
-    @tensoropt voP[:,:,P][a,i,P] -= T1[a,j] * ooP[:,:,P][j,i,P]
-    @tensoropt ooP[:,:,P][i,j,P] += T1[b,j] * ovP[:,:,P][i,b,P]
-    sP = eP + 1
-  end
-  closemmap(EC,ovPfile,ovP)
-  closemmap(EC,voPfile,voP)
-  closemmap(EC,ooPfile,ooP)
-  closemmap(EC,vvPfile,vvP)
-  close(pqPfile)
+  ovLfile, ovL = newmmap(EC, "d_ovL", Float64, (nocc,nvirt,nL))
+  voLfile, voL = newmmap(EC, "d_voL", Float64, (nvirt,nocc,nL))
+  ooLfile, ooL = newmmap(EC, "d_ooL", Float64, (nocc,nocc,nL))
+  vvLfile, vvL = newmmap(EC, "d_vvL", Float64, (nvirt,nvirt,nL))
+
+  LBlks = get_auxblks(nL)
+  for L in LBlks
+    ovL[:,:,L] = mmL[SP['o'],SP['v'],L]
+    V_ovL = @view ovL[:,:,L]
+    V_vvL = mmL[SP['v'],SP['v'],L]
+    @tensoropt V_vvL[a,b,L] -= T1[a,i] * V_ovL[i,b,L]
+    V_voL = mmL[SP['v'],SP['o'],L]
+    @tensoropt V_voL[a,i,L] += T1[b,i] * V_vvL[a,b,L]
+    vvL[:,:,L] = V_vvL;   V_vvL = nothing
+    V_ooL = mmL[SP['o'],SP['o'],L]
+    @tensoropt V_voL[a,i,L] -= T1[a,j] * V_ooL[j,i,L]
+    voL[:,:,L] = V_voL;   V_voL = nothing
+    @tensoropt V_ooL[i,j,L] += T1[b,j] * V_ovL[i,b,L]
+    ooL[:,:,L] = V_ooL;   V_ooL = nothing
+  end
+  closemmap(EC, ovLfile, ovL)
+  closemmap(EC, voLfile, voL)
+  closemmap(EC, ooLfile, ooL)
+  closemmap(EC, vvLfile, vvL)
+  close(mmLfile)
 end
 
 """
-    calc_svd_dcsd_residual(EC::ECInfo, T1, T2_XY)
+    save_pseudodressed_3idx(EC)
+
+  Save non-dressed 3-index integrals from file `mmL` to dressed files.
+"""
+function save_pseudodressed_3idx(EC)
+  mmLfile, mmL = mmap(EC, "mmL")
+  # println(size(mmL))
+  SP = EC.space
+  nL = size(mmL, 3)
+  nocc = length(SP['o'])
+  nvirt = length(SP['v'])
+  # create mmaps for dressed integrals
+  ovLfile, ovL = newmmap(EC,"d_ovL",Float64,(nocc,nvirt,nL))
+  voLfile, voL = newmmap(EC,"d_voL",Float64,(nvirt,nocc,nL))
+  ooLfile, ooL = newmmap(EC,"d_ooL",Float64,(nocc,nocc,nL))
+  vvLfile, vvL = newmmap(EC,"d_vvL",Float64,(nvirt,nvirt,nL))
+
+  LBlks = get_auxblks(nL)
+  for L in LBlks
+    ovL[:,:,L] = mmL[SP['o'],SP['v'],L]
+    vvL[:,:,L] = mmL[SP['v'],SP['v'],L]
+    voL[:,:,L] = mmL[SP['v'],SP['o'],L]
+    ooL[:,:,L] = mmL[SP['o'],SP['o'],L]
+  end
+  closemmap(EC, ovLfile, ovL)
+  closemmap(EC, voLfile, voL)
+  closemmap(EC, ooLfile, ooL)
+  closemmap(EC, vvLfile, vvL)
+  close(mmLfile)
+end
+
+"""
+    dress_df_fock(EC, T1)
+
+  Dress DF fock matrix with DF 3-index integrals.
+
+  The dress-contribution is added to the original fock matrix
+  from file `f_mm`. The dressed fock matrix is stored in file `df_mm`.
+"""
+function dress_df_fock(EC, T1)
+  dfock = load(EC, "f_mm")
+  mmLfile, mmL = mmap(EC, "mmL")
+  nL = size(mmL, 3)
+  occ = EC.space['o']
+  virt = EC.space['v']
+
+  LBlks = get_auxblks(nL)
+  for L in LBlks
+    V_mmL = @view mmL[:,:,L]
+    mvL = V_mmL[:,virt,:]
+    @tensoropt vt_moL[p,i,L] := mvL[p,a,L]*T1[a,i]
+    mvL = nothing
+    @tensoropt vt_L[L] := vt_moL[occ,:,:][i,i,L]
+    # exchange
+    omL = V_mmL[occ,:,:]
+    @tensoropt dfock[p,q] -= vt_moL[p,i,L]*omL[i,q,L]
+    omL = nothing
+    # coulomb
+    @tensoropt dfock[p,q] += 2.0*V_mmL[p,q,L]*vt_L[L]
+  end
+  close(mmLfile)
+  # dress external indices
+  dinter = dfock[:,virt]
+  @tensoropt dfock[:,occ][p,j] += dinter[p,b] * T1[b,j]
+  dinter = dfock[occ,:]
+  @tensoropt dfock[virt,:][b,p] -= dinter[j,p] * T1[b,j]
+  save(EC, "df_mm", dfock)
+end
+
+"""
+    save_pseudo_dress_df_fock(EC)
+
+  Save non-dressed DF fock matrix from file `f_mm` to dressed file `df_mm`.
+"""
+function save_pseudo_dress_df_fock(EC)
+  dfock = load(EC, "f_mm")
+  save(EC, "df_mm", dfock)
+end
+
+"""
+    calc_doubles_decomposition_without_doubles(EC::ECInfo)
+
+  Decompose ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}`` without explicit
+  calculation of ``T^{ij}_{ab}``.
+
+  The decomposition is done in two steps:
+  1. ``\\bar U^{i\\bar X}_a`` is calculated from ``v_a^{iL}`` using SVD (with threshold `EC.options.cc.ampsvdtol`×0.01);
+  2. MP2 doubles ``T^{i}_{aX}`` are calculated from ``v_a^{iL}`` and ``U^{iX}_a`` and again decomposed using SVD and threshold `EC.options.cc.ampsvdtol`.
+  The SVD-basis is rotated to pseudocanonical basis to diagonalize 
+  orbital-energy differences, ``ϵ_X = U^{iX}_{a}(ϵ_a-ϵ_i)U^{iX}_a``.
+  The imaginary shift `EC.options.cc.deco_ishiftp` is used in the denominator in the calculation of the MP2 amplitudes.
+  The orbital energy differences are saved in file `e_X`.
+  The SVD-coefficients ``U^{iX}_a`` are saved in file `C_voX`.
+  The starting guess for doubles ``T_{XY}`` is saved in file `T_XX`.
+"""
+function calc_doubles_decomposition_without_doubles(EC::ECInfo)
+  println("decomposition without doubles")
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  SP = EC.space
+  # first approximation for U^{iX}_a from 3-index integrals v_a^{iL} 
+  # TODO: add shifted Laplace transform!
+  mmPfile, mmP = mmap(EC, "mmL")
+  voL = mmP[SP['v'],SP['o'],:]
+  nL = size(voL, 3)
+  close(mmPfile)
+  tol2 = EC.options.cc.ampsvdtol*0.01
+  UaiX = svd_decompose(reshape(voL, (nvirt*nocc,nL)), nvirt, nocc, tol2)
+  ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
+  # calculate rhs: v_{aX}^{i} = v_a^{iL} 𝟙_{LL} v_b^{jL} (U_b^{jX})^† 
+  @tensoropt voX[a,i,X] := voL[a,i,L] * (voL[b,j,L] * UaiX[b,j,X])
+  # calculate half-decomposed imaginary-shifted MP2 amplitudes 
+  # T^i_{aX} = -v_{aX}^{i} * (ϵ_a - ϵ_i + ϵ_X)/((ϵ_a - ϵ_i - ϵ_X)^2 + ω)
+  # TODO: use a better method than MP2
+  ϵo, ϵv = orbital_energies(EC)
+  shifti = EC.options.cc.deco_ishiftp
+  for I ∈ CartesianIndices(voX)
+    a,i,X = Tuple(I)
+    den = ϵX[X] + ϵv[a] - ϵo[i]
+    voX[I] *= -den/(den^2 + shifti)
+  end
+  naux = size(voX, 3)
+  # decompose T^i_{aX}
+  UaiX = svd_decompose(reshape(voX, (nvirt*nocc,naux)), nvirt, nocc, EC.options.cc.ampsvdtol)
+  ϵX, UaiX = rotate_U2pseudocanonical(EC, UaiX)
+  save(EC, "e_X", ϵX)
+  #display(UaiX)
+  naux = length(ϵX)
+  save(EC, "C_voX", UaiX)
+  # calc starting guess for T_XY
+  @tensoropt v_XL[X,L] := UaiX[a,i,X] * voL[a,i,L]
+  @tensoropt v_XX[X,Y] := v_XL[X,L] * v_XL[Y,L]
+  shifti = EC.options.cc.deco_ishiftp
+  for I ∈ CartesianIndices(v_XX)
+    X,Y = Tuple(I)
+    den = ϵX[X] + ϵX[Y]
+    v_XX[I] *= -den/(den^2 + shifti)
+  end
+  save(EC, "T_XX", v_XX)
+  # save(EC, "T_XX", zeros(size(v_XX)))
+end
+
+"""
+    contravariant_deco_doubles(EC::ECInfo, T2)
+
+  Calculate contravariant doubles amplitudes
+  ``T̃_{XY} = U^{†a}_{iX} U^{†b}_{jY} T̃^{ij}_{ab}``
+  with ``T̃^{ij}_{ab} = 2T^{ij}_{ab} - T^{ij}_{ba}`` and
+  ``T^{ij}_{ab} = U^{iX}_a U^{jY}_b T_{XY}``.
+"""
+function contravariant_deco_doubles(EC::ECInfo, T2)
+  UvoX = load(EC, "C_voX")
+  # calc T^{ij}_{ab} = U^{iX}_a U^{jY}_b T_{XY}
+  @tensoropt Tabij[a,b,i,j] := UvoX[a,i,X] * (UvoX[b,j,Y] * T2[X,Y])
+  # calc \tilde T_{XY}
+  @tensoropt tT2[X,Y] := (2.0 * Tabij[a,b,i,j] - Tabij[b,a,i,j])*UvoX[a,i,X]*UvoX[b,j,Y]
+  return tT2
+end
+
+"""
+    calc_svd_dcsd_residual(EC::ECInfo, T1, T2, tT2)
 
   Calculate decomposed closed-shell DCSD residual with
   ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}`` and
   ``R_{XY}=U^{iX†}_a U^{jY†}_b R^{ij}_{ab}``.
+  `tT2` contains contravariant amplitudes ``\\tilde T_{XY}`.
 """
-function calc_svd_dcsd_residual(EC::ECInfo, T1, T2_XY)
+function calc_svd_dcsd_residual(EC::ECInfo, T1, T2, tT2)
   t1 = time_ns()
+  if length(T1) > 0
+    #get dressed integrals
+    calc_dressed_3idx(EC, T1)
+    dress_df_fock(EC, T1)
+    t1 = print_time(EC, t1, "dressed 3-idx integrals", 2)
+  end
   SP = EC.space
+  dfock = load(EC, "df_mm")
   if length(T1) > 0
-    # calc_dressed_ints(EC,T1)
-    t1 = print_time(EC,t1,"dressing",2)
+    R1 = dfock[SP['v'],SP['o']]
   else
+    R1 = Float64[]
+  end
+  R2 = zeros(size(T2))
+  UvoX = load(EC, "C_voX")
+  x_vv = dfock[SP['v'],SP['v']]
+  x_oo = dfock[SP['o'],SP['o']]
+  voLfile, voL = mmap(EC, "d_voL")
+  ovLfile, ovL = mmap(EC, "d_ovL")
+  v_voX = zeros(size(UvoX))
+  vvLfile, vvL = mmap(EC, "d_vvL")
+  ooLfile, ooL = mmap(EC, "d_ooL")
+  f_ov = dfock[SP['o'],SP['v']]
+  if length(R1) > 0
+    # ``R^i_a += f_k^c U^{kX}_c \tilde T_{XY} U^{iY}_{a}``
+    @tensoropt R1[a,i] += (f_ov[k,c] * UvoX[c,k,X]) * tT2[X,Y] * UvoX[a,i,Y]
   end
+  f_ov = nothing
+  nL = size(voL, 3)
+  nX = size(UvoX, 3)
+  LBlks = get_auxblks(nL)
+  XBlks = get_auxblks(nX)
+  for L in LBlks
+    V_ovL = @view ovL[:,:,L]
+    # ``Y_X^L = (v_k^{cL} U^{kY}_c) \tilde T_{XY}``) 
+    @tensoropt W_XL[X,L] := (UvoX[b,j,Y] * V_ovL[j,b,L]) * tT2[X,Y] 
+    # ``Y_a^{kL} = Y_X^L U^{kX}_a``
+    @tensoropt Y_voL[a,k,L] := UvoX[a,k,X] * W_XL[X,L]
+    # ``x_a^c -= 0.5 Y_a^{kL} v_k^{cL}``
+    @tensoropt x_vv[a,c] -= 0.5 * Y_voL[a,k,L] * V_ovL[k,c,L]
+    # ``x_k^i += 0.5 Y_c^{iL} v_k^{cL}``
+    @tensoropt x_oo[k,i] += 0.5 * Y_voL[c,i,L] * V_ovL[k,c,L]
+    # ``v_X^L = U^{†a}_{iX} v_a^{iL}``
+    V_voL = @view voL[:,:,L]
+    @tensoropt W_XL[X,L] += V_voL[a,i,L] * UvoX[a,i,X]
+    # ``R_{XY} += (v+Y)^L_X (v+Y)^{L'}_Y δ_{LL'}``
+    @tensoropt R2[X,Y] += W_XL[X,L] * W_XL[Y,L]
+
+    V_vvL = @view vvL[:,:,L]
+    V_ooL = @view ooL[:,:,L]
+    if length(R1) > 0
+      # ``R^i_a += v_a^{cL} Y_c^{iL}``
+      @tensoropt R1[a,i] += V_vvL[a,c,L] * Y_voL[c,i,L]
+      # ``R^i_a -= v_k^{iL} Y_a^{kL}``
+      @tensoropt R1[a,i] -= V_ooL[k,i,L] * Y_voL[a,k,L]
+    end
+    # ``v_X^{X'L}`` as v[X',L,X]
+    v_XLX = zeros(nX,length(L),nX)
+    for X in XBlks
+      V_UvoX = @view UvoX[:,:,X]
+      V_v_voX = @view v_voX[:,:,X]
+      V_v_XLX = @view v_XLX[:,:,X]
+      # ``v_{kX}^{cL} = v_a^{cL} U^{†a}_{kX}``
+      @tensoropt v_oXvL[k,X,c,L] := V_vvL[a,c,L] * V_UvoX[a,k,X]
+      # ``v_{kX}^{c} = v_{iX}^{cL} v_{k}^{iL}``    
+      @tensoropt V_v_voX[c,k,X] += v_oXvL[i,X,c,L] * V_ooL[k,i,L]
+      # ``v_X^{X'L} = (v_{kX}^{cL} - v_k^{iL} U^{†c}_{iX}) U^{kX'}_c``
+      @tensoropt V_v_XLX[X',L,X] = (v_oXvL[k,X,c,L] - V_ooL[k,i,L] * V_UvoX[c,i,X]) * UvoX[c,k,X']
+    end
+    @tensoropt R2[X,Y] += v_XLX[X',L,X] * (T2[X',Y'] * v_XLX[Y',L,Y])
+  end
+  close(voLfile)
+  close(ovLfile)
+  close(vvLfile)
+  close(ooLfile)
+  # ``W_X^{X'} = (x_a^c U^{†a}_{kX} - x_k^i U^{†c}_{iX} - v_{kX}^c) U^{kX'}_c``
+  @tensoropt W_XX[X,X'] := (x_vv[a,c] * UvoX[a,k,X] - x_oo[k,i] * UvoX[c,i,X] - v_voX[c,k,X]) * UvoX[c,k,X']
+  v_voX = nothing
+  # ``R_{XY} += W_X^{X'} T_{X'Y} + T_{XY'} W_{Y}^{Y'}``
+  @tensoropt R2[X,Y] += W_XX[X,X'] * T2[X',Y] + T2[X,Y'] * W_XX[Y,Y']
+  W_XX = nothing
+
+  return R1, R2
+end
+
+"""
+    calc_svd_dc(EC::ECInfo, method::AbstractString)
+
+  Calculate decomposed closed-shell DCSD or DCD with
+  ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}``.
+"""
+function calc_svd_dc(EC::ECInfo, method::AbstractString)
+  calc_svd_dc(EC, ECMethod(method))
 end
 
 """
-    calc_svd_dcsd(EC::ECInfo, T1)
+    calc_svd_dc(EC::ECInfo, method::ECMethod)
 
-  Calculate decomposed closed-shell DCSD with
+  Calculate decomposed closed-shell DCSD or DCD with
   ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}``.
+
+  Currently only DC methods are supported. 
+  The integrals are calculated using density fitting.
+  The starting guess for SVD-coefficients is calculated without doubles,
+  see [`calc_doubles_decomposition_without_doubles`](@ref).
 """
-function calc_svd_dcsd(EC::ECInfo, T1)
+function calc_svd_dc(EC::ECInfo, method::ECMethod)
   t1 = time_ns()
-  SP = EC.space
-  # integrals
-  generate_DF_integrals(EC,)
-  # starting guess
+  methodname = "SVD-"*method_name(method)
+  print_info(methodname)
 
-  if length(T1) > 0
-    calc_dressed_3idx(EC,T1)
-    t1 = print_time(EC,t1,"dressing",2)
+  if method.theory != "DC"
+    error("Only DC methods are supported in SVD!")
+  end
+  do_sing = (method.exclevel[1] == :full)
+  # integrals
+  cMO = load_orbitals(EC, EC.options.cc.orbs)
+  ERef = generate_DF_integrals(EC, cMO)
+  println("Reference energy: ", ERef)
+  println()
+  # decomposition and starting guess
+  calc_doubles_decomposition_without_doubles(EC)
+  if do_sing
+    T1 = read_starting_guess4amplitudes(EC, 1)
   else
+    T1 = Float64[]
+    save_pseudodressed_3idx(EC)
+    save_pseudo_dress_df_fock(EC)
   end
+  diis = Diis(EC)
+
+  println("Iter     SqNorm      Energy      DE          Res         Time")
+  NormR1 = 0.0
+  NormT1 = 0.0
+  NormT2 = 0.0
+  R1 = Float64[]
+  Eh = 0.0
+  t0 = time_ns()
+  T2 = load(EC,"T_XX")
+  tT2 = contravariant_deco_doubles(EC, T2)
+  converged = false
+  for it in 1:EC.options.cc.maxit
+    t1 = time_ns()
+    R1, R2 = calc_svd_dcsd_residual(EC, T1, T2, tT2)
+    # println("R1: ", norm(R1))
+    # println("R2: ", norm(R2))
+    t1 = print_time(EC,t1,"ccsd residual",2)
+    Eh = calc_deco_hylleraas(EC, T1, tT2, R1, R2)
+    NormT2 = calc_deco_doubles_norm(T2, tT2)
+    NormR2 = calc_deco_doubles_norm(R2)
+    if do_sing
+      NormT1 = calc_singles_norm(T1)
+      NormR1 = calc_singles_norm(R1)
+      T1 += update_singles(EC, R1)
+    end
+    T2 += update_deco_doubles(EC, R2)
+    T1, T2 = perform(diis, [T1,T2], [R1,R2])
+    tT2 = contravariant_deco_doubles(EC, T2)
+    En = calc_deco_doubles_energy(EC, tT2)
+    if do_sing
+      En += calc_singles_energy_using_dfock(EC, T1)
+    end
+    ΔE = En - Eh
+    NormR = NormR1 + NormR2
+    NormT = 1.0 + NormT1 + NormT2
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
+    flush(stdout)
+    if NormR < EC.options.cc.thr
+      converged = true
+      break
+    end
+  end
+  if !converged
+    println("$methodname not converged!")
+  end
+  println()
+  @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
+  println()
+  println("$methodname correlation energy: ", Eh)
+  println("$methodname total energy: ", Eh + ERef)
+  println()
+  flush(stdout)
+  delete_temporary_files(EC)
+  draw_endline()
+  return Eh
+
 end
 
 end # module DFCoupledCluster
\ No newline at end of file
diff --git a/src/dfdump.jl b/src/dfdump.jl
index a4a9cce..0e8424d 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -3,6 +3,7 @@ module DfDump
 using LinearAlgebra, TensorOperations
 using ..ElemCo.ECInfos
 using ..ElemCo.ECInts
+using ..ElemCo.OrbTools
 using ..ElemCo.MSystem
 using ..ElemCo.FciDump
 using ..ElemCo.TensorTools
@@ -53,8 +54,7 @@ function dfdump(EC::ECInfo)
   if !EC.options.int.df
     error("Only density-fitted integrals implemented")
   end
-  orbsfile = (EC.options.int.orbs == "") ? EC.options.scf.save : EC.options.int.orbs
-  cMO = load(EC, orbsfile)
+  cMO = load_orbitals(EC)
   nelec = guess_nelec(EC.ms)
   fdump = FDump(size(cMO,2), nelec)
   generate_integrals(EC, fdump, cMO)
diff --git a/src/dftools.jl b/src/dftools.jl
index 2144bf1..b7a9e9f 100644
--- a/src/dftools.jl
+++ b/src/dftools.jl
@@ -3,13 +3,44 @@ This module contains various utils for density fitting.
 """
 module DFTools
 using LinearAlgebra, TensorOperations
+# using TSVD
+using IterativeSolvers
 using ..ElemCo.ECInfos
 using ..ElemCo.ECInts
 using ..ElemCo.MSystem
 using ..ElemCo.FockFactory
 using ..ElemCo.TensorTools
 
-export generate_AO_DF_integrals, generate_DF_integrals
+export get_auxblks, generate_AO_DF_integrals, generate_DF_integrals
+
+"""
+    get_auxblks(naux, maxblocksize=100, strict=false)
+
+  Generate ranges for block indices for auxiliary basis (for loop over blocks).
+
+  If `strict` is true, the blocks will be of size `maxblocksize` (except for the last block).
+  Otherwise the actual block size will be as close as possible to `blocksize` such that
+  the resulting blocks are of similar size.
+"""
+function get_auxblks(naux, maxblocksize=100, strict=false)
+  nauxblks = naux ÷ maxblocksize
+  if nauxblks*maxblocksize < naux
+    nauxblks += 1
+  end
+  if strict 
+    auxblks = [ (i-1)*maxblocksize+1 : ((i == nauxblks) ? naux : i*maxblocksize) for i in 1:nauxblks ]
+  else
+    blocksize = naux ÷ nauxblks
+    n_largeblks = mod(naux, nauxblks)
+    auxblks = [ (i-1)*(blocksize+1)+1 : i*(blocksize+1) for i in 1:n_largeblks ]
+    start = n_largeblks*(blocksize+1)+1
+    for i = n_largeblks+1:nauxblks
+      push!(auxblks, start:start+blocksize-1)
+      start += blocksize
+    end
+  end
+  return auxblks
+end
 
 """
     generate_AO_DF_integrals(EC::ECInfo, fitbasis="mp2fit"; save3idx=true)
@@ -39,7 +70,7 @@ end
     generate_3idx_integrals(EC::ECInfo, cMO, fitbasis="mp2fit")
 
   Generate ``v_p^{qL}`` with
-  ``v_{pr}^{qs} = v_p^{qL} 1_{LL'} v_r^{sL'}``
+  ``v_{pr}^{qs} = v_p^{qL} 𝟙_{LL'} v_r^{sL'}``
   and store in file `mmL`.
 """
 function generate_3idx_integrals(EC::ECInfo, cMO, fitbasis="mp2fit")
@@ -61,15 +92,19 @@ end
 """
     generate_DF_integrals(EC::ECInfo, cMO)
 
-  Generate ``v_p^{qL}``, ``f_p^q`` and `E_{nuc}` with
-  ``v_{pr}^{qs} = v_p^{qL} 1_{LL'} v_r^{sL'}``.
+  Generate ``v_p^{qL}`` and ``f_p^q`` with
+  ``v_{pr}^{qs} = v_p^{qL} 𝟙_{LL'} v_r^{sL'}``.
   The ``v_p^{qL}`` are generated using `mp2fit` fitting basis, and
   the ``f_p^q`` are generated using `jkfit` fitting basis.
   The integrals are stored in files `mmL` and `f_mm`.
+
+  Return reference energy (calculated using `jkfit` fitting basis).
 """
 function generate_DF_integrals(EC::ECInfo, cMO)
   @assert ndims(cMO) == 2 "unrestricted not implemented yet"
-
+  if !ms_exists(EC.ms)
+    error("Molecular system not specified!")
+  end
   # calculate fock matrix in AO basis (integral direct)
   generate_AO_DF_integrals(EC, "jkfit"; save3idx=false)
   bao = generate_basis(EC.ms, "ao")
@@ -77,8 +112,17 @@ function generate_DF_integrals(EC::ECInfo, cMO)
   fock = gen_dffock(EC, cMO, bao, bfit)
   fock_MO = cMO' * fock * cMO
   save(EC,"f_mm",fock_MO)
+  eps = diag(fock_MO)
+  println("Occupied orbital energies: ", eps[EC.space['o']])
+  save(EC, "e_m", eps)
+  save(EC, "e_M", eps)
+  occ = EC.space['o']
+  hsmall = cMO' * load(EC,"h_AA") * cMO
+  EHF = sum(eps[occ]) + sum(diag(hsmall)[occ]) + nuclear_repulsion(EC.ms)
   # calculate 3-index integrals
   generate_3idx_integrals(EC, cMO, "mp2fit")
+  return EHF
 end
 
+
 end #module
\ No newline at end of file
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 0f50871..a4a3fbc 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -21,8 +21,10 @@ include("options.jl")
   $(FIELDS)
 """
 @with_kw mutable struct ECInfo <: AbstractECInfo
-  """ path to scratch directory. """
-  scr::String = joinpath(tempdir(),"elemcojlscr")
+  """ path to main scratch directory. """
+  scr0::String = joinpath(tempdir(),"elemcojlscr")
+  """ path to working scratch directory. """
+  scr::String = scr0
   """ extension of temporary files. """
   ext::String = ".bin"
   """ output file. """
@@ -59,6 +61,12 @@ include("options.jl")
     - `P` for auxiliary orbitals (fitting basis)
     - `L` for auxiliary orbitals (Cholesky decomposition, orthogonal)
     - `X` for auxiliary orbitals (amplitudes decomposition)
+
+  The order of subspaces is important, e.g., `ov` is occupied-virtual, `vo` is virtual-occupied.
+  Normally, the first subspaces correspond to subscripts of the tensor. 
+  For example, `T_vo` contains the singles amplitudes ``T_{a}^{i}``.
+  Disambiguity can be resolved by introducing `^` to separate the subscripts from the superscripts,
+  e.g., `d_XX` contains ``\\hat v_{XY}`` and `d_^XX` contains ``\\hat v^{XY}`` integrals.
   """
   files::Dict{String,String} = Dict{String,String}()
 
@@ -76,8 +84,11 @@ end
 function setup!(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, ms2=0)
   t1 = time_ns()
   # create scratch directory
-  mkpath(EC.scr)
-  EC.scr = mktempdir(EC.scr)
+  mkpath(EC.scr0)
+  if EC.scr == EC.scr0 || isempty(EC.scr)
+    # create a new scratch directory
+    EC.scr = mktempdir(EC.scr0)
+  end
   if fcidump != ""
     # read fcidump intergrals
     EC.fd = read_fcidump(fcidump)
@@ -214,6 +225,7 @@ function delete_temporary_files(EC::ECInfo)
   for (name,descr) in EC.files
     if "tmp" in split(descr)
       rm(joinpath(EC.scr,name*EC.ext), force=true)
+      delete!(EC.files,name)
     end
   end
 end
diff --git a/src/fockfactory.jl b/src/fockfactory.jl
index ddf3288..247df80 100644
--- a/src/fockfactory.jl
+++ b/src/fockfactory.jl
@@ -59,7 +59,7 @@ end
 """ 
     gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occvec)
 
-  Generate D_{μν}=C^l_{μi} C^r_{νi} with i defined by occvec
+  Generate ``D_{μν}=C^l_{μi} C^r_{νi}`` with i defined by occvec
   Only real part of D is kept.
 """ 
 function gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occvec)
diff --git a/src/options.jl b/src/options.jl
index 0d05062..dab8794 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -56,8 +56,12 @@ end
   triangular_kext::Bool = true
   """ calculate (T) for decomposition. """
   calc_t3_for_decomposition::Bool = false
+  """ imaginary shift for denominator in doubles decomposition. """
+  deco_ishiftp::Float64 = 0.0
+  """ imaginary shift for denominator in triples decomposition. """
+  deco_ishiftt::Float64 = 0.0
   """ filename of orbitals (for non-fcidump calculations). """
-  orbs::String = "C_Am"
+  orbs::String = ""
   """ filename for start amplitudes. """
   start::String = "cc_amplitudes"
   """ filename to save amplitudes. """
diff --git a/src/orbtools.jl b/src/orbtools.jl
index 6b3001f..79dc17a 100644
--- a/src/orbtools.jl
+++ b/src/orbtools.jl
@@ -6,7 +6,7 @@ using ..ElemCo.ECInts
 using ..ElemCo.MSystem
 using ..ElemCo.TensorTools
 
-export guess_orb
+export guess_orb, load_orbitals, orbital_energies
 
 """
     guess_hcore(EC::ECInfo)
@@ -70,5 +70,46 @@ function guess_orb(EC::ECInfo, guess::Symbol)
   end
 end
 
+"""
+    load_orbitals(EC::ECInfo, orbsfile::String="")
+
+  Load (last) orbitals.
+  
+  - from file `orbsfile` if not empty
+  - from file `EC.options.int.orbs` if not empty
+  - from file `EC.options.scf.save` if not empty
+  - error if all files are empty
+"""
+function load_orbitals(EC::ECInfo, orbsfile::String="")
+  if !isempty(strip(orbsfile))
+    # orbsfile will be used
+  elseif !isempty(strip(EC.options.int.orbs))
+    orbsfile = EC.options.int.orbs
+  elseif !isempty(strip(EC.options.scf.save))
+    orbsfile = EC.options.scf.save
+  else
+    error("no orbitals found")
+  end
+  return load(EC, orbsfile)
+end
+
+"""
+    orbital_energies(EC::ECInfo, spincase::Symbol=:α)
+
+  Return orbital energies for a given `spincase`∈{`:α`,`:β`}.
+"""
+function orbital_energies(EC::ECInfo, spincase::Symbol=:α)
+  if spincase == :α
+    eps = load(EC, "e_m")
+    ϵo = eps[EC.space['o']]
+    ϵv = eps[EC.space['v']]
+  else
+    eps = load(EC, "e_M")
+    ϵo = eps[EC.space['O']]
+    ϵv = eps[EC.space['V']]
+  end
+  return ϵo, ϵv
+end
+
 
 end #module
\ No newline at end of file
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 9d0e0ae..fba6593 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -153,10 +153,10 @@ end
 
   Return NON-SYMMETRIC (pseudo)sqrt-inverse of a hermitian matrix using Cholesky decomposition.
   
-  Starting from A^{-1} = A^{-1} L (A^{-1} L)† = M M†
-  with A = L L†.
-  By solving the equation L† M = I (for low-rank: using QR decomposition).
-  Return M
+  Starting from ``A^{-1} = A^{-1} L (A^{-1} L)^† = M M^†``
+  with ``A = L L^†``.
+  By solving the equation ``L† M = 𝟙`` (for low-rank: using QR decomposition).
+  Return `M`.
 """
 function sqrtinvchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   CA = cholesky(A, RowMaximum(), check = false, tol = tol)
@@ -177,9 +177,9 @@ end
 
   Return (pseudo)inverse of a hermitian matrix using Cholesky decomposition .
     
-  A^-1 = A^-1 L (A^-1 L)† = M M†
-  with A = L L†.
-  By solving the equation L† M = I (for low-rank: using QR decomposition) 
+  ``A^{-1} = A^{-1} L (A^{-1} L)^† = M M^†``
+  with ``A = L L^†``.
+  By solving the equation ``L† M = 𝟙`` (for low-rank: using QR decomposition) 
 """
 function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   M = sqrtinvchol(A, tol = tol, verbose = verbose)
diff --git a/src/utils.jl b/src/utils.jl
index 6693d68..92e1b49 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -42,10 +42,10 @@ end
 """
     draw_endline()
 
-  Print a line of 🙨.
+  Print a line of ═🙨.
 """
 function draw_endline(n=60)
-  println(repeat("🙨", n))
+  println(repeat("═", n))
 end
 
 """
diff --git a/test/df_hf.jl b/test/df_hf.jl
index 1cfc52b..3f970f9 100644
--- a/test/df_hf.jl
+++ b/test/df_hf.jl
@@ -3,11 +3,13 @@ epsilon    =   1.e-6
 EHF_test   = -76.02253606201079
 EMP2_test  =  -0.20694998731941067
 EDCSD_test =  -0.22117576578925288
+ESVDDCSD_test =  -0.22132558814564818
 
 try
   using ElemCo.MSystem
   using ElemCo.DFHF
   using ElemCo.DfDump
+  using ElemCo.DFCoupledCluster
 catch
   #using .MSystem
 end
@@ -38,4 +40,7 @@ EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 
 rm(fcidump)
 
+ESVDDCSD = calc_svd_dc(EC, "dcsd")
+@test abs(ESVDDCSD-ESVDDCSD_test) < epsilon
+
 end

From 0d2b1786be2f141c0223a922774a86214d83c0b5 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Tue, 19 Sep 2023 13:22:42 +0200
Subject: [PATCH 142/213] Add full_t2 option to SVD-DCSD

+correct contravariant in energy calculations
---
 src/cctools.jl     |  41 ++--
 src/decomptools.jl |  22 +++
 src/dfcc.jl        | 459 +++++++++++++++++++++++++++++++++++++--------
 src/options.jl     |  11 ++
 src/tensortools.jl |  58 ++++++
 test/df_hf.jl      |   6 +-
 6 files changed, 502 insertions(+), 95 deletions(-)

diff --git a/src/cctools.jl b/src/cctools.jl
index 2b270d1..038e6c0 100644
--- a/src/cctools.jl
+++ b/src/cctools.jl
@@ -148,19 +148,26 @@ function update_doubles!(EC::ECInfo, T2a, T2b, T2ab, R2a, R2b, R2ab)
 end
 
 """
-    update_deco_doubles(EC, R2, use_shift=true)
+    update_deco_doubles(EC, R2; use_shift=true)
 
   Update decomposed doubles amplitudes.
+  
+  If `R2` is ``R^{ij}_{ab}``, the update is calculated using
+  `update_doubles(EC, R2, use_shift=use_shift)`.
 """
-function update_deco_doubles(EC, R2, use_shift=true)
-  shift = use_shift ? EC.options.cc.shiftp : 0.0
-  ΔT2 = deepcopy(R2)
-  ϵX = load(EC,"e_X")
-  for I ∈ CartesianIndices(ΔT2)
-    X,Y = Tuple(I)
-    ΔT2[I] /= -(ϵX[X] + ϵX[Y] + shift)
+function update_deco_doubles(EC, R2; use_shift=true)
+  if ndims(R2) == 4
+    return update_doubles(EC, R2; use_shift)
+  else
+    shift = use_shift ? EC.options.cc.shiftp : 0.0
+    ΔT2 = deepcopy(R2)
+    ϵX = load(EC,"e_X")
+    for I ∈ CartesianIndices(ΔT2)
+      X,Y = Tuple(I)
+      ΔT2[I] /= -(ϵX[X] + ϵX[Y] + shift)
+    end
+    return ΔT2
   end
-  return ΔT2
 end
 
 """
@@ -234,18 +241,24 @@ end
 """
     calc_deco_doubles_norm(T2, tT2=Float64[])
 
-  Calculate a *simple* norm of doubles (without contravariant!)
+  Calculate squared norm of doubles (for decomposed doubles: without contravariant!)
+  T2 are decomposed doubles amplitudes `T2[X,Y]`=``T_{XY}`` or
+  full doubles amplitudes `T2[a,b,i,j]`=``T^{ij}_{ab}``. 
   
   If the contravariant amplitude `tT2` is provided, 
   the norm will be calculated as ``T_{XY} T̃_{XY}``.
 """
 function calc_deco_doubles_norm(T2, tT2=Float64[])
-  if length(tT2) > 0
-    @tensoropt NormT2 = T2[X,Y] * tT2[X,Y]
+  if ndims(T2) == 4
+    normT2 = calc_doubles_norm(T2)
   else
-    @tensoropt NormT2 = T2[X,Y] * T2[X,Y]
+    if length(tT2) > 0
+      @tensoropt normT2 = T2[X,Y] * tT2[X,Y]
+    else
+      @tensoropt normT2 = T2[X,Y] * T2[X,Y]
+    end
   end
-  return NormT2
+  return normT2
 end
 
 """
diff --git a/src/decomptools.jl b/src/decomptools.jl
index 131dfd9..7bd669e 100644
--- a/src/decomptools.jl
+++ b/src/decomptools.jl
@@ -85,6 +85,28 @@ function svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
   return reshape(U[:,1:naux], (nvirt,nocc,naux))
 end
 
+"""
+    svd_decompose(Amat, tol = 1e-6)
+
+  SVD-decompose `A[ξ,ξ']` as ``U^{X}_{ξ} S_X δ_{XY} V^{Y}_{ξ'}``.
+  Return ``U^{X}_{ξ}`` as `U[ξ,X]` for ``S_X`` > `tol`
+"""
+function svd_decompose(Amat, tol = 1e-6)
+  U, S, = svd(Amat)
+  # display(S)
+  naux = 0
+  for s in S
+    if s > tol
+      naux += 1
+    else
+      break
+    end
+  end
+  # display(S[1:naux])
+  println("SVD-basis size: ",naux)
+  return U[:,1:naux], S[1:naux]
+end
+
 """
     iter_svd_decompose(Amat, nvirt, nocc, naux)
 
diff --git a/src/dfcc.jl b/src/dfcc.jl
index 586e039..a687d48 100644
--- a/src/dfcc.jl
+++ b/src/dfcc.jl
@@ -18,49 +18,65 @@ using ..ElemCo.DIIS
 export calc_dressed_3idx, calc_svd_dc
 
 """
-    get_vˣˣ(EC::ECInfo)
+    get_tildevˣˣ(EC::ECInfo)
 
-  Return ``v^{XY} = v^{XL} v^{YL'}δ_{LL'}``
-  with ``v^{XL} = v_k^{cL} U^{kX}_c``. 
+  Return ``\\tilde v^{XY} = U^{kX}_c U^{lX}_d (2 v_{kl}^{cd} - v_{lk}^{cd} )``
+  with ``v_{kl}^{cd} = v_k^{cL} v_l^{dL'}δ_{LL'}``. 
 
-  The integrals will be read from file `d_^XX`. 
+  The integrals will be read from file `td_^XX`. 
   If the file does not exist, the integrals will be calculated
-  and stored in file `d_^XX`. 
+  and stored in file `td_^XX`. 
   v_k^{cL} and U^{kX}_c are read from files `d_ovL` and `C_voX`.
 """
-function get_vˣˣ(EC::ECInfo)
-  if file_exists(EC, "d_^XX") 
-    return load(EC, "d_^XX")
+function get_tildevˣˣ(EC::ECInfo)
+  if file_exists(EC, "td_^XX") 
+    return load(EC, "td_^XX")
   end
   if !file_exists(EC, "d_ovL") || !file_exists(EC, "C_voX")
     error("Files d_ovL or C_voX do not exist!")
   end
   UvoX = load(EC, "C_voX")
   ovLfile, ovL = mmap(EC, "d_ovL")
-  nL = size(ovL, 3)
-  nX = size(UvoX, 3)
-  vxx = zeros(nX, nX)
+
+  nocc, nvirt, nL = size(ovL)
   LBlks = get_auxblks(nL)
+  vdagger_vvoo = zeros(nvirt,nvirt,nocc,nocc)
   for L in LBlks
     V_ovL = @view ovL[:,:,L]
-    @tensoropt W_XL[X,L] := UvoX[b,j,X] * V_ovL[j,b,L]
-    @tensoropt vxx[X,Y] += W_XL[X,L] * W_XL[Y,L]
+    @tensoropt vdagger_vvoo[a,b,i,j] += V_ovL[i,a,L] * V_ovL[j,b,L]
   end
   close(ovLfile)
-  save(EC, "d_^XX", vxx)
+  @tensoropt vxx[X,Y] := (2.0*vdagger_vvoo[a,b,i,j] - vdagger_vvoo[a,b,j,i]) * UvoX[a,i,X] * UvoX[b,j,Y]
+  save(EC, "td_^XX", vxx)
   return vxx
 end
 
 """
-    calc_deco_hylleraas(EC::ECInfo, T1, tT2, R1, R2)
+    calc_deco_hylleraas(EC::ECInfo, T1, T2, R1, R2)
 
   Calculate closed-shell singles and doubles Hylleraas energy
-  using contravariant decomposed doubles amplitudes `tT2`=``\\tilde T_{XY}``.
+  using contravariant decomposed doubles amplitudes `T2`=``T_{XY}``
+  or full contravariant doubles amplitude `T2`=``T^{ij}_{ab}``.
 """
-function calc_deco_hylleraas(EC::ECInfo, T1, tT2, R1, R2)
+function calc_deco_hylleraas(EC::ECInfo, T1, T2, R1, R2)
   SP = EC.space
-  vxx = get_vˣˣ(EC)
-  @tensoropt ET2 = tT2[X,Y] * (vxx[X,Y] + R2[X,Y])
+  full_t2 = true
+  if ndims(T2) == 2
+    full_t2 = false
+  elseif ndims(T2) != 4
+    error("Wrong dimensionality of T2!")
+  end
+  if full_t2
+    ovL = load(EC, "d_ovL")
+    @tensoropt ET2 = (2.0 * T2[a,b,i,j] - T2[a,b,j,i]) * (R2[a,b,i,j] + ovL[i,a,L] * ovL[j,b,L])
+    ovL = nothing
+  else
+    vxx = get_tildevˣˣ(EC)
+    @tensoropt ET2 = T2[X,Y] * (vxx[X,Y] + 2.0*R2[X,Y])
+    UvoX = load(EC, "C_voX")
+    @tensoropt ET2 -= T2[X,Y] * ((((R2[X',Y'] * UvoX[a,i,X']) * UvoX[b,j,Y']) * UvoX[a,j,X]) * UvoX[b,i,Y])
+    UvoX = nothing
+  end
   if length(T1) > 0
     dfock = load(EC, "df_mm")
     fov = dfock[SP['o'],SP['v']] + load(EC,"f_mm")[SP['o'],SP['v']] # undressed part should be with factor two
@@ -71,14 +87,36 @@ function calc_deco_hylleraas(EC::ECInfo, T1, tT2, R1, R2)
 end
 
 """
-    calc_deco_doubles_energy(EC::ECInfo, tT2)
+    calc_deco_doubles_energy(EC::ECInfo, T2)
 
   Calculate closed-shell doubles energy
-  using contravariant decomposed doubles amplitudes `tT2`=``\\tilde T_{XY}``.
+  using decomposed doubles amplitudes `T2`=``T_{XY}``
+  or `T2`=``T^{ij}_{ab}`` using density-fitted integrals.
+"""
+function calc_deco_doubles_energy(EC::ECInfo, T2)
+  if ndims(T2) == 4
+    return calc_df_doubles_energy(EC, T2)
+  elseif ndims(T2) == 2
+    tvxx = get_tildevˣˣ(EC)
+    @tensoropt ET2 = T2[X,Y] * tvxx[X,Y]
+    return ET2
+  else
+    error("Wrong dimensionality of T2: ", ndims(T2))
+  end
+end
+
+"""
+    calc_df_doubles_energy(EC::ECInfo, T2)
+
+  Calculate closed-shell doubles energy using DF integrals 
+  and `T2[a,b,i,j]` = ``T^{ij}_{ab}``.
 """
-function calc_deco_doubles_energy(EC::ECInfo, tT2)
-  vxx = get_vˣˣ(EC)
-  @tensoropt ET2 = tT2[X,Y] * vxx[X,Y]
+function calc_df_doubles_energy(EC::ECInfo, T2)
+  if !file_exists(EC, "d_ovL")
+    error("File d_ovL does not exist!")
+  end
+  ovL = load(EC, "d_ovL")
+  @tensoropt ET2 = (2.0*T2[a,b,i,j] - T2[a,b,j,i]) * (ovL[i,a,L] * ovL[j,b,L])
   return ET2
 end
 
@@ -217,20 +255,44 @@ end
   The orbital energy differences are saved in file `e_X`.
   The SVD-coefficients ``U^{iX}_a`` are saved in file `C_voX`.
   The starting guess for doubles ``T_{XY}`` is saved in file `T_XX`.
+  Return full MP2 correlation energy (using the imaginary shift).
 """
 function calc_doubles_decomposition_without_doubles(EC::ECInfo)
-  println("decomposition without doubles")
+  println("decomposition without doubles using threshold ", EC.options.cc.ampsvdtol)
   nocc = n_occ_orbs(EC)
   nvirt = n_virt_orbs(EC)
   SP = EC.space
   # first approximation for U^{iX}_a from 3-index integrals v_a^{iL} 
   # TODO: add shifted Laplace transform!
-  mmPfile, mmP = mmap(EC, "mmL")
-  voL = mmP[SP['v'],SP['o'],:]
-  nL = size(voL, 3)
-  close(mmPfile)
-  tol2 = EC.options.cc.ampsvdtol*0.01
-  UaiX = svd_decompose(reshape(voL, (nvirt*nocc,nL)), nvirt, nocc, tol2)
+  mmLfile, mmL = mmap(EC, "mmL")
+  nL = size(mmL, 3)
+  tol2 = (EC.options.cc.ampsvdtol*0.01)
+  voL = mmL[SP['v'],SP['o'],:]
+  shifti = EC.options.cc.deco_ishiftp
+  fullEMP2 = calc_MP2_from_3idx(EC, voL, shifti)
+  if shifti ≈ 0.0
+    println("MP2 correlation energy: ", fullEMP2)
+  else
+    println("MP2 imaginary shift for decomposition: ", shifti)
+    println("MP2 imaginary shifted correlation energy: ", fullEMP2)
+  end
+  calc_T2 = (EC.options.cc.decompose_full_doubles || EC.options.cc.use_full_t2)
+  if calc_T2
+    T2 = calc_MP2_amplitudes_from_3idx(EC, voL, shifti)
+  end
+  if EC.options.cc.use_full_t2
+    save(EC, "T_vvoo", T2)
+  end
+  if EC.options.cc.decompose_full_doubles
+    println("decompose full MP2 doubles (can be slow!)")
+    UaiX = svd_decompose(reshape(T2, (nvirt*nocc,nvirt*nocc)), nvirt, nocc, tol2)
+  else
+    UaiX = svd_decompose(reshape(voL, (nvirt*nocc,nL)), nvirt, nocc, tol2)
+  end
+  if calc_T2
+    T2 = nothing
+  end
+  # UaiX = calc_3idx_svd_decomposition(EC, voL) 
   ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
   # calculate rhs: v_{aX}^{i} = v_a^{iL} 𝟙_{LL} v_b^{jL} (U_b^{jX})^† 
   @tensoropt voX[a,i,X] := voL[a,i,L] * (voL[b,j,L] * UaiX[b,j,X])
@@ -238,7 +300,6 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo)
   # T^i_{aX} = -v_{aX}^{i} * (ϵ_a - ϵ_i + ϵ_X)/((ϵ_a - ϵ_i - ϵ_X)^2 + ω)
   # TODO: use a better method than MP2
   ϵo, ϵv = orbital_energies(EC)
-  shifti = EC.options.cc.deco_ishiftp
   for I ∈ CartesianIndices(voX)
     a,i,X = Tuple(I)
     den = ϵX[X] + ϵv[a] - ϵo[i]
@@ -255,7 +316,6 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo)
   # calc starting guess for T_XY
   @tensoropt v_XL[X,L] := UaiX[a,i,X] * voL[a,i,L]
   @tensoropt v_XX[X,Y] := v_XL[X,L] * v_XL[Y,L]
-  shifti = EC.options.cc.deco_ishiftp
   for I ∈ CartesianIndices(v_XX)
     X,Y = Tuple(I)
     den = ϵX[X] + ϵX[Y]
@@ -263,34 +323,166 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo)
   end
   save(EC, "T_XX", v_XX)
   # save(EC, "T_XX", zeros(size(v_XX)))
+  return fullEMP2
+end
+
+"""
+    calc_3idx_svd_decomposition(EC::ECInfo, full_voL::AbstractArray)
+
+  Calculate ``U^{iX}_a`` from ``v_a^{iL}`` using SVD.
+
+  Version without holding all ``v_a^{iL}`` integrals in memory.
+  `full_voL` is the full 3-index integral ``v_a^{iL}`` (can be mmaped).
+"""
+function calc_3idx_svd_decomposition(EC::ECInfo, full_voL::AbstractArray)
+  W_LL = zeros(nL,nL)
+  # generate ``W^{LL'} = v_a^{iL} v_a^{iL'}`` for SVD
+  oBlks = get_spaceblocks(1:length(SP['o']))
+  for oblk in oBlks
+    voL = full_voL[:,oblk,:]
+    @tensoropt W_LL[L,L'] += voL[a,i,L] * voL[a,i,L']
+  end
+  # decompose W^{LL'} = V_{LX} Σ^{XX'} V^†_{X'L}
+  Vmat, Σ = svd_decompose(W_LL, tol2)
+  # calculate U^{iX}_a = v_a^{iL} V_{LX} Σ^{-1/2}_{XX}
+  LBlks = get_auxblks(nL)
+  nX = length(Σ)
+  UaiX = zeros(nvirt,nocc,nX)
+  for L in LBlks
+    voL = full_voL[:,:,L]
+    @tensoropt UaiX[a,i,X] += voL[a,i,L] * Vmat[L,:][L,X] 
+  end
+  UaiX = reshape(reshape(UaiX, nvirt*nocc, nX) ./= sqrt.(Σ)', nvirt, nocc, nX)
+  return UaiX
+end
+
+
+"""
+    calc_MP2_from_3idx(EC::ECInfo, voL::AbstractArray, ishift)
+
+  Calculate MP2 energy from ``v_a^{iL}``.
+  
+  The imaginary shift ishift is used in the denominator in the calculation of the MP2 amplitudes.
+"""
+function calc_MP2_from_3idx(EC::ECInfo, voL::AbstractArray, ishift)
+  @tensoropt vvoo[a,b,i,j] := voL[a,i,L] * voL[b,j,L]
+  ϵo, ϵv = orbital_energies(EC)
+  nocc = length(ϵo)
+  nvirt = length(ϵv)
+  EMP2 = 0.0
+  t_vvo = zeros(nvirt,nvirt,nocc)
+  for j = 1:nocc
+    vvo = @view vvoo[:,:,:,j]
+    if ishift ≈ 0.0
+      for I ∈ CartesianIndices(vvo)
+        a,b,i = Tuple(I)
+        den = -ϵv[a] - ϵv[b] + ϵo[i] + ϵo[j]
+        t_vvo[I] = vvo[I] / den
+      end
+    else
+      for I ∈ CartesianIndices(vvo)
+        a,b,i = Tuple(I)
+        den = -ϵv[a] - ϵv[b] + ϵo[i] + ϵo[j]
+        t_vvo[I] = vvo[I] * den/(den^2 + ishift)
+      end
+    end
+    @tensoropt EMP2 += vvo[a,b,i] * (2.0*t_vvo[a,b,i]-t_vvo[b,a,i])
+  end
+  return EMP2
+end
+
+"""
+    calc_MP2_amplitudes_from_3idx(EC::ECInfo, voL::AbstractArray, ishift)
+
+  Calculate MP2 amplitudes from ``v_a^{iL}``.
+  
+  The imaginary shift ishift is used in the denominator in the calculation of the MP2 amplitudes.
+"""
+function calc_MP2_amplitudes_from_3idx(EC::ECInfo, voL::AbstractArray, ishift)
+  @tensoropt vvoo[a,b,i,j] := voL[a,i,L] * voL[b,j,L]
+  ϵo, ϵv = orbital_energies(EC)
+  if ishift ≈ 0.0
+    for I ∈ CartesianIndices(vvoo)
+      a,b,i,j = Tuple(I)
+      den = -ϵv[a] - ϵv[b] + ϵo[i] + ϵo[j]
+      vvoo[I] /= den
+    end
+  else
+    for I ∈ CartesianIndices(vvoo)
+      a,b,i,j = Tuple(I)
+      den = -ϵv[a] - ϵv[b] + ϵo[i] + ϵo[j]
+      vvoo[I] *= den/(den^2 + ishift)
+    end
+  end
+  return vvoo
 end
 
 """
-    contravariant_deco_doubles(EC::ECInfo, T2)
+    contravariant_deco_doubles(EC::ECInfo, T2, projx=false)
 
   Calculate contravariant doubles amplitudes
-  ``T̃_{XY} = U^{†a}_{iX} U^{†b}_{jY} T̃^{ij}_{ab}``
-  with ``T̃^{ij}_{ab} = 2T^{ij}_{ab} - T^{ij}_{ba}`` and
+  ``T̃^{ij}_{ab} = 2T^{ij}_{ab} - T^{ij}_{ba}``
+   with
   ``T^{ij}_{ab} = U^{iX}_a U^{jY}_b T_{XY}``.
+  If `projx` is true, the projected exchange is returned:
+  ``T̃_{XY} = U^{†a}_{iX} U^{†b}_{jY} T̃^{ij}_{ab}``
 """
-function contravariant_deco_doubles(EC::ECInfo, T2)
+function contravariant_deco_doubles(EC::ECInfo, T2, projx=false)
   UvoX = load(EC, "C_voX")
   # calc T^{ij}_{ab} = U^{iX}_a U^{jY}_b T_{XY}
   @tensoropt Tabij[a,b,i,j] := UvoX[a,i,X] * (UvoX[b,j,Y] * T2[X,Y])
-  # calc \tilde T_{XY}
-  @tensoropt tT2[X,Y] := (2.0 * Tabij[a,b,i,j] - Tabij[b,a,i,j])*UvoX[a,i,X]*UvoX[b,j,Y]
+  if projx
+    # calc \tilde T_{XY}
+    @tensoropt tT2[X,Y] := (2.0 * Tabij[a,b,i,j] - Tabij[b,a,i,j])*UvoX[a,i,X]*UvoX[b,j,Y]
+  else
+    @tensoropt tT2[a,b,i,j] := 2.0 * Tabij[a,b,i,j] - Tabij[b,a,i,j]
+  end
   return tT2
 end
 
 """
-    calc_svd_dcsd_residual(EC::ECInfo, T1, T2, tT2)
+    calc_vᵥᵒˣ(EC::ECInfo)
+
+  Calculate ``\\hat v_a^{iX} = \\hat v_{ak}^{ci} U^{kX}_c`` 
+  with ``\\hat v_{ak}^{ci} = \\hat v_a^{cL} \\hat v_k^{iL}`` 
+  and ``U^{kX}_c`` from file `C_voX`.
+"""
+function calc_vᵥᵒˣ(EC::ECInfo)
+  if !file_exists(EC, "C_voX")
+    error("File C_voX does not exist!")
+  end
+  vvLfile, vvL = mmap(EC, "d_vvL")
+  ooLfile, ooL = mmap(EC, "d_ooL")
+  nL = size(vvL, 3)
+  nocc = size(ooL,1)
+  nvirt = size(vvL,1)
+  vvoo = zeros(nvirt,nvirt,nocc,nocc) 
+  LBlks = get_auxblks(nL)
+  for L in LBlks
+    V_vvL = @view vvL[:,:,L]
+    V_ooL = @view ooL[:,:,L]
+    # ``v_{ak}^{ci} = v_a^{cL} v_k^{iL}``
+    @tensoropt vvoo[a,c,k,i] += V_vvL[a,c,L] * V_ooL[k,i,L]
+  end
+  close(vvLfile)
+  close(ooLfile)
+  UvoX = load(EC, "C_voX")
+  @tensoropt v_voX[a,i,X] := vvoo[a,c,k,i] * UvoX[c,k,X]
+  return v_voX
+end
+
+
+"""
+    calc_svd_dcsd_residual(EC::ECInfo, T1, T2)
 
   Calculate decomposed closed-shell DCSD residual with
   ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}`` and
   ``R_{XY}=U^{iX†}_a U^{jY†}_b R^{ij}_{ab}``.
-  `tT2` contains contravariant amplitudes ``\\tilde T_{XY}`.
+  `T2` contains decomposed amplitudes ``T_{XY}` or full amplitudes ``T^{ij}_{ab}``.
+ 
+  If `T2` is ``T^{ij}_{ab}``, the residual is also returned in full form.
 """
-function calc_svd_dcsd_residual(EC::ECInfo, T1, T2, tT2)
+function calc_svd_dcsd_residual(EC::ECInfo, T1, T2)
   t1 = time_ns()
   if length(T1) > 0
     #get dressed integrals
@@ -298,6 +490,31 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2, tT2)
     dress_df_fock(EC, T1)
     t1 = print_time(EC, t1, "dressed 3-idx integrals", 2)
   end
+  UvoX = load(EC, "C_voX")
+  use_projected_exchange = EC.options.cc.use_projx
+  project_amps_vovo_t2 = EC.options.cc.project_vovo_t2 < 2
+
+  if ndims(T2) == 4
+    # T2 and R2 are full amplitudes/residuals ``T/R^{ij}_{ab}``
+    full_t2 = true
+    full_tt2 = true
+    # project amplitudes onto SVD-basis
+    @tensoropt dT2[X,Y] := (T2[a,b,i,j] * UvoX[a,i,X]) * UvoX[b,j,Y]
+    @tensoropt tT2[a,b,i,j] := 2.0 * T2[a,b,i,j] - T2[a,b,j,i]
+    if use_projected_exchange
+      error("Projected exchange not implemented for full T2!")
+    end
+  elseif ndims(T2) == 2
+    # T2 and R2 are decomposed amplitudes/residuals ``T/R_{XY}``
+    full_t2 = false
+    # if use_projected_exchange: the contravariant amplitudes are projected
+    # onto the SVD-basis
+    full_tt2 = !use_projected_exchange
+    dT2 = T2
+    tT2 = contravariant_deco_doubles(EC, T2, use_projected_exchange)
+  else
+    error("Wrong dimensionality of T2!")
+  end
   SP = EC.space
   dfock = load(EC, "df_mm")
   if length(T1) > 0
@@ -306,18 +523,29 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2, tT2)
     R1 = Float64[]
   end
   R2 = zeros(size(T2))
-  UvoX = load(EC, "C_voX")
+  if full_t2
+    dR2 = zeros(size(dT2))
+  else
+    dR2 = R2
+  end
   x_vv = dfock[SP['v'],SP['v']]
   x_oo = dfock[SP['o'],SP['o']]
   voLfile, voL = mmap(EC, "d_voL")
   ovLfile, ovL = mmap(EC, "d_ovL")
+  # if project_amps_vovo_t2: ``v_a^{iX} = v_a^{kXL} v_{k}^{iL}``
+  # otherwise: ``v_{kX}^{c} = v_{iX}^{cL} v_{k}^{iL}``    
   v_voX = zeros(size(UvoX))
   vvLfile, vvL = mmap(EC, "d_vvL")
   ooLfile, ooL = mmap(EC, "d_ooL")
   f_ov = dfock[SP['o'],SP['v']]
   if length(R1) > 0
-    # ``R^i_a += f_k^c U^{kX}_c \tilde T_{XY} U^{iY}_{a}``
-    @tensoropt R1[a,i] += (f_ov[k,c] * UvoX[c,k,X]) * tT2[X,Y] * UvoX[a,i,Y]
+    if full_tt2
+      # ``R^i_a += f_k^c \tilde T^{ik}_{ac}``
+      @tensoropt R1[a,i] += f_ov[k,c] * tT2[a,c,i,k]
+    else
+      # ``R^i_a += f_k^c U^{kX}_c \tilde T_{XY} U^{iY}_{a}``
+      @tensoropt R1[a,i] += (f_ov[k,c] * UvoX[c,k,X]) * tT2[X,Y] * UvoX[a,i,Y]
+    end
   end
   f_ov = nothing
   nL = size(voL, 3)
@@ -326,19 +554,35 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2, tT2)
   XBlks = get_auxblks(nX)
   for L in LBlks
     V_ovL = @view ovL[:,:,L]
-    # ``Y_X^L = (v_k^{cL} U^{kY}_c) \tilde T_{XY}``) 
-    @tensoropt W_XL[X,L] := (UvoX[b,j,Y] * V_ovL[j,b,L]) * tT2[X,Y] 
-    # ``Y_a^{kL} = Y_X^L U^{kX}_a``
-    @tensoropt Y_voL[a,k,L] := UvoX[a,k,X] * W_XL[X,L]
+    if full_tt2
+      # ``Y_a^{iL} = v_k^{cL} \tilde T^{ik}_{ac}``
+      @tensoropt Y_voL[a,i,L] := V_ovL[k,c,L] * tT2[a,c,i,k] 
+      if !full_t2
+        # ``Y_X^L = Y_a^{iL} U^{†a}_{iX}`` 
+        @tensoropt W_XL[X,L] := Y_voL[a,i,L] * UvoX[a,i,X]
+      end
+    else
+      # ``Y_X^L = (v_k^{cL} U^{kY}_c) \tilde T_{XY}``) 
+      @tensoropt W_XL[X,L] := (UvoX[b,j,Y] * V_ovL[j,b,L]) * tT2[X,Y] 
+      # ``Y_a^{kL} = Y_X^L U^{kX}_a``
+      @tensoropt Y_voL[a,k,L] := UvoX[a,k,X] * W_XL[X,L]
+    end
     # ``x_a^c -= 0.5 Y_a^{kL} v_k^{cL}``
     @tensoropt x_vv[a,c] -= 0.5 * Y_voL[a,k,L] * V_ovL[k,c,L]
     # ``x_k^i += 0.5 Y_c^{iL} v_k^{cL}``
     @tensoropt x_oo[k,i] += 0.5 * Y_voL[c,i,L] * V_ovL[k,c,L]
     # ``v_X^L = U^{†a}_{iX} v_a^{iL}``
     V_voL = @view voL[:,:,L]
-    @tensoropt W_XL[X,L] += V_voL[a,i,L] * UvoX[a,i,X]
-    # ``R_{XY} += (v+Y)^L_X (v+Y)^{L'}_Y δ_{LL'}``
-    @tensoropt R2[X,Y] += W_XL[X,L] * W_XL[Y,L]
+    if full_t2
+      @tensoropt vY_voL[a,i,L] := V_voL[a,i,L] + Y_voL[a,i,L]
+      # ``R^{ij}_{ab} += (v+Y)_a^{iL} (v+Y)_b^{jL'}_Y δ_{LL'}``
+      @tensoropt R2[a,b,i,j] += vY_voL[a,i,L] * vY_voL[b,j,L]
+      vY_voL = nothing
+    else
+      @tensoropt W_XL[X,L] += V_voL[a,i,L] * UvoX[a,i,X]
+      # ``R_{XY} += (v+Y)^L_X (v+Y)^{L'}_Y δ_{LL'}``
+      @tensoropt R2[X,Y] += W_XL[X,L] * W_XL[Y,L]
+    end
 
     V_vvL = @view vvL[:,:,L]
     V_ooL = @view ooL[:,:,L]
@@ -348,31 +592,77 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2, tT2)
       # ``R^i_a -= v_k^{iL} Y_a^{kL}``
       @tensoropt R1[a,i] -= V_ooL[k,i,L] * Y_voL[a,k,L]
     end
-    # ``v_X^{X'L}`` as v[X',L,X]
     v_XLX = zeros(nX,length(L),nX)
-    for X in XBlks
-      V_UvoX = @view UvoX[:,:,X]
-      V_v_voX = @view v_voX[:,:,X]
-      V_v_XLX = @view v_XLX[:,:,X]
-      # ``v_{kX}^{cL} = v_a^{cL} U^{†a}_{kX}``
-      @tensoropt v_oXvL[k,X,c,L] := V_vvL[a,c,L] * V_UvoX[a,k,X]
-      # ``v_{kX}^{c} = v_{iX}^{cL} v_{k}^{iL}``    
-      @tensoropt V_v_voX[c,k,X] += v_oXvL[i,X,c,L] * V_ooL[k,i,L]
-      # ``v_X^{X'L} = (v_{kX}^{cL} - v_k^{iL} U^{†c}_{iX}) U^{kX'}_c``
-      @tensoropt V_v_XLX[X',L,X] = (v_oXvL[k,X,c,L] - V_ooL[k,i,L] * V_UvoX[c,i,X]) * UvoX[c,k,X']
+    if project_amps_vovo_t2
+      # ``v_{X'}^{XL}`` as v[X',L,X]
+      for X in XBlks
+        V_UvoX = @view UvoX[:,:,X]
+        V_v_voX = @view v_voX[:,:,X]
+        V_v_XLX = @view v_XLX[:,:,X]
+        # ``v_a^{kXL} = v_a^{cL} U^{kX}_{c}``
+        @tensoropt v_voXL[a,k,X,L] := V_vvL[a,c,L] * V_UvoX[c,k,X]
+        # ``v_a^{iX} = v_a^{kXL} v_{k}^{iL}``    
+        @tensoropt V_v_voX[a,i,X] += v_voXL[a,k,X,L] * V_ooL[k,i,L]
+        # ``v_{X'}^{XL} = (v_a^{iXL} - v_k^{iL} U^{kX}_a) U^{†a}_{iX'}``
+        @tensoropt V_v_XLX[X',L,X] = (v_voXL[a,i,X,L] - V_ooL[k,i,L] * V_UvoX[a,k,X]) * UvoX[a,i,X'] 
+      end
+      @tensoropt dR2[X,Y] += v_XLX[X,L,X'] * (dT2[X',Y'] * v_XLX[Y,L,Y'])
+    else
+      # ``v_X^{X'L}`` as v[X',L,X]
+      for X in XBlks
+        V_UvoX = @view UvoX[:,:,X]
+        V_v_voX = @view v_voX[:,:,X]
+        V_v_XLX = @view v_XLX[:,:,X]
+        # ``v_{kX}^{cL} = v_a^{cL} U^{†a}_{kX}``
+        @tensoropt v_oXvL[k,X,c,L] := V_vvL[a,c,L] * V_UvoX[a,k,X]
+        # ``v_{kX}^{c} = v_{iX}^{cL} v_{k}^{iL}``    
+        @tensoropt V_v_voX[c,k,X] += v_oXvL[i,X,c,L] * V_ooL[k,i,L]
+        # ``v_X^{X'L} = (v_{kX}^{cL} - v_k^{iL} U^{†c}_{iX}) U^{kX'}_c``
+        @tensoropt V_v_XLX[X',L,X] = (v_oXvL[k,X,c,L] - V_ooL[k,i,L] * V_UvoX[c,i,X]) * UvoX[c,k,X']
+      end
+      @tensoropt dR2[X,Y] += v_XLX[X',L,X] * (dT2[X',Y'] * v_XLX[Y',L,Y])
     end
-    @tensoropt R2[X,Y] += v_XLX[X',L,X] * (T2[X',Y'] * v_XLX[Y',L,Y])
   end
   close(voLfile)
   close(ovLfile)
   close(vvLfile)
   close(ooLfile)
-  # ``W_X^{X'} = (x_a^c U^{†a}_{kX} - x_k^i U^{†c}_{iX} - v_{kX}^c) U^{kX'}_c``
-  @tensoropt W_XX[X,X'] := (x_vv[a,c] * UvoX[a,k,X] - x_oo[k,i] * UvoX[c,i,X] - v_voX[c,k,X]) * UvoX[c,k,X']
-  v_voX = nothing
-  # ``R_{XY} += W_X^{X'} T_{X'Y} + T_{XY'} W_{Y}^{Y'}``
-  @tensoropt R2[X,Y] += W_XX[X,X'] * T2[X',Y] + T2[X,Y'] * W_XX[Y,Y']
-  W_XX = nothing
+  if full_t2
+    @tensoropt RR2[a,b,i,j] := x_vv[a,c] * T2[c,b,i,j] - x_oo[k,i] * T2[a,b,k,j]
+    if project_amps_vovo_t2
+      if EC.options.cc.project_vovo_t2 == 0
+        # project both sides
+        @tensoropt W_XX[X,X'] := v_voX[a,i,X'] * UvoX[a,i,X]
+        @tensoropt dR2[X,Y] -= W_XX[X,X'] * dT2[X',Y] + dT2[X,Y'] * W_XX[Y,Y']
+      else
+        @tensoropt RR2[a,b,i,j] -= v_voX[a,i,X] * (T2[c,b,k,j] * UvoX[c,k,X]) 
+      end
+    else
+      @tensoropt RR2[a,b,i,j] -= UvoX[a,i,X] * (T2[c,b,k,j] * v_voX[c,k,X]) 
+      if EC.options.cc.project_vovo_t2 == 3
+        # robust fitting
+        @tensoropt W_XX[X,X'] := v_voX[c,k,X] * UvoX[c,k,X']
+        @tensoropt dR2[X,Y] += W_XX[X,X'] * dT2[X',Y] + dT2[X,Y'] * W_XX[Y,Y']
+        v_voX = calc_vᵥᵒˣ(EC) 
+        @tensoropt RR2[a,b,i,j] -= v_voX[a,i,X] * (T2[c,b,k,j] * UvoX[c,k,X]) 
+      end
+    end
+    @tensoropt R2[a,b,i,j] += RR2[a,b,i,j] + RR2[b,a,j,i]
+    # project dR2 to full basis
+    @tensoropt R2[a,b,i,j] += (dR2[X,Y] * UvoX[a,i,X]) * UvoX[b,j,Y]
+  else
+    if project_amps_vovo_t2
+      # ``W_X^{X'} = (x_a^c U^{iX'}_{c} - x_k^i U^{kX'}_{a} - v_a^{iX'}) U^{†a}_{iX}``
+      @tensoropt W_XX[X,X'] := (x_vv[a,c] * UvoX[c,i,X'] - x_oo[k,i] * UvoX[a,k,X'] - v_voX[a,i,X']) * UvoX[a,i,X]
+    else
+      # ``W_X^{X'} = (x_a^c U^{†a}_{kX} - x_k^i U^{†c}_{iX} - v_{kX}^c) U^{kX'}_c``
+      @tensoropt W_XX[X,X'] := (x_vv[a,c] * UvoX[a,k,X] - x_oo[k,i] * UvoX[c,i,X] - v_voX[c,k,X]) * UvoX[c,k,X']
+    end
+    v_voX = nothing
+    # ``R_{XY} += W_X^{X'} T_{X'Y} + T_{XY'} W_{Y}^{Y'}``
+    @tensoropt R2[X,Y] += W_XX[X,X'] * T2[X',Y] + T2[X,Y'] * W_XX[Y,Y']
+    W_XX = nothing
+  end
 
   return R1, R2
 end
@@ -412,15 +702,17 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod)
   ERef = generate_DF_integrals(EC, cMO)
   println("Reference energy: ", ERef)
   println()
+
+  use_projected_exchange = EC.options.cc.use_projx
   # decomposition and starting guess
-  calc_doubles_decomposition_without_doubles(EC)
+  fullEMP2 = calc_doubles_decomposition_without_doubles(EC)
   if do_sing
     T1 = read_starting_guess4amplitudes(EC, 1)
   else
     T1 = Float64[]
-    save_pseudodressed_3idx(EC)
-    save_pseudo_dress_df_fock(EC)
   end
+  save_pseudodressed_3idx(EC)
+  save_pseudo_dress_df_fock(EC)
   diis = Diis(EC)
 
   println("Iter     SqNorm      Energy      DE          Res         Time")
@@ -430,17 +722,22 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod)
   R1 = Float64[]
   Eh = 0.0
   t0 = time_ns()
-  T2 = load(EC,"T_XX")
-  tT2 = contravariant_deco_doubles(EC, T2)
+  if EC.options.cc.use_full_t2
+    T2 = load(EC,"T_vvoo")
+  else
+    T2 = load(EC,"T_XX")
+  end
+  # calc truncated MP2 energy
+  truncEMP2 = calc_deco_doubles_energy(EC, T2)
   converged = false
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
-    R1, R2 = calc_svd_dcsd_residual(EC, T1, T2, tT2)
+    R1, R2 = calc_svd_dcsd_residual(EC, T1, T2)
     # println("R1: ", norm(R1))
     # println("R2: ", norm(R2))
     t1 = print_time(EC,t1,"ccsd residual",2)
-    Eh = calc_deco_hylleraas(EC, T1, tT2, R1, R2)
-    NormT2 = calc_deco_doubles_norm(T2, tT2)
+    Eh = calc_deco_hylleraas(EC, T1, T2, R1, R2)
+    NormT2 = calc_deco_doubles_norm(T2)
     NormR2 = calc_deco_doubles_norm(R2)
     if do_sing
       NormT1 = calc_singles_norm(T1)
@@ -449,8 +746,7 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod)
     end
     T2 += update_deco_doubles(EC, R2)
     T1, T2 = perform(diis, [T1,T2], [R1,R2])
-    tT2 = contravariant_deco_doubles(EC, T2)
-    En = calc_deco_doubles_energy(EC, tT2)
+    En = calc_deco_doubles_energy(EC, T2)
     if do_sing
       En += calc_singles_energy_using_dfock(EC, T1)
     end
@@ -474,6 +770,9 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod)
   println("$methodname correlation energy: ", Eh)
   println("$methodname total energy: ", Eh + ERef)
   println()
+  println("$methodname corrected correlation energy: ", Eh + fullEMP2 - truncEMP2)
+  println("$methodname corrected total energy: ", Eh + ERef + fullEMP2 - truncEMP2)
+  println()
   flush(stdout)
   delete_temporary_files(EC)
   draw_endline()
diff --git a/src/options.jl b/src/options.jl
index dab8794..31689d2 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -60,6 +60,17 @@ end
   deco_ishiftp::Float64 = 0.0
   """ imaginary shift for denominator in triples decomposition. """
   deco_ishiftt::Float64 = 0.0
+  """ use a projected exchange for contravariant doubles amplitudes in SVD-DCSD,
+  ``\\tilde T_{XY} = U^{†a}_{iX} U^{†b}_{jY} \\tilde T^{ij}_{ab}``. """
+  use_projx::Bool = false
+  """ use full doubles amplitudes in SVD-DCSD. 
+  The decomposition is used only for ``N^6`` scaling terms.  """
+  use_full_t2::Bool = false
+  """ what to project in ``v_{ak}^{ci} T^{kj}_{cb}`` in SVD-DCSD:
+  0: both, 1: amplitudes, 2: residual, 3: robust fit. """
+  project_vovo_t2::Int = 2
+  """ decompose full doubles amplitudes in SVD-DCSD (slow). """
+  decompose_full_doubles::Bool = false
   """ filename of orbitals (for non-fcidump calculations). """
   orbs::String = ""
   """ filename for start amplitudes. """
diff --git a/src/tensortools.jl b/src/tensortools.jl
index fba6593..fc44c40 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -8,6 +8,7 @@ using ..ElemCo.FciDump
 using ..ElemCo.MIO
 
 export save, load, mmap, newmmap, closemmap, ints1, ints2, sqrtinvchol, invchol, rotate_eigenvectors_to_real!
+export get_spaceblocks
 
 """
     save(EC::ECInfo, fname::String, a::AbstractArray, descr="tmp"; overwrite=true)
@@ -220,4 +221,61 @@ function rotate_eigenvectors_to_real!(evecs::AbstractMatrix, evals::AbstractVect
   end
 end
 
+""" 
+    get_spaceblocks(space, maxblocksize=100, strict=false)
+
+  Generate ranges for block indices for space (for loop over blocks).
+
+  `space` is a range or an array of indices. 
+  Even if `space` is non-contiguous, the blocks will be contiguous. 
+  If `strict` is true, the blocks will be of size `maxblocksize` (except for the last block and non-contiguous index-ranges).
+  Otherwise the actual block size will be as close as possible to `blocksize` such that
+  the resulting blocks are of similar size.
+"""
+function get_spaceblocks(space, maxblocksize=100, strict=false)
+  if length(space) == 0
+    return []
+  end
+  if last(space) - first(space) + 1 == length(space)
+    # contiguous
+    cblks = [ first(space):last(space) ]
+  else
+    # create an array of contiguous ranges
+    cblks = []
+    begr = first(space)
+    endr = begr - 1
+    for idx in space
+      if idx == endr + 1
+        endr = idx
+      else
+        push!(cblks, begr:endr)
+        endr = begr = idx
+      end 
+    end
+    push!(cblks, begr:endr)
+  end  
+
+  allblks = []
+  for range in cblks
+    nblks = length(range) ÷ maxblocksize
+    if nblks*maxblocksize < length(range)
+      nblks += 1
+    end
+    if strict 
+      blks = [ (i-1)*maxblocksize+first(range) : ((i == nblks) ? last(range) : i*maxblocksize+first(range)-1) for i in 1:nblks ]
+    else
+      blocksize = length(range) ÷ nblks
+      n_largeblks = mod(length(range), nblks)
+      blks = [ (i-1)*(blocksize+1)+first(range) : i*(blocksize+1)+first(range)-1 for i in 1:n_largeblks ]
+      start = n_largeblks*(blocksize+1)+first(range)
+      for i = n_largeblks+1:nblks
+        push!(blks, start:start+blocksize-1)
+        start += blocksize
+      end
+    end
+    append!(allblks, blks)
+  end
+  return allblks
+end
+
 end #module
diff --git a/test/df_hf.jl b/test/df_hf.jl
index 3f970f9..5385a51 100644
--- a/test/df_hf.jl
+++ b/test/df_hf.jl
@@ -3,7 +3,8 @@ epsilon    =   1.e-6
 EHF_test   = -76.02253606201079
 EMP2_test  =  -0.20694998731941067
 EDCSD_test =  -0.22117576578925288
-ESVDDCSD_test =  -0.22132558814564818
+ESVDDCSD_test =  -0.22231068880187185
+ESVDDCSD_ft_test =  -0.2220077932610367
 
 try
   using ElemCo.MSystem
@@ -42,5 +43,8 @@ rm(fcidump)
 
 ESVDDCSD = calc_svd_dc(EC, "dcsd")
 @test abs(ESVDDCSD-ESVDDCSD_test) < epsilon
+EC.options.cc.use_full_t2=true
+ESVDDCSD_ft = calc_svd_dc(EC, "dcsd")
+@test abs(ESVDDCSD_ft-ESVDDCSD_ft_test) < epsilon
 
 end

From 5e96c77315c1be3beb8a7d5890efaf6074e5d9f2 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 22 Sep 2023 13:50:15 +0200
Subject: [PATCH 143/213] Add example how to run dcsd for all folders
 containing FCIDUMP

---
 examples/dcsd.jl | 29 +++++++++++++++++++++++++++++
 src/ElemCo.jl    |  5 +++++
 2 files changed, 34 insertions(+)
 create mode 100644 examples/dcsd.jl

diff --git a/examples/dcsd.jl b/examples/dcsd.jl
new file mode 100644
index 0000000..2c76967
--- /dev/null
+++ b/examples/dcsd.jl
@@ -0,0 +1,29 @@
+# example: calculate DCSD for all FCIDUMPs in "./*/" folders
+# create a symbolic link in the current directory pointing the ElemCo.jl-devel folder
+# ln -s <path-to-ElemCo.jl-devel-folder> .
+
+include("ElemCo.jl-devel/src/ElemCo.jl")
+using .ElemCo
+
+# if non-empty list: calculate only specified folders
+calc_only = []
+# don't calculate the following folders
+dont_calc = ["ElemCo.jl-devel"]
+for dir in readdir()
+  if length(calc_only) > 0 && dir ∉ calc_only
+    continue
+  end
+  if !isdir(dir) || dir in dont_calc
+    continue
+  end
+  println(dir)
+  cd(dir)
+  fcidump = "FCIDUMP"
+  output = "dcsd.out"
+  redirect_stdio(stdout=output) do
+    @cc dcsd fcidump="FCIDUMP"
+  end
+  cd("..")
+end
+
+
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 39f79b5..1b9c1e5 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -192,6 +192,11 @@ macro cc(method, kwargs...)
   ekwa = [esc(a) for a in kwargs]
   if kwarg_provided_in_macro(kwargs, :fcidump)
     return quote
+      try
+        $(esc(:EC)).ignore_error
+      catch
+        global $(esc(:EC)) = ECInfo()
+      end
       ECdriver($(esc(:EC)), $(esc(strmethod)); $(ekwa...))
     end
   else

From 69c6af32238728e5d934ab9e93f67390adea215e Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 22 Sep 2023 14:06:04 +0200
Subject: [PATCH 144/213] Fix EC setup for fcidump calculations

---
 examples/dcsd.jl |  1 -
 src/ElemCo.jl    | 16 +++++++++-------
 2 files changed, 9 insertions(+), 8 deletions(-)

diff --git a/examples/dcsd.jl b/examples/dcsd.jl
index 2c76967..7417feb 100644
--- a/examples/dcsd.jl
+++ b/examples/dcsd.jl
@@ -18,7 +18,6 @@ for dir in readdir()
   end
   println(dir)
   cd(dir)
-  fcidump = "FCIDUMP"
   output = "dcsd.out"
   redirect_stdio(stdout=output) do
     @cc dcsd fcidump="FCIDUMP"
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 1b9c1e5..732d2c6 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -64,6 +64,8 @@ export @ECsetup, @tryECsetup, @opt, @run, @dfhf, @dfints, @cc, @svdcc
     @ECsetup()
 
   Setup `EC::ECInfo` from variables `geometry::String` and `basis::Dict{String,Any}`.
+  If `EC` is already setup, it will be overwritten.
+  If `EC` cannot be setup, it will be set to `ECInfo()`.
 
   # Examples
 ```julia
@@ -77,8 +79,12 @@ Occupied orbitals:[1]
 """
 macro ECsetup()
   return quote
-    global $(esc(:EC)) = ECInfo(ms=MSys($(esc(:geometry)),$(esc(:basis))))
-    setup!($(esc(:EC)))
+    try
+      global $(esc(:EC)) = ECInfo(ms=MSys($(esc(:geometry)),$(esc(:basis))))
+      setup!($(esc(:EC)))
+    catch
+      global $(esc(:EC)) = ECInfo()
+    end
   end
 end
 
@@ -192,11 +198,7 @@ macro cc(method, kwargs...)
   ekwa = [esc(a) for a in kwargs]
   if kwarg_provided_in_macro(kwargs, :fcidump)
     return quote
-      try
-        $(esc(:EC)).ignore_error
-      catch
-        global $(esc(:EC)) = ECInfo()
-      end
+      $(esc(:@tryECsetup))
       ECdriver($(esc(:EC)), $(esc(strmethod)); $(ekwa...))
     end
   else

From ae74ddc8122fb15df5d52ff20e97f59ff6cc7c2a Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Fri, 22 Sep 2023 20:54:33 +0200
Subject: [PATCH 145/213] remove duplicate print out

---
 src/ElemCo.jl | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 39f79b5..bef36c6 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -443,10 +443,8 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     ECC = calc_cc(EC, ecmethod)
 
     main_name = method_name(ecmethod)
-    println("$main_name correlation energy: ",ECC)
-    println("$main_name total energy: ",ECC+EHF)
-
     ecmethod = ecmethod_save # restore
+
     if closed_shell_method
       if ecmethod.exclevel[3] != :none
         do_full_t3 = (ecmethod.exclevel[3] == :full || ecmethod.exclevel[3] == :pertiter)

From 7685a422a5a074aa52f13caba41126134640d3ca Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 25 Sep 2023 15:35:18 +0200
Subject: [PATCH 146/213] Add frozen core approximation to svd-dcsd

additional modifications: save!() now accepts a tuple of arrays
doubles from previous run can be used in decomposition with doubles
---
 src/ElemCo.jl      |  20 +++---
 src/bohf.jl        |  12 ++--
 src/cc.jl          | 167 ++++++++++++++++++++++++---------------------
 src/cctools.jl     |  73 ++++++++++++++++++--
 src/decomptools.jl |   2 +-
 src/dfcc.jl        | 133 ++++++++++++++++++++++++++++--------
 src/dfhf.jl        |   4 +-
 src/dfmcscf.jl     |   8 +--
 src/dftools.jl     |  16 ++---
 src/diis.jl        |   4 +-
 src/ecinfos.jl     | 154 ++++++++++++++++++++++++++++++++++-------
 src/elements.jl    |  24 +++++++
 src/msystem.jl     |  14 +++-
 src/myio.jl        |   2 +-
 src/options.jl     |  14 +++-
 src/tensortools.jl |  22 +++---
 src/utils.jl       |  23 +++++--
 test/df_hf.jl      |   4 +-
 18 files changed, 501 insertions(+), 195 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 732d2c6..142e3cf 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -349,23 +349,23 @@ function calc_fock_matrix(EC::ECInfo, closed_shell)
   t1 = time_ns()
   if closed_shell
     fock = gen_fock(EC)
-    save(EC, "f_mm", fock)
-    save(EC, "f_MM", fock)
+    save!(EC, "f_mm", fock)
+    save!(EC, "f_MM", fock)
     eps = diag(fock)
     println("Occupied orbital energies: ", eps[EC.space['o']])
-    save(EC, "e_m", eps)
-    save(EC, "e_M", eps)
+    save!(EC, "e_m", eps)
+    save!(EC, "e_M", eps)
   else
     fock = gen_fock(EC, :α)
     eps = diag(fock)
     println("Occupied α orbital energies: ", eps[EC.space['o']])
-    save(EC, "f_mm", fock)
-    save(EC, "e_m", eps)
+    save!(EC, "f_mm", fock)
+    save!(EC, "e_m", eps)
     fock = gen_fock(EC, :β)
     eps = diag(fock)
     println("Occupied β orbital energies: ", eps[EC.space['O']])
-    save(EC,"f_MM", fock)
-    save(EC,"e_M", eps)
+    save!(EC,"f_MM", fock)
+    save!(EC,"e_M", eps)
   end
   t1 = print_time(EC,t1,"fock matrix",1)
 end
@@ -480,14 +480,14 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
       @printf "%26s %16.12f \n" "$main_name singlet energy:" EHF+ECC+W
       @printf "%26s %16.12f \n" "$main_name triplet energy:" EHF+ECC-W
       t1 = print_time(EC, t1,"CC",1)
-      delete_temporary_files(EC)
+      delete_temporary_files!(EC)
       draw_endline()
       return EHF, EMp2, ECC, W
     else
       println("$main_name correlation energy: ",ECC)
       println("$main_name total energy: ",ECC+EHF)
       t1 = print_time(EC, t1,"CC",1)
-      delete_temporary_files(EC)
+      delete_temporary_files!(EC)
       draw_endline()
       if length(method_names) == 1
         if ecmethod.exclevel[3] != :none
diff --git a/src/bohf.jl b/src/bohf.jl
index 138a629..97c1fda 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -66,9 +66,9 @@ function bohf(EC::ECInfo)
   cMOl = (inv(cMOr))'
   println("BO-HF energy: ", EHF)
   flush(stdout)
-  delete_temporary_files(EC)
-  save(EC, EC.options.scf.save, cMOr, "BOHF right orbitals")
-  save(EC, EC.options.scf.save*EC.options.scf.left, cMOl, "BOHF left orbitals")
+  delete_temporary_files!(EC)
+  save!(EC, EC.options.scf.save, cMOr, description="BOHF right orbitals")
+  save!(EC, EC.options.scf.save*EC.options.scf.left, cMOl, description="BOHF left orbitals")
   return EHF
 end
 
@@ -137,9 +137,9 @@ function bouhf(EC::ECInfo)
   end
   println("BO-UHF energy: ", EHF)
   flush(stdout)
-  delete_temporary_files(EC)
-  save(EC, EC.options.scf.save, cMOr, "BOHF right orbitals")
-  save(EC, EC.options.scf.save*EC.options.scf.left, cMOl, "BOHF left orbitals")
+  delete_temporary_files!(EC)
+  save!(EC, EC.options.scf.save, cMOr, description="BOHF right orbitals")
+  save!(EC, EC.options.scf.save*EC.options.scf.left, cMOl, description="BOHF left orbitals")
   return EHF
 end
 
diff --git a/src/cc.jl b/src/cc.jl
index 13f0707..5b7d42e 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -180,7 +180,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     vovv = ints2(EC,v1*o2*v1*v2)
     @tensoropt hd_vvvv[a,c,b,d] -= vovv[a,k,b,d] * T12[c,k]
     vovv = nothing
-    save(EC,"hd_"*v1*v2*v1*v2,hd_vvvv)
+    save!(EC,"hd_"*v1*v2*v1*v2,hd_vvvv)
     hd_vvvv = nothing
     t1 = print_time(EC,t1,"dress hd_"*v1*v2*v1*v2,3)
   end
@@ -204,7 +204,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     vvov = ints2(EC,v1*v2*o1*v2)
     @tensoropt hd_vvoo[a,c,j,l] += vvov[a,c,j,d] * T12[d,l]
     vvov = nothing
-    save(EC,"hd_"*v1*v2*o1*o2,hd_vvoo)
+    save!(EC,"hd_"*v1*v2*o1*o2,hd_vvoo)
     hd_vvoo = nothing
     t1 = print_time(EC,t1,"dress hd_"*v1*v2*o1*o2,3)
   end
@@ -233,7 +233,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   d_oovo = ints2(EC,o1*o2*v1*o2)
   oovv = ints2(EC,o1*o2*v1*v2)
   @tensoropt d_oovo[k,i,d,j] += oovv[k,i,d,b] * T12[b,j]
-  save(EC,"d_"*o1*o2*v1*o2,d_oovo)
+  save!(EC,"d_"*o1*o2*v1*o2,d_oovo)
   t1 = print_time(EC,t1,"dress d_"*o1*o2*v1*o2,3)
   # <ak\hat|jd>
   vovv = ints2(EC,v1*o2*v1*v2)
@@ -244,7 +244,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     d_ooov = ints2(EC,o1*o2*o1*v2)
     @tensoropt d_ooov[k,l,j,d] += oOvV[k,l,b,d] * T1[b,j]
     oOvV = nothing
-    save(EC,"d_"*o1*o2*o1*v2,d_ooov)
+    save!(EC,"d_"*o1*o2*o1*v2,d_ooov)
     t1 = print_time(EC,t1,"dress d_"*o1*o2*o1*v2,3)
     if no1 > 0 && no2 > 0
       @tensoropt begin
@@ -252,7 +252,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
         d_voov[a,i,j,d] += vovv[a,i,b,d] * T1[b,j]
       end
     end
-    save(EC,"d_"*v1*o2*o1*v2,d_voov)
+    save!(EC,"d_"*v1*o2*o1*v2,d_voov)
   else
     if no1 > 0 && no2 > 0
       @tensoropt begin
@@ -260,7 +260,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
         d_voov[a,k,j,d] += vovv[a,k,b,d] * T1[b,j]
       end
     end
-    save(EC,"d_"*v1*o2*o1*v2,d_voov)
+    save!(EC,"d_"*v1*o2*o1*v2,d_voov)
   end
   t1 = print_time(EC,t1,"dress d_"*v1*o2*o1*v2,3)
   # finish half-dressing
@@ -278,7 +278,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
       d_ovvo[i,A,b,J] -= d_oovo[i,K,b,J] * T12[A,K]
       d_ovvo[i,A,b,J] += ovvv[i,A,b,C] * T12[C,J]
     end
-    save(EC,"d_"*o1*v2*v1*o2,d_ovvo)
+    save!(EC,"d_"*o1*v2*v1*o2,d_ovvo)
     t1 = print_time(EC,t1,"dress d_"*o1*v2*v1*o2,3)
 
     hd_ovov = ints2(EC,o1*v2*o1*v2)
@@ -294,7 +294,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
       hd_vvvo[a,c,b,l] -= hd_vovo[a,k,b,l] * T12[c,k]
       hd_vvvo[a,c,b,l] += vvvv[a,c,b,d] * T12[d,l]
     end
-    save(EC,"hd_"*v1*v2*v1*o2,hd_vvvo)
+    save!(EC,"hd_"*v1*v2*v1*o2,hd_vvvo)
     hd_vvvo = nothing
     if mixed
       hd_vvov = ints2(EC,v1*v2*o1*v2)
@@ -302,7 +302,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
         hd_vvov[a,c,l,b] -= hd_ovov[k,c,l,b] * T1[a,k]
         hd_vvov[a,c,l,b] += vvvv[a,c,d,b] * T1[d,l]
       end
-      save(EC,"hd_"*v1*v2*o1*v2,hd_vvov)
+      save!(EC,"hd_"*v1*v2*o1*v2,hd_vvov)
       hd_vvov = nothing
     end
     vvvv = nothing
@@ -314,13 +314,13 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     # <ak\hat|bd>
     d_vovv = ints2(EC,v1*o2*v1*v2)
     @tensoropt d_vovv[a,k,b,d] -= oovv[i,k,b,d] * T1[a,i]
-    save(EC,"d_"*v1*o2*v1*v2,d_vovv)
+    save!(EC,"d_"*v1*o2*v1*v2,d_vovv)
     t1 = print_time(EC,t1,"dress d_"*v1*o2*v1*v2,3)
     if mixed
       d_vovv = nothing
       d_ovvv = ints2(EC,o1*v2*v1*v2)
       @tensoropt d_ovvv[i,b,a,c] -= oovv[i,j,a,c] * T12[b,j]
-      save(EC,"d_"*o1*v2*v1*v2,d_ovvv)
+      save!(EC,"d_"*o1*v2*v1*v2,d_ovvv)
       t1 = print_time(EC,t1,"dress d_"*o1*v2*v1*v2,3)
     end
   end
@@ -338,20 +338,20 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
       @tensoropt d_vvvv[a,c,b,d] -= d_ovvv[i,c,b,d] * T1[a,i]
       d_ovvv = nothing
     end
-    save(EC,"d_"*v1*v2*v1*v2,d_vvvv)
+    save!(EC,"d_"*v1*v2*v1*v2,d_vvvv)
     d_vvvv = nothing
     t1 = print_time(EC,t1,"dress d_"*v1*v2*v1*v2,3)
   end
   # <ak\hat|bl>
   d_vovo = hd_vovo
   @tensoropt d_vovo[a,k,b,l] -= d_oovo[i,k,b,l] * T1[a,i]
-  save(EC,"d_"*v1*o2*v1*o2,d_vovo)
+  save!(EC,"d_"*v1*o2*v1*o2,d_vovo)
   hd_vovo = nothing
   d_vovo = nothing
   if mixed
     d_ovov = hd_ovov
     @tensoropt d_ovov[k,a,l,b] -= d_ooov[k,i,l,b] * T12[a,i]
-    save(EC,"d_"*o1*v2*o1*v2,d_ovov)
+    save!(EC,"d_"*o1*v2*o1*v2,d_ovov)
     hd_ovov = nothing
     d_ovov = nothing
   end
@@ -361,11 +361,11 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   if no1 > 0 && no2 > 0
     @tensoropt d_vooo[a,k,j,l] += d_voov[a,k,j,d] * T12[d,l]
   end
-  save(EC,"d_"*v1*o2*o1*o2,d_vooo)
+  save!(EC,"d_"*v1*o2*o1*o2,d_vooo)
   if mixed
     d_ovoo = hd_ovoo
     @tensoropt d_ovoo[k,a,l,j] += d_ovvo[k,a,d,j] * T1[d,l]
-    save(EC,"d_"*o1*v2*o1*o2,d_ovoo)
+    save!(EC,"d_"*o1*v2*o1*o2,d_ovoo)
   end
   t1 = print_time(EC,t1,"dress d_"*v1*o2*o1*o2,3)
   if EC.options.cc.calc_d_vvvo
@@ -373,16 +373,16 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     if !mixed
       d_vvvo = load(EC,"hd_"*v1*v2*v1*o2)
       @tensoropt d_vvvo[a,c,b,l] -= d_voov[c,i,l,b] * T1[a,i]
-      save(EC,"d_"*v1*v2*v1*o2,d_vvvo)
+      save!(EC,"d_"*v1*v2*v1*o2,d_vvvo)
       d_vvvo = nothing
     else
       d_vvvo = load(EC,"hd_"*v1*v2*v1*o2)
       @tensoropt d_vvvo[c,a,b,l] -= d_ovvo[i,a,b,l] * T1[c,i]
-      save(EC,"d_"*v1*v2*v1*o2,d_vvvo)
+      save!(EC,"d_"*v1*v2*v1*o2,d_vvvo)
       d_vvvo = nothing
       d_vvov = load(EC,"hd_"*v1*v2*o1*v2)
       @tensoropt d_vvov[a,c,l,b] -= d_voov[a,i,l,b] * T1[c,i]
-      save(EC,"d_"*v1*v2*o1*v2,d_vvov)
+      save!(EC,"d_"*v1*v2*o1*v2,d_vvov)
       d_vvov = nothing
     end
     t1 = print_time(EC,t1,"dress d_"*v1*v2*v1*o2,3)
@@ -390,7 +390,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   # <ij\hat|kl>
   d_oooo = hd_oooo
   @tensoropt d_oooo[i,k,j,l] += d_oovo[i,k,b,l] * T1[b,j]
-  save(EC,"d_"*o1*o2*o1*o2,d_oooo)
+  save!(EC,"d_"*o1*o2*o1*o2,d_oooo)
   t1 = print_time(EC,t1,"dress d_"*o1*o2*o1*o2,3)
   if EC.options.cc.calc_d_vvoo
     if !EC.options.cc.calc_d_vvvo
@@ -406,7 +406,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     else
       @tensoropt d_vvoo[a,c,j,l] -= d_ovoo[i,c,j,l] * T1[a,i] 
     end
-    save(EC,"d_"*v1*v2*o1*o2,d_vvoo)
+    save!(EC,"d_"*v1*v2*o1*o2,d_vvoo)
     d_vvoo = nothing
     t1 = print_time(EC,t1,"dress d_"*v1*v2*o1*o2,3)
   end
@@ -428,7 +428,7 @@ function dress_fock_closedshell(EC::ECInfo, T1)
   dinter = d_int1[SP['o'],:]
   @tensoropt d_int1[SP['v'],:][b,p] -= dinter[j,p] * T1[b,j]
   # display(d_int1[SP['v'],SP['o']])
-  save(EC,"dh_mm",d_int1)
+  save!(EC,"dh_mm",d_int1)
   t1 = print_time(EC,t1,"dress int1",3)
 
   # calc dressed fock
@@ -451,7 +451,7 @@ function dress_fock_closedshell(EC::ECInfo, T1)
   dfock[SP['o'],SP['v']] += fov
   dfock[SP['v'],SP['v']] += fvv
 
-  save(EC,"df_mm",dfock)
+  save!(EC,"df_mm",dfock)
   t1 = print_time(EC,t1,"dress fock",3)
 end
 
@@ -478,7 +478,7 @@ function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
   @tensoropt d_int1[:,SP[o1]][p,j] += dinter[p,b] * T1[b,j]
   dinter = d_int1[SP[o1],:]
   @tensoropt d_int1[SP[v1],:][b,p] -= dinter[j,p] * T1[b,j]
-  save(EC,"dh_"*mo*mo,d_int1)
+  save!(EC,"dh_"*mo*mo,d_int1)
   t1 = print_time(EC,t1,"dress int1",3)
   # calc dressed fock
   dfock = d_int1
@@ -502,7 +502,7 @@ function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char)
   dfock[SP[v1],SP[o1]] += fvo
   dfock[SP[o1],SP[v1]] += fov
   dfock[SP[v1],SP[v1]] += fvv
-  save(EC,"df_"*mo*mo,dfock)
+  save!(EC,"df_"*mo*mo,dfock)
   t1 = print_time(EC,t1,"dress fock",3)
 end
 
@@ -544,14 +544,14 @@ function dress_fock_oppositespin(EC::ECInfo)
   dfocka[SP['o'],SP['v']] += fov
   dfocka[SP['v'],SP['o']] += fvo
   dfocka[SP['v'],SP['v']] += fvv
-  save(EC,"df_mm",dfocka)
+  save!(EC,"df_mm",dfocka)
 
   dfockb = load(EC,"df_MM")
   dfockb[SP['O'],SP['O']] += fOO
   dfockb[SP['O'],SP['V']] += fOV
   dfockb[SP['V'],SP['O']] += fVO
   dfockb[SP['V'],SP['V']] += fVV
-  save(EC,"df_MM",dfockb)
+  save!(EC,"df_MM",dfockb)
 end
 
 """
@@ -581,53 +581,53 @@ end
 function pseudo_dressed_ints(EC::ECInfo, unrestricted=false)
   #TODO write like in itf with chars as arguments, so three calls for three spin cases...
   t1 = time_ns()
-  save(EC,"d_oovo",ints2(EC,"oovo"))
-  save(EC,"d_voov",ints2(EC,"voov"))
+  save!(EC,"d_oovo",ints2(EC,"oovo"))
+  save!(EC,"d_voov",ints2(EC,"voov"))
   if EC.options.cc.calc_d_vovv
-    save(EC,"d_vovv",ints2(EC,"vovv"))
+    save!(EC,"d_vovv",ints2(EC,"vovv"))
   end
   if EC.options.cc.calc_d_vvvv
-    save(EC,"d_vvvv",ints2(EC,"vvvv"))
+    save!(EC,"d_vvvv",ints2(EC,"vvvv"))
   end
-  save(EC,"d_vovo",ints2(EC,"vovo"))
-  save(EC,"d_vooo",ints2(EC,"vooo"))
+  save!(EC,"d_vovo",ints2(EC,"vovo"))
+  save!(EC,"d_vooo",ints2(EC,"vooo"))
   if EC.options.cc.calc_d_vvvo
-    save(EC,"d_vvvo",ints2(EC,"vvvo"))
+    save!(EC,"d_vvvo",ints2(EC,"vvvo"))
   end
-  save(EC,"d_oooo",ints2(EC,"oooo"))
+  save!(EC,"d_oooo",ints2(EC,"oooo"))
   if EC.options.cc.calc_d_vvoo
-    save(EC,"d_vvoo",ints2(EC,"vvoo"))
+    save!(EC,"d_vvoo",ints2(EC,"vvoo"))
   end
-  save(EC,"dh_mm",integ1(EC.fd))
-  save(EC,"df_mm",load(EC,"f_mm"))
-  save(EC,"df_MM",load(EC,"f_MM"))
+  save!(EC,"dh_mm",integ1(EC.fd))
+  save!(EC,"df_mm",load(EC,"f_mm"))
+  save!(EC,"df_MM",load(EC,"f_MM"))
   t1 = print_time(EC,t1,"pseudo-dressing",3)
   if unrestricted
-    save(EC,"d_OOVO",ints2(EC,"OOVO"))
-    save(EC,"d_VVOO",ints2(EC,"VVOO"))
-    save(EC,"d_VVVV",ints2(EC,"VVVV"))
-    save(EC,"d_OOOO",ints2(EC,"OOOO"))
-    save(EC,"d_VOOO",ints2(EC,"VOOO"))
-    save(EC,"d_VOOV",ints2(EC,"VOOV"))
-    save(EC,"d_VOVO",ints2(EC,"VOVO"))
-    save(EC,"d_VOVV",ints2(EC,"VOVV"))
-
-    save(EC,"d_oOvO",ints2(EC,"oOvO"))
-    save(EC,"d_oOoV",ints2(EC,"oOoV"))
-    save(EC,"d_vVoO",ints2(EC,"vVoO"))
-    save(EC,"d_vVvV",ints2(EC,"vVvV"))
-    save(EC,"d_oOoO",ints2(EC,"oOoO"))
-    # save(EC,"d_voov",ints2(EC,"voov"))
-    save(EC,"d_oVvO",ints2(EC,"oVvO"))
-    save(EC,"d_vOoV",ints2(EC,"vOoV"))
+    save!(EC,"d_OOVO",ints2(EC,"OOVO"))
+    save!(EC,"d_VVOO",ints2(EC,"VVOO"))
+    save!(EC,"d_VVVV",ints2(EC,"VVVV"))
+    save!(EC,"d_OOOO",ints2(EC,"OOOO"))
+    save!(EC,"d_VOOO",ints2(EC,"VOOO"))
+    save!(EC,"d_VOOV",ints2(EC,"VOOV"))
+    save!(EC,"d_VOVO",ints2(EC,"VOVO"))
+    save!(EC,"d_VOVV",ints2(EC,"VOVV"))
+
+    save!(EC,"d_oOvO",ints2(EC,"oOvO"))
+    save!(EC,"d_oOoV",ints2(EC,"oOoV"))
+    save!(EC,"d_vVoO",ints2(EC,"vVoO"))
+    save!(EC,"d_vVvV",ints2(EC,"vVvV"))
+    save!(EC,"d_oOoO",ints2(EC,"oOoO"))
+    # save!(EC,"d_voov",ints2(EC,"voov"))
+    save!(EC,"d_oVvO",ints2(EC,"oVvO"))
+    save!(EC,"d_vOoV",ints2(EC,"vOoV"))
     #vovo
-    save(EC,"d_vOvO",ints2(EC,"vOvO"))
-    save(EC,"d_oVoV",ints2(EC,"oVoV"))
-    save(EC,"d_vOoO",ints2(EC,"vOoO"))
-    save(EC,"d_oVoO",ints2(EC,"oVoO"))
-    save(EC,"d_vOvV",ints2(EC,"vOvV"))
-    save(EC,"d_oVvV",ints2(EC,"oVvV"))
-    save(EC,"dh_MM",integ1(EC.fd))
+    save!(EC,"d_vOvO",ints2(EC,"vOvO"))
+    save!(EC,"d_oVoV",ints2(EC,"oVoV"))
+    save!(EC,"d_vOoO",ints2(EC,"vOoO"))
+    save!(EC,"d_oVoO",ints2(EC,"oVoO"))
+    save!(EC,"d_vOvV",ints2(EC,"vOvV"))
+    save!(EC,"d_oVvV",ints2(EC,"oVvV"))
+    save!(EC,"dh_MM",integ1(EC.fd))
   end
 end
 
@@ -642,12 +642,12 @@ end
 function calc_MP2(EC::ECInfo, addsingles=true)
   T2 = update_doubles(EC,ints2(EC,"vvoo"), use_shift=false)
   EMp2 = calc_doubles_energy(EC,T2)
-  save(EC, "T_vvoo", T2)
+  save!(EC, "T_vvoo", T2)
   if addsingles
     ϵo, ϵv = orbital_energies(EC)
     T1 = update_singles(load(EC,"f_mm")[EC.space['v'],EC.space['o']], ϵo, ϵv, 0.0)
     EMp2 += calc_singles_energy(EC,T1,fock_only=true)
-    save(EC, "T_vo", T1)
+    save!(EC, "T_vo", T1)
   end
   return EMp2
 end
@@ -666,15 +666,15 @@ function calc_UMP2(EC::ECInfo, addsingles=true)
   T2b = update_doubles(EC,ints2(EC,"VVOO"), spincase=:β, antisymmetrize = true, use_shift=false)
   T2ab = update_doubles(EC,ints2(EC,"vVoO"), spincase=:αβ, use_shift=false)
   EMp2 = calc_doubles_energy(EC,T2a,T2b,T2ab)
-  save(EC, "T_vvoo", T2a)
-  save(EC, "T_VVOO", T2b)
-  save(EC, "T_vVoO", T2ab)
+  save!(EC, "T_vvoo", T2a)
+  save!(EC, "T_VVOO", T2b)
+  save!(EC, "T_vVoO", T2ab)
   if addsingles
     T1a = update_singles(EC,load(EC,"f_mm")[SP['v'],SP['o']], spincase=:α, use_shift=false)
     T1b = update_singles(EC,load(EC,"f_MM")[SP['V'],SP['O']], spincase=:β, use_shift=false)
     EMp2 += calc_singles_energy(EC, T1a, T1b, fock_only = true)
-    save(EC, "T_vo", T1a)
-    save(EC, "T_VO", T1b)
+    save!(EC, "T_vo", T1a)
+    save!(EC, "T_VO", T1b)
   end
   return EMp2
 end
@@ -1485,7 +1485,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc = false, twore
       end
       M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
       @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
-      save(EC,"2d_ccsd_W",[W])
+      save!(EC,"2d_ccsd_W",[W])
     elseif fixref
       R2ab[norba,morbb,morba,norbb] = 0
     end
@@ -1712,6 +1712,7 @@ function calc_cc(EC::ECInfo, method::ECMethod)
   do_sing = (method.exclevel[1] == :full)
   Eh = 0.0
   En1 = 0.0
+  converged = false
   t0 = time_ns()
   println("Iter     SqNorm      Energy      DE          Res         Time")
   for it in 1:EC.options.cc.maxit
@@ -1755,9 +1756,17 @@ function calc_cc(EC::ECInfo, method::ECMethod)
     @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh ΔE NormR tt
     flush(stdout)
     if NormR < EC.options.cc.thr
+      converged = true
       break
     end
   end
+  if !converged
+    println("WARNING: CC iterations did not converge!")
+  end
+  if do_sing
+    try2save_singles!(EC, Amps[singles]...)
+  end
+  try2save_doubles!(EC, Amps[doubles]...)
   println()
   @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
   println()
@@ -1824,7 +1833,7 @@ function calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
     T2 += update_doubles(EC, R2)
     T3 += update_deco_triples(EC, R3)
     T1, T2, T3 = perform(diis, [T1,T2,T3], [R1,R2,R3])
-    save(EC, "T_XXX", T3)
+    save!(EC, "T_XXX", T3)
     En = calc_singles_energy(EC, T1)
     En += calc_doubles_energy(EC, T2)
     ΔE = En - Eh
@@ -1909,12 +1918,12 @@ function calc_triples_decomposition_without_triples(EC::ECInfo, T2)
   UaiX = svd_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.options.cc.ampsvdtol^2)
   # UaiX = eigen_decompose(reshape(D2, (nocc*nvirt, nocc*nvirt)), nvirt, nocc, EC.options.cc.ampsvdtol^2)
   ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
-  save(EC, "e_X", ϵX)
+  save!(EC, "e_X", ϵX)
   #display(UaiX)
   naux = length(ϵX)
-  save(EC,"C_voX",UaiX)
+  save!(EC,"C_voX",UaiX)
   # TODO: calc starting guess for T3_XYZ from T2 and UvoX
-  save(EC,"T_XXX",zeros(naux, naux, naux))
+  save!(EC,"T_XXX",zeros(naux, naux, naux))
 end
 
 """
@@ -1948,14 +1957,14 @@ function calc_triples_decomposition(EC::ECInfo)
     UaiX = iter_svd_decompose(reshape(Triples_Amplitudes, (nocc*nvirt, nocc*nocc*nvirt*nvirt)), nvirt, nocc, naux)
   end
   ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
-  save(EC, "e_X", ϵX)
+  save!(EC, "e_X", ϵX)
   #display(UaiX)
-  save(EC,"C_voX",UaiX)
+  save!(EC,"C_voX",UaiX)
 
   @tensoropt begin
     T3_decomp_starting_guess[X,Y,Z] := (((Triples_Amplitudes[a,i,b,j,c,k] * UaiX[a,i,X]) * UaiX[b,j,Y]) * UaiX[c,k,Z])
   end
-  save(EC,"T_XXX",T3_decomp_starting_guess)
+  save!(EC,"T_XXX",T3_decomp_starting_guess)
   #display(T3_decomp_starting_guess)
 
   # @tensoropt begin
@@ -2157,7 +2166,7 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false)
   close(ooPfile)
   close(vvPfile)
 
-  save(EC, "R_XXX", R3decomp)
+  save!(EC, "R_XXX", R3decomp)
   
 end
 
diff --git a/src/cctools.jl b/src/cctools.jl
index 038e6c0..dd8854d 100644
--- a/src/cctools.jl
+++ b/src/cctools.jl
@@ -15,6 +15,7 @@ export calc_singles_energy_using_dfock
 export update_singles, update_doubles, update_singles!, update_doubles!, update_deco_doubles, update_deco_triples
 export calc_singles_norm, calc_doubles_norm, calc_deco_doubles_norm, calc_deco_triples_norm
 export read_starting_guess4amplitudes, save_current_singles, save_current_doubles, starting_amplitudes
+export try2save_singles!, try2save_doubles!, try2start_singles, try2start_doubles
 
 """
     calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false)
@@ -271,6 +272,64 @@ function calc_deco_triples_norm(T3)
   return NormT3
 end
 
+"""
+    try2save_singles!(EC::ECInfo, singles...)
+
+  Save singles amplitudes to file `EC.options.cc.save*"_singles"`.
+"""
+function try2save_singles!(EC::ECInfo, singles...)
+  if EC.options.cc.save != ""
+    filename = EC.options.cc.save*"_singles"
+    println("Save singles amplitudes to file $filename")
+    save!(EC, filename, singles..., description="singles amplitudes")
+  end
+end
+
+"""
+    try2save_doubles!(EC::ECInfo, doubles...)
+
+  Save doubles amplitudes to file `EC.options.cc.save*"_doubles"`.
+"""
+function try2save_doubles!(EC::ECInfo, doubles...)
+  if EC.options.cc.save != ""
+    filename = EC.options.cc.save*"_doubles"
+    println("Save doubles amplitudes to file $filename")
+    save!(EC, filename, doubles..., description="doubles amplitudes")
+  end
+end
+
+"""
+    try2start_singles(EC::ECInfo)
+
+  Read singles amplitudes from file `EC.options.cc.start*"_singles"`.
+"""
+function try2start_singles(EC::ECInfo)
+  if EC.options.cc.start != ""
+    filename = EC.options.cc.start*"_singles"
+    if file_exists(EC, filename)
+      println("Read singles amplitudes from file $filename")
+      return load(EC, filename)
+    end
+  end
+  return []
+end
+
+"""
+    try2start_doubles(EC::ECInfo)
+
+  Read doubles amplitudes from file `EC.options.cc.start*"_doubles"`.
+"""
+function try2start_doubles(EC::ECInfo)
+  if EC.options.cc.start != ""
+    filename = EC.options.cc.start*"_doubles"
+    if file_exists(EC, filename)
+      println("Read doubles amplitudes from file $filename")
+      return load(EC, filename)
+    end
+  end
+  return []
+end
+
 """
     read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...)
 
@@ -307,7 +366,7 @@ end
   Save current singles amplitudes `T1` to file `T_vo`
 """
 function save_current_singles(EC::ECInfo, T1)
-  save(EC, "T_vo", T1)
+  save!(EC, "T_vo", T1)
 end
 
 """
@@ -316,8 +375,8 @@ end
   Save current singles amplitudes `T1a` and `T1b` to files `T_vo` and `T_VO`
 """
 function save_current_singles(EC::ECInfo, T1a, T1b)
-  save(EC, "T_vo", T1a)
-  save(EC, "T_VO", T1b)
+  save!(EC, "T_vo", T1a)
+  save!(EC, "T_VO", T1b)
 end
 
 """
@@ -326,7 +385,7 @@ end
   Save current doubles amplitudes `T2` to file `T_vvoo`
 """
 function save_current_doubles(EC::ECInfo, T2)
-  save(EC, "T_vvoo", T2)
+  save!(EC, "T_vvoo", T2)
 end
 
 """
@@ -335,9 +394,9 @@ end
   Save current doubles amplitudes `T2a`, `T2b`, and `T2ab` to files `T_vvoo`, `T_VVOO`, and `T_vVoO`
 """
 function save_current_doubles(EC::ECInfo, T2a, T2b, T2ab)
-  save(EC, "T_vvoo", T2a)
-  save(EC, "T_VVOO", T2b)
-  save(EC, "T_vVoO", T2ab)
+  save!(EC, "T_vvoo", T2a)
+  save!(EC, "T_VVOO", T2b)
+  save!(EC, "T_vVoO", T2ab)
 end
 
 """
diff --git a/src/decomptools.jl b/src/decomptools.jl
index 7bd669e..fa44420 100644
--- a/src/decomptools.jl
+++ b/src/decomptools.jl
@@ -37,7 +37,7 @@ function calc_integrals_decomposition(EC::ECInfo)
   
   #get integral decomposition
   pqP = B[:,1:naux1].*sqrt.(S[1:naux1]')
-  save(EC, "mmL", reshape(pqP, (n,n,naux1)))
+  save!(EC, "mmL", reshape(pqP, (n,n,naux1)))
   #B_comparison = pqP * pqP'
   #println( B_comparison ≈ reshape(pqrs, (n^2,n^2)) )
 end
diff --git a/src/dfcc.jl b/src/dfcc.jl
index a687d48..55425de 100644
--- a/src/dfcc.jl
+++ b/src/dfcc.jl
@@ -7,6 +7,7 @@ module DFCoupledCluster
 using LinearAlgebra, TensorOperations, Printf
 using ..ElemCo.Utils
 using ..ElemCo.ECInfos
+using ..ElemCo.MSystem
 using ..ElemCo.ECMethods
 using ..ElemCo.TensorTools
 using ..ElemCo.DecompTools
@@ -47,7 +48,7 @@ function get_tildevˣˣ(EC::ECInfo)
   end
   close(ovLfile)
   @tensoropt vxx[X,Y] := (2.0*vdagger_vvoo[a,b,i,j] - vdagger_vvoo[a,b,j,i]) * UvoX[a,i,X] * UvoX[b,j,Y]
-  save(EC, "td_^XX", vxx)
+  save!(EC, "td_^XX", vxx)
   return vxx
 end
 
@@ -227,7 +228,7 @@ function dress_df_fock(EC, T1)
   @tensoropt dfock[:,occ][p,j] += dinter[p,b] * T1[b,j]
   dinter = dfock[occ,:]
   @tensoropt dfock[virt,:][b,p] -= dinter[j,p] * T1[b,j]
-  save(EC, "df_mm", dfock)
+  save!(EC, "df_mm", dfock)
 end
 
 """
@@ -237,7 +238,20 @@ end
 """
 function save_pseudo_dress_df_fock(EC)
   dfock = load(EC, "f_mm")
-  save(EC, "df_mm", dfock)
+  save!(EC, "df_mm", dfock)
+end
+
+"""
+    calc_doubles_decomposition(EC::ECInfo)
+
+  Decompose ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}``
+"""
+function calc_doubles_decomposition(EC::ECInfo)
+  if EC.options.cc.decompose_full_doubles
+    return calc_doubles_decomposition_with_doubles(EC)
+  else
+    return calc_doubles_decomposition_without_doubles(EC)
+  end
 end
 
 """
@@ -258,7 +272,7 @@ end
   Return full MP2 correlation energy (using the imaginary shift).
 """
 function calc_doubles_decomposition_without_doubles(EC::ECInfo)
-  println("decomposition without doubles using threshold ", EC.options.cc.ampsvdtol)
+  println("Decomposition without doubles using threshold ", EC.options.cc.ampsvdtol)
   nocc = n_occ_orbs(EC)
   nvirt = n_virt_orbs(EC)
   SP = EC.space
@@ -276,22 +290,15 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo)
     println("MP2 imaginary shift for decomposition: ", shifti)
     println("MP2 imaginary shifted correlation energy: ", fullEMP2)
   end
-  calc_T2 = (EC.options.cc.decompose_full_doubles || EC.options.cc.use_full_t2)
-  if calc_T2
-    T2 = calc_MP2_amplitudes_from_3idx(EC, voL, shifti)
-  end
   if EC.options.cc.use_full_t2
-    save(EC, "T_vvoo", T2)
-  end
-  if EC.options.cc.decompose_full_doubles
-    println("decompose full MP2 doubles (can be slow!)")
-    UaiX = svd_decompose(reshape(T2, (nvirt*nocc,nvirt*nocc)), nvirt, nocc, tol2)
-  else
-    UaiX = svd_decompose(reshape(voL, (nvirt*nocc,nL)), nvirt, nocc, tol2)
-  end
-  if calc_T2
+    T2 = try2start_doubles(EC)
+    if size(T2) != (nvirt,nvirt,nocc,nocc)
+      T2 = calc_MP2_amplitudes_from_3idx(EC, voL, shifti)
+    end
+    save!(EC, "T_vvoo", T2)
     T2 = nothing
   end
+  UaiX = svd_decompose(reshape(voL, (nvirt*nocc,nL)), nvirt, nocc, tol2)
   # UaiX = calc_3idx_svd_decomposition(EC, voL) 
   ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
   # calculate rhs: v_{aX}^{i} = v_a^{iL} 𝟙_{LL} v_b^{jL} (U_b^{jX})^† 
@@ -309,10 +316,10 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo)
   # decompose T^i_{aX}
   UaiX = svd_decompose(reshape(voX, (nvirt*nocc,naux)), nvirt, nocc, EC.options.cc.ampsvdtol)
   ϵX, UaiX = rotate_U2pseudocanonical(EC, UaiX)
-  save(EC, "e_X", ϵX)
+  save!(EC, "e_X", ϵX)
   #display(UaiX)
   naux = length(ϵX)
-  save(EC, "C_voX", UaiX)
+  save!(EC, "C_voX", UaiX)
   # calc starting guess for T_XY
   @tensoropt v_XL[X,L] := UaiX[a,i,X] * voL[a,i,L]
   @tensoropt v_XX[X,Y] := v_XL[X,L] * v_XL[Y,L]
@@ -321,11 +328,55 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo)
     den = ϵX[X] + ϵX[Y]
     v_XX[I] *= -den/(den^2 + shifti)
   end
-  save(EC, "T_XX", v_XX)
-  # save(EC, "T_XX", zeros(size(v_XX)))
+  save!(EC, "T_XX", v_XX)
+  # save!(EC, "T_XX", zeros(size(v_XX)))
   return fullEMP2
 end
 
+"""
+    calc_doubles_decomposition_with_doubles(EC::ECInfo)
+
+  Decompose ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}`` using explicit doubles amplitudes ``T^{ij}_{ab}``.
+"""
+function calc_doubles_decomposition_with_doubles(EC::ECInfo)
+  println("Decomposition with doubles using threshold ", EC.options.cc.ampsvdtol)
+  nocc = n_occ_orbs(EC)
+  nvirt = n_virt_orbs(EC)
+  SP = EC.space
+  mmLfile, mmL = mmap(EC, "mmL")
+  nL = size(mmL, 3)
+  voL = mmL[SP['v'],SP['o'],:]
+  T2 = try2start_doubles(EC)
+  if size(T2) != (nvirt,nvirt,nocc,nocc)
+    println("Use MP2 doubles for decomposition")
+    shifti = EC.options.cc.deco_ishiftp
+    T2 = calc_MP2_amplitudes_from_3idx(EC, voL, shifti)
+  end
+  if EC.options.cc.use_full_t2
+    save!(EC, "T_vvoo", T2)
+  end
+  println("decompose full doubles (can be slow!)")
+  UaiX = svd_decompose(reshape(T2, (nvirt*nocc,nvirt*nocc)), nvirt, nocc, EC.options.cc.ampsvdtol)
+  ϵX, UaiX = rotate_U2pseudocanonical(EC, UaiX)
+  save!(EC, "e_X", ϵX)
+  #display(UaiX)
+  naux = length(ϵX)
+  save!(EC, "C_voX", UaiX)
+  if !EC.options.cc.use_full_t2
+    # calc starting guess for T_XY
+    @tensoropt v_XL[X,L] := UaiX[a,i,X] * voL[a,i,L]
+    @tensoropt v_XX[X,Y] := v_XL[X,L] * v_XL[Y,L]
+    for I ∈ CartesianIndices(v_XX)
+      X,Y = Tuple(I)
+      den = ϵX[X] + ϵX[Y]
+      v_XX[I] *= -den/(den^2 + shifti)
+    end
+    save!(EC, "T_XX", v_XX)
+    # save!(EC, "T_XX", zeros(size(v_XX)))
+  end
+  return 0.0
+end
+
 """
     calc_3idx_svd_decomposition(EC::ECInfo, full_voL::AbstractArray)
 
@@ -667,6 +718,17 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2)
   return R1, R2
 end
 
+function additional_info(EC::ECInfo)
+  return """Convergence threshold:  $(EC.options.cc.thr)
+            Max. iterations:        $(EC.options.cc.maxit)
+            Core type:              $(EC.options.cc.core)
+            Level shifts:           $(EC.options.cc.shifts) $(EC.options.cc.shiftp)
+            SVD-tolerance:          $(EC.options.cc.ampsvdtol)
+            Projected contravariant exchange: $(EC.options.cc.use_projx)
+            Projection in pp-hh term:         $(EC.options.cc.project_vovo_t2)
+            Use full T2 for N^5 terms:        $(EC.options.cc.use_full_t2)"""
+end
+
 """
     calc_svd_dc(EC::ECInfo, method::AbstractString)
 
@@ -691,7 +753,7 @@ end
 function calc_svd_dc(EC::ECInfo, method::ECMethod)
   t1 = time_ns()
   methodname = "SVD-"*method_name(method)
-  print_info(methodname)
+  print_info(methodname, additional_info(EC))
 
   if method.theory != "DC"
     error("Only DC methods are supported in SVD!")
@@ -700,12 +762,16 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod)
   # integrals
   cMO = load_orbitals(EC, EC.options.cc.orbs)
   ERef = generate_DF_integrals(EC, cMO)
+  cMO = nothing
   println("Reference energy: ", ERef)
   println()
 
-  use_projected_exchange = EC.options.cc.use_projx
+  space_save = save_space(EC)
+  freeze_core!(EC, EC.options.cc.core, EC.options.cc.freeze_nocc)
+  freeze_nvirt!(EC, EC.options.cc.freeze_nvirt)
+
   # decomposition and starting guess
-  fullEMP2 = calc_doubles_decomposition_without_doubles(EC)
+  fullEMP2 = calc_doubles_decomposition(EC)
   if do_sing
     T1 = read_starting_guess4amplitudes(EC, 1)
   else
@@ -715,7 +781,6 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod)
   save_pseudo_dress_df_fock(EC)
   diis = Diis(EC)
 
-  println("Iter     SqNorm      Energy      DE          Res         Time")
   NormR1 = 0.0
   NormT1 = 0.0
   NormT2 = 0.0
@@ -727,9 +792,12 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod)
   else
     T2 = load(EC,"T_XX")
   end
-  # calc truncated MP2 energy
+  # calc starting guess energy 
   truncEMP2 = calc_deco_doubles_energy(EC, T2)
+  println("Starting guess energy: ", truncEMP2)
+  println()
   converged = false
+  println("Iter     SqNorm      Energy      DE          Res         Time")
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
     R1, R2 = calc_svd_dcsd_residual(EC, T1, T2)
@@ -764,17 +832,22 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod)
   if !converged
     println("$methodname not converged!")
   end
+  try2save_singles!(EC, T1)
+  try2save_doubles!(EC, T2)
   println()
   @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
   println()
   println("$methodname correlation energy: ", Eh)
   println("$methodname total energy: ", Eh + ERef)
   println()
-  println("$methodname corrected correlation energy: ", Eh + fullEMP2 - truncEMP2)
-  println("$methodname corrected total energy: ", Eh + ERef + fullEMP2 - truncEMP2)
-  println()
+  if !EC.options.cc.use_full_t2
+    println("$methodname corrected correlation energy: ", Eh + fullEMP2 - truncEMP2)
+    println("$methodname corrected total energy: ", Eh + ERef + fullEMP2 - truncEMP2)
+    println()
+  end
   flush(stdout)
-  delete_temporary_files(EC)
+  delete_temporary_files!(EC)
+  restore_space!(EC, space_save)
   draw_endline()
   return Eh
 
diff --git a/src/dfhf.jl b/src/dfhf.jl
index f652a64..4e23ba5 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -65,8 +65,8 @@ function dfhf(EC::ECInfo)
     # display(ϵ)
   end
   println("DF-HF energy: ", EHF)
-  delete_temporary_files(EC)
-  save(EC, EC.options.scf.save, cMO, "DFHF orbitals")
+  delete_temporary_files!(EC)
+  save!(EC, EC.options.scf.save, cMO, description="DFHF orbitals")
   return EHF
 end
 
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index 0895688..1c82a7e 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -48,9 +48,9 @@ function projDenFitInt(EC::ECInfo, cMO::Matrix)
   occ2 = intersect(EC.space['o'],EC.space['O']) # to be modified
   occ1o = setdiff(EC.space['o'],occ2)
   @tensoropt μjL[μ,j,L] := μνL[μ,ν,L] * CMO2[ν,j]
-  save(EC,"AcL",μjL)
+  save!(EC,"AcL",μjL)
   @tensoropt μuL[μ,u,L] := μνL[μ,ν,L] * CMOa[ν,u]
-  save(EC,"AaL",μuL)
+  save!(EC,"AaL",μuL)
 end
 
 """
@@ -186,7 +186,7 @@ function calc_h(EC::ECInfo, cMO::Matrix, D1::Matrix, D2, fock::Matrix, fockClose
   d = size(h_rk_sl,1) * size(h_rk_sl,2)
   h_rk_sl = reshape(h_rk_sl, d, d)
 
-  #save(EC,"h_rk_sl",h_rk_sl)
+  #save!(EC,"h_rk_sl",h_rk_sl)
   return h_rk_sl
 end
 
@@ -455,7 +455,7 @@ function dfmcscf(EC::ECInfo; direct=false, guess=:SAD, IterMax=50)
   else
     println("Not Convergent!")
   end
-  delete_temporary_files(EC)
+  delete_temporary_files!(EC)
   return E_former+Enuc, cMO
 end
 end #module
diff --git a/src/dftools.jl b/src/dftools.jl
index b7a9e9f..d4474ad 100644
--- a/src/dftools.jl
+++ b/src/dftools.jl
@@ -52,16 +52,16 @@ end
 function generate_AO_DF_integrals(EC::ECInfo, fitbasis="mp2fit"; save3idx=true)
   bao = generate_basis(EC.ms, "ao")
   bfit = generate_basis(EC.ms, fitbasis)
-  save(EC,"S_AA",overlap(bao))
-  save(EC,"h_AA",kinetic(bao) + nuclear(bao))
+  save!(EC,"S_AA",overlap(bao))
+  save!(EC,"h_AA",kinetic(bao) + nuclear(bao))
   PQ = ERI_2e2c(bfit)
   M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
   if save3idx
     pqP = ERI_2e3c(bao,bfit)
     @tensoropt pqL[p,q,L] := pqP[p,q,P] * M[P,L]
-    save(EC,"AAL",pqL)
+    save!(EC,"AAL",pqL)
   else
-    save(EC,"C_PL",M)
+    save!(EC,"C_PL",M)
   end
   return nuclear_repulsion(EC.ms)
 end
@@ -86,7 +86,7 @@ function generate_3idx_integrals(EC::ECInfo, cMO, fitbasis="mp2fit")
   M = nothing
   @tensoropt pqL[p,q,L] := cMO[μ,p] * μνL[μ,ν,L] * cMO[ν,q]
   μνL = nothing
-  save(EC,"mmL",pqL)
+  save!(EC,"mmL",pqL)
 end
 
 """
@@ -111,11 +111,11 @@ function generate_DF_integrals(EC::ECInfo, cMO)
   bfit = generate_basis(EC.ms, "jkfit")
   fock = gen_dffock(EC, cMO, bao, bfit)
   fock_MO = cMO' * fock * cMO
-  save(EC,"f_mm",fock_MO)
+  save!(EC,"f_mm",fock_MO)
   eps = diag(fock_MO)
   println("Occupied orbital energies: ", eps[EC.space['o']])
-  save(EC, "e_m", eps)
-  save(EC, "e_M", eps)
+  save!(EC, "e_m", eps)
+  save!(EC, "e_M", eps)
   occ = EC.space['o']
   hsmall = cMO' * load(EC,"h_AA") * cMO
   EHF = sum(eps[occ]) + sum(diag(hsmall)[occ]) + nuclear_repulsion(EC.ms)
diff --git a/src/diis.jl b/src/diis.jl
index e67ef96..eaa0032 100644
--- a/src/diis.jl
+++ b/src/diis.jl
@@ -38,8 +38,8 @@ mutable struct Diis
     ampfiles = [ joinpath(EC.scr, "amp"*string(i)*EC.ext) for i in 1:maxdiis ]
     resfiles = [ joinpath(EC.scr, "res"*string(i)*EC.ext) for i in 1:maxdiis ]
     for i in 1:maxdiis
-      add_file(EC, "amp"*string(i), "tmp", overwrite=true)
-      add_file(EC, "res"*string(i), "tmp", overwrite=true)
+      add_file!(EC, "amp"*string(i), "tmp", overwrite=true)
+      add_file!(EC, "res"*string(i), "tmp", overwrite=true)
     end
     new(maxdiis,resthr,ampfiles,resfiles,weights,1,0,zeros(maxdiis+1,maxdiis+1))
   end
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index abe8636..ed395ee 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -7,8 +7,9 @@ using ..ElemCo.FciDump
 using ..ElemCo.MSystem
 
 export ECInfo, setup!, set_options!, parse_orbstring, get_occvirt
+export freeze_core!, freeze_nocc!, freeze_nvirt!, save_space, restore_space!
 export n_occ_orbs, n_occb_orbs, n_orbs, n_virt_orbs, n_virtb_orbs, len_spaces
-export file_exists, add_file, delete_temporary_files
+export file_exists, add_file!, delete_file!, delete_files!, delete_temporary_files!
 export isalphaspin, space4spin
 
 include("options.jl")
@@ -172,10 +173,70 @@ function len_spaces(EC::ECInfo, spaces::String)
 end
 
 """
-    len_spaces(EC::ECInfo, spaces::String)
+    freeze_core!(EC::ECInfo, core::Symbol, freeze_nocc::Int)
+
+  Freeze `freeze_nocc` occupied orbitals. If `freeze_nocc` is negative: guess the number of core orbitals.
+
+  `core` as in [`guess_ncore`](@ref).
+"""
+function freeze_core!(EC::ECInfo, core::Symbol, freeze_nocc::Int)
+  if freeze_nocc < 0
+    freeze_nocc = guess_ncore(EC.ms, core)
+  end
+  freeze_nocc!(EC, freeze_nocc)
+end
+
+"""
+    freeze_nocc!(EC::ECInfo, nfreeze::Int)
+
+  Freeze `nfreeze` occupied orbitals.
+"""
+function freeze_nocc!(EC::ECInfo, nfreeze::Int)
+  if nfreeze > n_occ_orbs(EC) || nfreeze > n_occb_orbs(EC) 
+    error("Cannot freeze more occupied orbitals than there are.")
+  end
+  if nfreeze > 0
+    println("Freezing ", nfreeze, " occupied orbitals")
+    println()
+  end
+  EC.space['o'] = EC.space['o'][nfreeze+1:end]
+  EC.space['O'] = EC.space['O'][nfreeze+1:end]
+end
+
+"""
+    freeze_nvirt!(EC::ECInfo, nfreeze::Int)
+
+  Freeze `nfreeze` virtual orbitals.
+"""
+function freeze_nvirt!(EC::ECInfo, nfreeze::Int)
+  if nfreeze > n_virt_orbs(EC) || nfreeze > n_virtb_orbs(EC) 
+    error("Cannot freeze more virtual orbitals than there are.")
+  end
+  if nfreeze > 0
+    println("Freezing ", nfreeze, " virtual orbitals")
+    println()
+  end
+  EC.space['v'] = EC.space['v'][1:end-nfreeze]
+  EC.space['V'] = EC.space['V'][1:end-nfreeze]
+end
+
+"""
+    save_space(EC::ECInfo)
+
+  Save the current subspaces of space.
+"""
+function save_space(EC::ECInfo)
+  return deepcopy(EC.space)
+end
 
-  Return a tuple of lengths of `spaces` (e.g., "ov" for occupied and virtual orbitals).
 """
+    restore_space!(EC::ECInfo, space)
+
+  Restore the space.
+"""
+function restore_space!(EC::ECInfo, space)
+  EC.space = deepcopy(space)
+end
 
 """ 
     set_options!(opt; kwargs...)
@@ -203,12 +264,12 @@ function file_exists(EC::ECInfo, name::String)
 end
 
 """
-    add_file(EC::ECInfo, name::String, descr::String; overwrite = false)
+    add_file!(EC::ECInfo, name::String, descr::String; overwrite=false)
 
   Add file `name` to ECInfo with (space-separated) descriptions `descr`.
   Possible description: `tmp` (temporary).
 """
-function add_file(EC::ECInfo, name::String, descr::String; overwrite=false)
+function add_file!(EC::ECInfo, name::String, descr::String; overwrite=false)
   if !file_exists(EC,name) || overwrite
     EC.files[name] = descr
   else
@@ -217,26 +278,69 @@ function add_file(EC::ECInfo, name::String, descr::String; overwrite=false)
 end
 
 """
-    delete_temporary_files(EC::ECInfo)
+    delete_file!(EC::ECInfo, name::AbstractString)
 
-  Delete all temporary files in ECInfo.  
+  Delete file `name` from ECInfo.
+"""
+function delete_file!(EC::ECInfo, name::AbstractString)
+  if !file_exists(EC,name)
+    error("File $name is not registered in ECInfo.")
+  end
+  rm(joinpath(EC.scr, name*EC.ext), force=true)
+  delete!(EC.files, name)
+end
+
+"""
+    delete_files!(EC::ECInfo, which::AbstractString)
+
+  Delete files in ECInfo which match description in `which`.
+
+  `which` can be a space-separated string of descriptions (then all descriptions have to match)
+  Examples: 
+  - `delete_files!(EC, "tmp")` deletes all temporary files.
+  - `delete_files!(EC, "tmp orbs")` deletes all temporary files with additional description "orbs"
 """
-function delete_temporary_files(EC::ECInfo)
+function delete_files!(EC::ECInfo, which::AbstractString)
   for (name,descr) in EC.files
-    if "tmp" in split(descr)
-      rm(joinpath(EC.scr,name*EC.ext), force=true)
-      delete!(EC.files,name)
+    delete = all([w in split(descr) for w in split(which)])
+    if delete
+      rm(joinpath(EC.scr, name*EC.ext), force=true)
+      delete!(EC.files, name)
     end
   end
 end
 
+"""
+    delete_files!(EC::ECInfo, which::AbstractArray{String})
+
+  Delete files in ECInfo which match any description in array `which`.
+
+  Examples: 
+  - `delete_files!(EC, ["tmp","orbs"])` deletes all temporary files and all files with description "orbs".
+  - `delete_files!(EC, ["tmp orbs","tmp2"])` deletes all temporary files with description "orbs" and all files with description "tmp2".
+"""
+function delete_files!(EC::ECInfo, which::AbstractArray{String})
+  for w in which
+    delete_files!(EC, w)
+  end
+end
+
+"""
+    delete_temporary_files!(EC::ECInfo)
+
+  Delete all temporary files in ECInfo.  
+"""
+function delete_temporary_files!(EC::ECInfo)
+  delete_files!(EC, "tmp")
+end
+
 """
     isalphaspin(sp1::Char,sp2::Char)
 
   Try to guess spin of an electron: lowcase α, uppercase β, non-letters skipped.
   Return true for α spin.  Throws an error if cannot decide.
 """
-function isalphaspin(sp1::Char,sp2::Char)
+function isalphaspin(sp1::Char, sp2::Char)
   if isletter(sp1)
     return islowercase(sp1)
   elseif isletter(sp2)
@@ -261,23 +365,23 @@ function space4spin(sp::Char, alpha::Bool)
 end
 
 """
-    parse_orbstring(orbs::String; orbsym = Vector{Int})
+    parse_orbstring(orbs::String; orbsym=Vector{Int})
 
   Parse a string specifying some list of orbitals, e.g., 
   `-3+5-8+10-12` → `[1 2 3 5 6 7 8 10 11 12]`
   or use ':' and ';' instead of '-' and '+', respectively.
 """
-function parse_orbstring(orbs::String; orbsym = Vector{Int}())
+function parse_orbstring(orbs::String; orbsym=Vector{Int}())
   # make it in julia syntax
   orbs1 = replace(orbs,"-"=>":")
   orbs1 = replace(orbs1,"+"=>";")
   orbs1 = replace(orbs1," "=>"")
-  if maximum(orbsym) > 1 && occursin(".",orbs1)
+  if maximum(orbsym) > 1 && occursin(".", orbs1)
     @assert(issorted(orbsym),"Orbital symmetries are not sorted. Specify occa and occb without symmetry.")
-    symoffset = zeros(Int,maximum(orbsym))
-    symlist = zeros(Int,maximum(orbsym))
+    symoffset = zeros(Int, maximum(orbsym))
+    symlist = zeros(Int, maximum(orbsym))
     for sym in eachindex(symlist)
-      symlist[sym] = count(isequal(sym),orbsym)
+      symlist[sym] = count(isequal(sym), orbsym)
     end
     for iter in eachindex(symoffset)
       if iter == 1
@@ -296,15 +400,15 @@ function parse_orbstring(orbs::String; orbsym = Vector{Int}())
     orbs1 = "1"*orbs1
   end
   orblist=Vector{Int}()
-  for range in filter(!isempty,split(orbs1,';'))
+  for range in filter(!isempty, split(orbs1,';'))
     if first(range) == ':'
-      sym = filter(!isempty,split(range[2:end],'.'))[2]
+      sym = filter(!isempty, split(range[2:end],'.'))[2]
       range = "1."*sym*range
     end
-    firstlast = filter(!isempty,split(range,':'))
+    firstlast = filter(!isempty, split(range,':'))
     if length(firstlast) == 1
       # add the orbital
-      orblist=push!(orblist,symorb2orb(firstlast[1],symoffset))
+      orblist=push!(orblist, symorb2orb(firstlast[1],symoffset))
     else
       length(firstlast) == 2 || error("Someting wrong in range $range in orbstring $orbs")
       firstorb = symorb2orb(firstlast[1],symoffset)
@@ -325,7 +429,7 @@ end
 """
 function symorb2orb(symorb::SubString, symoffset::Vector{Int})
   if occursin(".",symorb)
-    orb, sym = filter(!isempty,split(symorb,'.'))
+    orb, sym = filter(!isempty, split(symorb,'.'))
     @assert(parse(Int,sym) <= length(symoffset),"Symmetry label $sym larger than maximum of orbsym vector.")
     orb = parse(Int,orb)
     orb += symoffset[parse(Int,sym)]
@@ -336,13 +440,13 @@ function symorb2orb(symorb::SubString, symoffset::Vector{Int})
 end
 
 """
-    get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym = Vector{Int})
+    get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym=Vector{Int})
 
   Use a +/- string to specify the occupation. If `occbs`=="-", the occupation from `occas` is used (closed-shell).
   If both are "-", the occupation is deduced from `nelec` and `ms2`.
   The optional argument `orbsym` is a vector with length norb of orbital symmetries (1 to 8) for each orbital.
 """
-function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym = Vector{Int}())
+function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym=Vector{Int}())
   @assert(isodd(ms2) == isodd(nelec), "Inconsistency in ms2 (2*S) and number of electrons.")
   if occas != "-"
     occa = parse_orbstring(occas; orbsym)
diff --git a/src/elements.jl b/src/elements.jl
index af35760..350b98b 100644
--- a/src/elements.jl
+++ b/src/elements.jl
@@ -180,6 +180,30 @@ function parse_electron_configuration(e::AbstractString)
   return subshells
 end
 
+""" 
+    ncoreorbs(elem::AbstractString, coretype::Symbol=:large)
+
+  Guess the number of core orbitals in the element.
+
+  coretype:
+  - :large - large core (w/o semi-core)
+  - :small - small core (w/ semi-core)
+  - :none - no core
+"""
+function ncoreorbs(elem::AbstractString, coretype::Symbol=:large)
+  if coretype == :large
+    ic = 5
+  elseif coretype == :small
+    ic = 6
+  elseif coretype == :none
+    return 0
+  else
+    error("unknown coretype $coretype")
+  end
+  subshells = parse_electron_configuration(ELEMENTS[elem][ic])
+  return sum([n_orbitals_in_subshell(sh.l) for sh in subshells])
+end
+
 """ 
     electron_distribution(elem::AbstractString, nsh4l::Vector{Int})
 
diff --git a/src/msystem.jl b/src/msystem.jl
index b05fd2f..e827997 100644
--- a/src/msystem.jl
+++ b/src/msystem.jl
@@ -4,7 +4,8 @@ Info about molecular system (geometry/basis).
 module MSystem
 using DocStringExtensions
 using ..ElemCo.ECInts
-export MSys, ms_exists, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution, guess_nelec, guess_norb
+export MSys, ms_exists, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution
+export guess_nelec, guess_norb, guess_ncore
 export generate_basis
 
 include("elements.jl")
@@ -314,6 +315,17 @@ function guess_norb(ms::MSys)
   return bao.nbas 
 end
 
+"""
+    guess_ncore(ms::MSys, coretype::Symbol=:large)
+
+  Guess the number of core orbitals in the system.
+
+  `coretype` as in [`ncoreorbs`](@ref).
+"""
+function guess_ncore(ms::MSys, coretype::Symbol=:large)
+  return sum([ncoreorbs(element_NAME(at.name),coretype) for at in ms.atoms])
+end
+
 """ 
     electron_distribution(elnam::AbstractString, minbas::AbstractString)
 
diff --git a/src/myio.jl b/src/myio.jl
index 991362f..a0f9ce1 100644
--- a/src/myio.jl
+++ b/src/myio.jl
@@ -68,7 +68,7 @@ end
   If there is only one array - return array itself
   (unless `array_of_arrays` is set to true).
 """
-function mioload(fname::String; array_of_arrays = false)
+function mioload(fname::String; array_of_arrays=false)
   io = open(fname)
   # type of numbers
   itype = read(io, Int)
diff --git a/src/options.jl b/src/options.jl
index 31689d2..5d8f62a 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -34,6 +34,15 @@ end
   thr::Float64 = 1.e-10
   """ maximum number of iterations. """
   maxit::Int = 50
+  """ core type for frozen-core approximation: 
+  - :none (no frozen-core approximation), 
+  - :small (semi-core orbitals correlated), 
+  - :large (semi-core orbitals frozen). """
+  core::Symbol = :large
+  """ number of occupied (core) orbitals to freeze (overwrites core). """
+  freeze_nocc::Int = -1
+  """ number of virtual (highest) orbitals to freeze. """
+  freeze_nvirt::Int = 0
   """ level shift for singles. """
   shifts::Float64 = 0.15
   """ level shift for doubles. """
@@ -73,9 +82,10 @@ end
   decompose_full_doubles::Bool = false
   """ filename of orbitals (for non-fcidump calculations). """
   orbs::String = ""
-  """ filename for start amplitudes. """
+  """ main part of filename for start amplitudes. 
+      For example, the singles amplitudes are read from `start*"_singles.bin"` """
   start::String = "cc_amplitudes"
-  """ filename to save amplitudes. """
+  """ main part of filename to save amplitudes. """
   save::String = "cc_amplitudes"
 end
 
diff --git a/src/tensortools.jl b/src/tensortools.jl
index fc44c40..7816e59 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -7,18 +7,18 @@ using ..ElemCo.ECInfos
 using ..ElemCo.FciDump
 using ..ElemCo.MIO
 
-export save, load, mmap, newmmap, closemmap, ints1, ints2, sqrtinvchol, invchol, rotate_eigenvectors_to_real!
+export save!, load, mmap, newmmap, closemmap, ints1, ints2, sqrtinvchol, invchol, rotate_eigenvectors_to_real!
 export get_spaceblocks
 
 """
-    save(EC::ECInfo, fname::String, a::AbstractArray, descr="tmp"; overwrite=true)
+    save!(EC::ECInfo, fname::String, a::AbstractArray...; description="tmp", overwrite=true)
 
-  Save array `a` to file `fname` in EC.scr directory.
-  Add file to `EC.files` with description `descr`.
+  Save array or tuple of arrays `a` to file `fname` in EC.scr directory.
+  Add file to `EC.files` with `description`.
 """
-function save(EC::ECInfo, fname::String, a::AbstractArray, descr="tmp"; overwrite=true)
-  miosave(joinpath(EC.scr, fname*EC.ext), a)
-  add_file(EC, fname, descr; overwrite)
+function save!(EC::ECInfo, fname::String, a::AbstractArray...; description="tmp", overwrite=true)
+  miosave(joinpath(EC.scr, fname*EC.ext), a...)
+  add_file!(EC, fname, description; overwrite)
 end
 
 """
@@ -31,14 +31,14 @@ function load(EC::ECInfo, fname::String)
 end
 
 """
-    newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}}, descr="tmp")
+    newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}}; description="tmp")
 
   Create a new memory-map file for writing (overwrites existing file).
-  Add file to `EC.files` with description `descr`.
+  Add file to `EC.files` with `description`.
   Return a pointer to the file and the mmaped array.
 """
-function newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}}, descr="tmp")
-  add_file(EC, fname, descr; overwrite=true)
+function newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}}; description="tmp")
+  add_file!(EC, fname, description; overwrite=true)
   return mionewmmap(joinpath(EC.scr, fname*EC.ext), Type, dims)
 end
 
diff --git a/src/utils.jl b/src/utils.jl
index 42bbc2a..e72ddde 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -3,7 +3,7 @@ module Utils
 using Printf
 using ..ElemCo.AbstractEC
 
-export print_time, draw_line, print_info, draw_endline, kwarg_provided_in_macro
+export print_time, draw_line, draw_wiggly_line, print_info, draw_endline, kwarg_provided_in_macro
 
 """ 
     print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
@@ -21,22 +21,37 @@ end
 """
     draw_line(n = 63)
 
-  Print a line of `n` dashes.
+  Print a thick line of `n` characters.
 """
 function draw_line(n=63)
+  println(repeat("━", n))
+end
+
+"""
+    draw_thin_line(n = 63)
+
+  Print a thin line of `n` characters.
+"""
+function draw_thin_line(n=63)
   println(repeat("─", n))
 end
 
 """
-    print_info(info::AbstractString)
+    print_info(info::AbstractString, additional_info::AbstractString="")
 
   Print `info` between two lines.
+
+  If `additional` not empty: additional info after main.
 """
-function print_info(info::AbstractString)
+function print_info(info::AbstractString, additional_info::AbstractString="")
   println()
   draw_line()
   println(info)
   draw_line()
+  if additional_info != ""
+    println(additional_info)
+    draw_thin_line()
+  end
 end
 
 """
diff --git a/test/df_hf.jl b/test/df_hf.jl
index 5385a51..9e3557d 100644
--- a/test/df_hf.jl
+++ b/test/df_hf.jl
@@ -3,8 +3,8 @@ epsilon    =   1.e-6
 EHF_test   = -76.02253606201079
 EMP2_test  =  -0.20694998731941067
 EDCSD_test =  -0.22117576578925288
-ESVDDCSD_test =  -0.22231068880187185
-ESVDDCSD_ft_test =  -0.2220077932610367
+ESVDDCSD_test =  -0.22033190678332468
+ESVDDCSD_ft_test =  -0.21996137547664377
 
 try
   using ElemCo.MSystem

From 837762ea12fb2ebdb8124c4f7ec7aca610f03c35 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 27 Sep 2023 14:38:16 +0200
Subject: [PATCH 147/213] Simplify handling of spaces, use jkfit/frozen core in
 dfints

Now every program starts by setting up EC.space (either from EC.fd or from EC.ms).
setup! is now osolete and removed.
orbital-file/core/ms2/nelec/occa/occb can be set in EC.options.wf
---
 .gitignore          |   2 +
 examples/bo-dcsd.jl |  33 ++++++------
 examples/h2o.jl     |   7 ++-
 src/ElemCo.jl       |  76 ++++++++++++++++++++++----
 src/bohf.jl         |  10 ++--
 src/dfcc.jl         |  13 +++--
 src/dfdump.jl       |  69 ++++++++++++++++++++----
 src/dfhf.jl         |   4 +-
 src/dfmcscf.jl      |   1 +
 src/ecinfos.jl      | 127 ++++++++++++++++++++++++++++----------------
 src/options.jl      |  67 ++++++++++++++---------
 src/orbtools.jl     |  13 ++---
 src/tensortools.jl  |  37 ++++++++-----
 test/df_hf.jl       |  13 +++--
 test/df_mcscf.jl    |   7 ++-
 test/h2o_st1.jl     |   6 +--
 test/runtests.jl    |   2 +-
 17 files changed, 327 insertions(+), 160 deletions(-)

diff --git a/.gitignore b/.gitignore
index ba39cc5..187a030 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1 +1,3 @@
 Manifest.toml
+examples/*.out
+examples/ElemCo.jl-devel
diff --git a/examples/bo-dcsd.jl b/examples/bo-dcsd.jl
index 04f2bce..454e926 100644
--- a/examples/bo-dcsd.jl
+++ b/examples/bo-dcsd.jl
@@ -1,5 +1,6 @@
 # example: calculate DCSD/BO-HF/DCSD for all FCIDUMPs in "./*/" folders
-# modify include path to point to the ElemCo.jl-devel folder
+# create a symbolic link in the current directory pointing the ElemCo.jl-devel folder
+# ln -s <path-to-ElemCo.jl-devel-folder> .
 
 include("ElemCo.jl-devel/src/ElemCo.jl")
 using .ElemCo
@@ -7,37 +8,33 @@ using .ElemCo.ECInfos
 using .ElemCo.BOHF
 using .ElemCo.FciDump
 
-skip = false
-# if uncommented: skip all folders upto some specific folder 
-#skip = true
+# if non-empty list: calculate only specified folders
+calc_only = []
+# don't calculate the following folders
+dont_calc = ["ElemCo.jl-devel"]
 for dir in readdir()
-  if skip
-    if dir == "H2O2"
-      global skip = false
-    else
-      continue
-    end
+  if length(calc_only) > 0 && dir ∉ calc_only
+    continue
   end
-  if !isdir(dir) || dir == "H" #atm skip H
+  if !isdir(dir) || dir in dont_calc
     continue
   end
   println(dir)
   cd(dir)
-  fcidump = "FCIDUMP"
   output = "bo-dcsd.out"
-  EC = ECInfo()
   redirect_stdio(stdout=output) do
-    EHF, EMP2, ECCSD = ECdriver(EC, "dcsd"; fcidump)
+    @cc dcsd fcidump="FCIDUMP"
 
-    # to do directly BO-HF without calculating dcsd uncomment next line
-    #setup(EC; fcidump)
+    # to do directly BO-HF without calculating dcsd uncomment next lines
+    # EC=ECInfo()
+    # EC.fd = read_fcidump(fcidump)
     if ElemCo.is_closed_shell(EC)[1]
       EBOHF = bohf(EC)
     else
       EBOHF = bouhf(EC)
     end
-    CMOr = load(EC, EC.options.scf.save)
-    CMOl = load(EC, EC.options.scf.save*EC.options.scf.left)
+    CMOr = load(EC, EC.options.wf.orb)
+    CMOl = load(EC, EC.options.wf.orb*EC.options.wf.left)
     transform_fcidump(EC.fd, CMOl, CMOr)
     EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")
   end
diff --git a/examples/h2o.jl b/examples/h2o.jl
index 99c3dbc..5ce7faf 100644
--- a/examples/h2o.jl
+++ b/examples/h2o.jl
@@ -1,6 +1,6 @@
-#include("ElemCo.jl-devel/src/ElemCo.jl")
-#using .ElemCo
-using ElemCo
+include("ElemCo.jl-devel/src/ElemCo.jl")
+using .ElemCo
+#using ElemCo
 
 geometry="bohr
      O      0.000000000    0.000000000   -0.130186067
@@ -11,7 +11,6 @@ geometry="bohr
 basis = Dict("ao"=>"cc-pVDZ",
              "jkfit"=>"cc-pvtz-jkfit",
              "mp2fit"=>"cc-pvdz-rifit")
-#@ECsetup
 #@opt scf thr=1.e-14 maxit=2
 #@run dfhf
 @dfhf
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index bb52c4a..c308170 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -58,8 +58,57 @@ using .DfDump
 
 
 export ECdriver 
+export @loadfile, @savefile, @copyfile
 export @ECsetup, @tryECsetup, @opt, @run, @dfhf, @dfints, @cc, @svdcc
 
+"""
+    @loadfile(filename)
+
+  Load file `filename` in `EC.scr` directory.
+
+  # Example
+```julia
+fock = @loadfile("f_mm")
+orbs = @loadfile("C_Am")
+```
+"""
+macro loadfile(filename)
+  return quote
+    load($(esc(:EC)), $(esc(filename)))
+  end
+end
+
+"""
+    @savefile(filename, arr, kwargs...)
+
+  Save array or tuple of arrays `arr` to file `filename` in `EC.scr` directory.
+
+  # Keyword arguments
+  - `description::String`: description of the file (default: "tmp").
+  - `overwrite::Bool`: overwrite existing file (default: `false`).
+"""
+macro savefile(filename, arr, kwargs...)
+  ekwa = [esc(a) for a in kwargs]
+  return quote
+    save!($(esc(:EC)), $(esc(filename)), $(esc(arr)); $(ekwa...))
+  end
+end
+
+"""
+    @copyfile(from_file, to_file, kwargs...)
+
+  Copy file `from_file` to `to_file` in `EC.scr` directory.
+
+  # Keyword arguments
+  - `overwrite::Bool`: overwrite existing file (default: `false`).
+"""
+macro copyfile(from_file, to_file, kwargs...)
+  ekwa = [esc(a) for a in kwargs]
+  return quote
+    copy_file!($(esc(:EC)), $(esc(from_file)), $(esc(to_file)); $(ekwa...))
+  end
+end
+
 """ 
     @ECsetup()
 
@@ -81,7 +130,6 @@ macro ECsetup()
   return quote
     try
       global $(esc(:EC)) = ECInfo(ms=MSys($(esc(:geometry)),$(esc(:basis))))
-      setup!($(esc(:EC)))
     catch
       global $(esc(:EC)) = ECInfo()
     end
@@ -194,7 +242,7 @@ basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit
 ```
 """
 macro cc(method, kwargs...)
-  strmethod="$method"
+  strmethod=replace("$method", " " => "")
   ekwa = [esc(a) for a in kwargs]
   if kwarg_provided_in_macro(kwargs, :fcidump)
     return quote
@@ -227,7 +275,7 @@ basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit
 ```
 """
 macro svdcc(method="dcsd")
-  strmethod="$method"
+  strmethod=replace("$method", " " => "")
   return quote
     calc_svd_dc($(esc(:EC)), $(esc(strmethod)))
   end
@@ -307,21 +355,17 @@ function parse_commandline(EC::ECInfo)
 end
 
 function run_mcscf()
-  xyz="bohr
+  geometry="bohr
      O      0.000000000    0.000000000   -0.130186067
      H1     0.000000000    1.489124508    1.033245507
      H2     0.000000000   -1.489124508    1.033245507"
 
-
   basis = Dict("ao"=>"cc-pVDZ",
              "jkfit"=>"cc-pvtz-jkfit",
              "mp2fit"=>"cc-pvdz-rifit")
 
-  EC = ECInfo(ms=MSys(xyz,basis))
-  setup!(EC,ms2=2,charge=-2)
-
+  @opt wf ms2=2 charge=-2
   E,cMO =  dfmcscf(EC,direct=false)
-
 end
 
 """
@@ -402,7 +446,19 @@ end
 function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
   t1 = time_ns()
   method_names = split(methods)
-  setup!(EC;fcidump,occa,occb)
+  if occa != "-"
+    EC.options.wf.occa = occa
+  end
+  if occb != "-"
+    EC.options.wf.occb = occb
+  end
+  if fcidump != ""
+    # read fcidump intergrals
+    EC.fd = read_fcidump(fcidump)
+    t1 = print_time(EC,t1,"read fcidump",1)
+  end
+  setup_space_fd!(EC)
+
   closed_shell, addname = is_closed_shell(EC)
 
   calc_fock_matrix(EC, closed_shell)
diff --git a/src/bohf.jl b/src/bohf.jl
index 97c1fda..00552a1 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -19,6 +19,7 @@ export bohf, bouhf
 """
 function bohf(EC::ECInfo)
   print_info("Bi-orthogonal Hartree-Fock")
+  setup_space_fd!(EC)
   flush(stdout)
   SP = EC.space
   norb = length(SP[':'])
@@ -67,8 +68,8 @@ function bohf(EC::ECInfo)
   println("BO-HF energy: ", EHF)
   flush(stdout)
   delete_temporary_files!(EC)
-  save!(EC, EC.options.scf.save, cMOr, description="BOHF right orbitals")
-  save!(EC, EC.options.scf.save*EC.options.scf.left, cMOl, description="BOHF left orbitals")
+  save!(EC, EC.options.wf.orb, cMOr, description="BOHF right orbitals")
+  save!(EC, EC.options.wf.orb*EC.options.wf.left, cMOl, description="BOHF left orbitals")
   return EHF
 end
 
@@ -79,6 +80,7 @@ end
 """
 function bouhf(EC::ECInfo)
   print_info("Bi-orthogonal unrestricted Hartree-Fock")
+  setup_space_fd!(EC)
   flush(stdout)
   SP = EC.space
   norb = length(SP[':'])
@@ -138,8 +140,8 @@ function bouhf(EC::ECInfo)
   println("BO-UHF energy: ", EHF)
   flush(stdout)
   delete_temporary_files!(EC)
-  save!(EC, EC.options.scf.save, cMOr, description="BOHF right orbitals")
-  save!(EC, EC.options.scf.save*EC.options.scf.left, cMOl, description="BOHF left orbitals")
+  save!(EC, EC.options.wf.orb, cMOr, description="BOHF right orbitals")
+  save!(EC, EC.options.wf.orb*EC.options.wf.left, cMOl, description="BOHF left orbitals")
   return EHF
 end
 
diff --git a/src/dfcc.jl b/src/dfcc.jl
index 55425de..bffbbe1 100644
--- a/src/dfcc.jl
+++ b/src/dfcc.jl
@@ -721,9 +721,11 @@ end
 function additional_info(EC::ECInfo)
   return """Convergence threshold:  $(EC.options.cc.thr)
             Max. iterations:        $(EC.options.cc.maxit)
-            Core type:              $(EC.options.cc.core)
+            Core type:              $(EC.options.wf.core)
             Level shifts:           $(EC.options.cc.shifts) $(EC.options.cc.shiftp)
             SVD-tolerance:          $(EC.options.cc.ampsvdtol)
+            # occupied orbitals to freeze:    $(EC.options.wf.freeze_nocc)
+            # virtual orbitals to freeze:     $(EC.options.wf.freeze_nvirt)
             Projected contravariant exchange: $(EC.options.cc.use_projx)
             Projection in pp-hh term:         $(EC.options.cc.project_vovo_t2)
             Use full T2 for N^5 terms:        $(EC.options.cc.use_full_t2)"""
@@ -754,21 +756,22 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod)
   t1 = time_ns()
   methodname = "SVD-"*method_name(method)
   print_info(methodname, additional_info(EC))
-
+  setup_space_ms!(EC)
+  flush(stdout)
   if method.theory != "DC"
     error("Only DC methods are supported in SVD!")
   end
   do_sing = (method.exclevel[1] == :full)
   # integrals
-  cMO = load_orbitals(EC, EC.options.cc.orbs)
+  cMO = load_orbitals(EC, EC.options.wf.orb)
   ERef = generate_DF_integrals(EC, cMO)
   cMO = nothing
   println("Reference energy: ", ERef)
   println()
 
   space_save = save_space(EC)
-  freeze_core!(EC, EC.options.cc.core, EC.options.cc.freeze_nocc)
-  freeze_nvirt!(EC, EC.options.cc.freeze_nvirt)
+  freeze_core!(EC, EC.options.wf.core, EC.options.wf.freeze_nocc)
+  freeze_nvirt!(EC, EC.options.wf.freeze_nvirt)
 
   # decomposition and starting guess
   fullEMP2 = calc_doubles_decomposition(EC)
diff --git a/src/dfdump.jl b/src/dfdump.jl
index 0e8424d..928ea66 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -5,41 +5,78 @@ using ..ElemCo.ECInfos
 using ..ElemCo.ECInts
 using ..ElemCo.OrbTools
 using ..ElemCo.MSystem
+using ..ElemCo.FockFactory
 using ..ElemCo.FciDump
 using ..ElemCo.TensorTools
 using ..ElemCo.DFTools
+using ..ElemCo.Utils
 
 export dfdump
 
 """
-    generate_integrals(EC::ECInfo, fdump::FDump, cMO)
+    generate_integrals(EC::ECInfo, fdump::FDump, cMO, full_spaces)
 
-  Generate `int2`, `int1` and `int0` integrals for fcidump.
+  Generate `int2`, `int1` and `int0` integrals for fcidump using density fitting.
+
+  `mp2fit` basis is used for `int2` integrals, and `jkfit` basis-correction is
+  used for `int1` and `int0` integrals. 
+  `full_spaces` is a dictionary with spaces without frozen orbitals.
 """
-function generate_integrals(EC::ECInfo, fdump::FDump, cMO)
+function generate_integrals(EC::ECInfo, fdump::FDump, cMO, full_spaces)
   @assert !fdump.uhf # TODO: uhf
   bao = generate_basis(EC.ms, "ao")
   bfit = generate_basis(EC.ms, "mp2fit")
-  hAO = kinetic(bao) + nuclear(bao)
-  fdump.int1 = cMO' * hAO * cMO
+  jkfit = generate_basis(EC.ms, "jkfit")
+  core_orbs = setdiff(full_spaces['o'], EC.space['o'])
+  wocore = setdiff(1:size(cMO,2), core_orbs)
 
   PQ = ERI_2e2c(bfit)
   M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
+  PQ = nothing
   μνP = ERI_2e3c(bao,bfit)
   @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L]
   μνP = nothing
   M = nothing
-  @tensoropt pqL[p,q,L] := cMO[μ,p] * μνL[μ,ν,L] * cMO[ν,q]
+  cMOval = cMO[:,wocore]
+  @tensoropt pqL[p,q,L] := cMOval[μ,p] * μνL[μ,ν,L] * cMOval[ν,q]
   μνL = nothing
   @assert fdump.triang # store only upper triangle
   # <pr|qs> = sum_L pqL[p,q,L] * pqL[r,s,L]
-  fdump.int2 = zeros(size(cMO,1),size(cMO,1),(size(cMO,1)+1)*size(cMO,1)÷2)
+  norbs = length(wocore)
+  println("norbs: ", norbs)
+  fdump.int2 = zeros(norbs,norbs,(norbs+1)*norbs÷2)
   Threads.@threads for s = 1:size(pqL,1)
     q = 1:s # only upper triangle
     Iq = uppertriangular_range(s)
     @tensoropt fdump.int2[:,:,Iq][p,r,q] = pqL[:,q,:][p,q,L] * pqL[:,s,:][r,L]
   end
-  fdump.int0 = nuclear_repulsion(EC.ms)
+  pqL = nothing
+
+  hAO = kinetic(bao) + nuclear(bao)
+  cMO2 = cMO[:,full_spaces['o']]
+  @tensoropt hii = cMO2[μ,i] * hAO[μ,ν] * cMO2[ν,i]
+  # fock matrix from fdump.int2
+  ncore_orbs = length(core_orbs)
+  spm = 1:norbs
+  @assert core_orbs == 1:ncore_orbs "Only simple 1:ncore_orbs core orbitals implemented"
+  spo = EC.space['o'] .- ncore_orbs
+  @tensoropt begin 
+    fock[p,q] := 2.0*detri_int2(fdump.int2, norbs, spm, spo, spm, spo)[p,i,q,i] 
+    fock[p,q] -= detri_int2(fdump.int2, norbs, spm, spo, spo, spm)[p,i,i,q]
+  end
+  space_save = save_space(EC)
+  restore_space!(EC, full_spaces)
+  generate_AO_DF_integrals(EC, "jkfit"; save3idx=false)
+  fock_jkfit = gen_dffock(EC, cMO, bao, jkfit)
+  restore_space!(EC, space_save)
+  fock_jkfitMO = cMO' * fock_jkfit * cMO
+  fdump.int1 = fock_jkfitMO[wocore,wocore] - fock
+  Enuc = nuclear_repulsion(EC.ms)
+  fdump.int0 = Enuc + hii + sum(diag(fock_jkfitMO)[core_orbs]) - sum(diag(fdump.int1)[spo])
+
+  # reference energy
+  eRef = Enuc + hii + sum(diag(fock_jkfitMO)[full_spaces['o']]) 
+  println("Reference energy: ", eRef)
 end
 
 """ 
@@ -50,20 +87,30 @@ end
 """
 function dfdump(EC::ECInfo)
   println("generating integrals")
+  setup_space_ms!(EC)
   dumpfile = EC.options.int.fcidump 
   if !EC.options.int.df
     error("Only density-fitted integrals implemented")
   end
   cMO = load_orbitals(EC)
-  nelec = guess_nelec(EC.ms)
-  fdump = FDump(size(cMO,2), nelec)
-  generate_integrals(EC, fdump, cMO)
+
+  space_save = save_space(EC)
+  ncore_orbs = freeze_core!(EC, EC.options.wf.core, EC.options.wf.freeze_nocc)
+  nfrozvirt = freeze_nvirt!(EC, EC.options.wf.freeze_nvirt)
+
+  nelec = guess_nelec(EC.ms) - 2*ncore_orbs
+  norbs = size(cMO,2) - ncore_orbs - nfrozvirt
+  fdump = FDump(norbs, nelec)
+  generate_integrals(EC, fdump, cMO[:,1:end-nfrozvirt], space_save)
+  restore_space!(EC, space_save)
   if length(dumpfile) > 0
     println("writing fcidump $dumpfile")
     write_fcidump(fdump, dumpfile, -1.0)  
   else
     EC.fd = fdump
   end
+  draw_endline()
+  return
 end
 
 end
diff --git a/src/dfhf.jl b/src/dfhf.jl
index 4e23ba5..87c24cf 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -19,6 +19,7 @@ export dfhf, generate_integrals
 """
 function dfhf(EC::ECInfo)
   print_info("DF-HF")
+  setup_space_ms!(EC)
   diis = Diis(EC)
   thren = sqrt(EC.options.scf.thr)*0.1
   direct = EC.options.scf.direct
@@ -65,8 +66,9 @@ function dfhf(EC::ECInfo)
     # display(ϵ)
   end
   println("DF-HF energy: ", EHF)
+  draw_endline()
   delete_temporary_files!(EC)
-  save!(EC, EC.options.scf.save, cMO, description="DFHF orbitals")
+  save!(EC, EC.options.wf.orb, cMO, description="DFHF orbitals")
   return EHF
 end
 
diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl
index 1c82a7e..c45185e 100644
--- a/src/dfmcscf.jl
+++ b/src/dfmcscf.jl
@@ -373,6 +373,7 @@ Main body of Density-Fitted Multi-Configurational Self-Consistent-Field method
 """
 function dfmcscf(EC::ECInfo; direct=false, guess=:SAD, IterMax=50)
   print_info("DF-MCSCF")
+  setup_space_ms!(EC)
   Enuc = generate_AO_DF_integrals(EC, "jkfit"; save3idx=!direct)
   sao = load(EC,"S_AA")
   nAO = size(sao,2) # number of atomic orbitals
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index ed395ee..9cf2739 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -7,9 +7,10 @@ using ..ElemCo.FciDump
 using ..ElemCo.MSystem
 
 export ECInfo, setup!, set_options!, parse_orbstring, get_occvirt
+export setup_space_fd!, setup_space_ms!, setup_space!
 export freeze_core!, freeze_nocc!, freeze_nvirt!, save_space, restore_space!
 export n_occ_orbs, n_occb_orbs, n_orbs, n_virt_orbs, n_virtb_orbs, len_spaces
-export file_exists, add_file!, delete_file!, delete_files!, delete_temporary_files!
+export file_exists, add_file!, copy_file!, delete_file!, delete_files!, delete_temporary_files!
 export isalphaspin, space4spin
 
 include("options.jl")
@@ -22,10 +23,8 @@ include("options.jl")
   $(FIELDS)
 """
 @with_kw mutable struct ECInfo <: AbstractECInfo
-  """ path to main scratch directory. """
-  scr0::String = joinpath(tempdir(),"elemcojlscr")
-  """ path to working scratch directory. """
-  scr::String = scr0
+  """ path to scratch directory. """
+  scr::String = mktempdir(mkpath(joinpath(tempdir(),"elemcojlscr")))
   """ extension of temporary files. """
   ext::String = ".bin"
   """ output file. """
@@ -77,42 +76,54 @@ include("options.jl")
   space::Dict{Char,Any} = Dict{Char,Any}()
 end
 
-""" 
-    setup!(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, ms2=0)
+"""
+    setup_space_fd!(EC::ECInfo)
 
-  Setup ECInfo from fcidump or molecular system.
+  Setup EC.space from fcidump EC.fd.
 """
-function setup!(EC::ECInfo; fcidump="", occa="-", occb="-", nelec=0, charge=0, ms2=0)
-  t1 = time_ns()
-  # create scratch directory
-  mkpath(EC.scr0)
-  if EC.scr == EC.scr0 || isempty(EC.scr)
-    # create a new scratch directory
-    EC.scr = mktempdir(EC.scr0)
-  end
-  if fcidump != ""
-    # read fcidump intergrals
-    EC.fd = read_fcidump(fcidump)
-    t1 = print_time(EC,t1,"read fcidump",1)
-  end
-  if fd_exists(EC.fd)
-    println(size(EC.fd.int2))
-    norb = headvar(EC.fd, "NORB")
-    nelec = (nelec==0) ? headvar(EC.fd, "NELEC") : nelec
-    nelec -= charge
-    ms2 = (ms2==0) ? headvar(EC.fd, "MS2") : ms2
-    orbsym = convert(Vector{Int},headvar(EC.fd, "ORBSYM"))
-  elseif ms_exists(EC.ms)
-    norb = guess_norb(EC.ms) 
-    nelec = (nelec==0) ? guess_nelec(EC.ms) : nelec
-    nelec -= charge
-    ms2 = (ms2==0) ? mod(nelec,2) : ms2
-    orbsym = ones(Int,norb)
-  else
-    error("No molecular system or fcidump specified!")
-  end
+function setup_space_fd!(EC::ECInfo)
+  @assert fd_exists(EC.fd) "EC.fd is not set up!"
+  nelec = EC.options.wf.nelec
+  charge = EC.options.wf.charge
+  ms2 = EC.options.wf.ms2
 
+  norb = headvar(EC.fd, "NORB")
+  nelec = (nelec < 0) ? headvar(EC.fd, "NELEC") : nelec
+  nelec -= charge
+  ms2 = (ms2 < 0) ? headvar(EC.fd, "MS2") : ms2
+  orbsym = convert(Vector{Int},headvar(EC.fd, "ORBSYM"))
+  setup_space!(EC, norb, nelec, ms2, orbsym)
+end
+
+"""
+    setup_space_ms!(EC::ECInfo)
+
+  Setup EC.space from molecular system EC.ms.
+"""
+function setup_space_ms!(EC::ECInfo)
+  @assert ms_exists(EC.ms) "EC.ms is not set up!"
+  nelec = EC.options.wf.nelec
+  charge = EC.options.wf.charge
+  ms2 = EC.options.wf.ms2
+
+  norb = guess_norb(EC.ms) 
+  nelec = (nelec < 0) ? guess_nelec(EC.ms) : nelec
+  nelec -= charge
+  ms2 = (ms2 < 0) ? mod(nelec,2) : ms2
+  orbsym = ones(Int,norb)
+  setup_space!(EC, norb, nelec, ms2, orbsym)
+end
+
+"""
+    setup_space!(EC::ECInfo, norb, nelec, ms2, orbsym)
+
+  Setup EC.space from `norb`, `nelec`, `ms2`, `orbsym` or `occa`/`occb`.
+"""
+function setup_space!(EC::ECInfo, norb, nelec, ms2, orbsym)
+  occa = EC.options.wf.occa
+  occb = EC.options.wf.occb
   SP = EC.space
+  println("Number of orbitals: ", norb)
   SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec; ms2, orbsym)
   SP[':'] = 1:norb
   return
@@ -184,6 +195,7 @@ function freeze_core!(EC::ECInfo, core::Symbol, freeze_nocc::Int)
     freeze_nocc = guess_ncore(EC.ms, core)
   end
   freeze_nocc!(EC, freeze_nocc)
+  return freeze_nocc
 end
 
 """
@@ -195,12 +207,14 @@ function freeze_nocc!(EC::ECInfo, nfreeze::Int)
   if nfreeze > n_occ_orbs(EC) || nfreeze > n_occb_orbs(EC) 
     error("Cannot freeze more occupied orbitals than there are.")
   end
-  if nfreeze > 0
-    println("Freezing ", nfreeze, " occupied orbitals")
-    println()
+  if nfreeze <= 0
+    return 0
   end
+  println("Freezing ", nfreeze, " occupied orbitals")
+  println()
   EC.space['o'] = EC.space['o'][nfreeze+1:end]
   EC.space['O'] = EC.space['O'][nfreeze+1:end]
+  return nfreeze
 end
 
 """
@@ -212,12 +226,14 @@ function freeze_nvirt!(EC::ECInfo, nfreeze::Int)
   if nfreeze > n_virt_orbs(EC) || nfreeze > n_virtb_orbs(EC) 
     error("Cannot freeze more virtual orbitals than there are.")
   end
-  if nfreeze > 0
-    println("Freezing ", nfreeze, " virtual orbitals")
-    println()
+  if nfreeze <= 0
+    return 0
   end
+  println("Freezing ", nfreeze, " virtual orbitals")
+  println()
   EC.space['v'] = EC.space['v'][1:end-nfreeze]
   EC.space['V'] = EC.space['V'][1:end-nfreeze]
+  return nfreeze
 end
 
 """
@@ -260,7 +276,7 @@ end
   Check if file `name` exists in ECInfo.
 """
 function file_exists(EC::ECInfo, name::String)
-  return haskey(EC.files,name)
+  return haskey(EC.files, name)
 end
 
 """
@@ -270,10 +286,27 @@ end
   Possible description: `tmp` (temporary).
 """
 function add_file!(EC::ECInfo, name::String, descr::String; overwrite=false)
-  if !file_exists(EC,name) || overwrite
+  if !file_exists(EC, name) || overwrite
     EC.files[name] = descr
   else
-    error("File $name already exists in ECInfo.")
+    error("File $name already exists in ECInfo. Use overwrite=true to overwrite.")
+  end
+end
+
+"""
+    copy_file!(EC::ECInfo, from::AbstractString, to::AbstractString; overwrite=false)
+
+  Copy file `from` to `to`.
+"""
+function copy_file!(EC::ECInfo, from::AbstractString, to::AbstractString; overwrite=false)
+  if !file_exists(EC, from)
+    error("File $from is not registered in ECInfo.")
+  end
+  if !file_exists(EC, to) || overwrite
+    EC.files[to] = EC.files[from]
+    cp(joinpath(EC.scr, from*EC.ext), joinpath(EC.scr, to*EC.ext), force=true)
+  else
+    error("File $to already exists in ECInfo. Use overwrite=true to overwrite.")
   end
 end
 
@@ -283,7 +316,7 @@ end
   Delete file `name` from ECInfo.
 """
 function delete_file!(EC::ECInfo, name::AbstractString)
-  if !file_exists(EC,name)
+  if !file_exists(EC, name)
     error("File $name is not registered in ECInfo.")
   end
   rm(joinpath(EC.scr, name*EC.ext), force=true)
diff --git a/src/options.jl b/src/options.jl
index 5d8f62a..d2d9cf1 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -1,7 +1,42 @@
 # Options
 
+"""
+  Options for wavefunction/orbitals.
+
+  $(FIELDS)
+"""
+@with_kw mutable struct WfOptions
+  """ spin magnetic quantum number times two (2×mₛ) of the system. """
+  ms2::Int = -1
+  """ number of electrons. If < 0, the number of electrons is 
+  read from the FCIDump file or guessed for the neutral system. """
+  nelec::Int = -1
+  """ charge of the system (relative to nelec/FCIDump/neutral system!). """
+  charge::Int = 0
+  """ filename of MO coefficients. 
+  Used by all programs to read and write orbitals from/to file. """
+  orb::String = "C_Am"
+  """ addition to the filename for left orbitals (for biorthogonal calculations). """
+  left::String = "-left"
+  """ core type for frozen-core approximation: 
+  - :none (no frozen-core approximation), 
+  - :small (semi-core orbitals correlated), 
+  - :large (semi-core orbitals frozen). """
+  core::Symbol = :large
+  """ number of occupied (core) orbitals to freeze (overwrites core). """
+  freeze_nocc::Int = -1
+  """ number of virtual (highest) orbitals to freeze. """
+  freeze_nvirt::Int = 0
+  """ occupied α (or closed-shell) orbitals. """
+  occa::String = "-"
+  """ occupied β orbitals. 
+  If `occb::String` is empty, the occupied β orbitals are the same as the occupied α orbitals (closed-shell case)."""
+  occb::String = "-"
+end
+
+
 """ 
-  Options for SCF calculation
+  Options for SCF calculation.
 
   $(FIELDS)    
 """
@@ -16,16 +51,10 @@
   direct::Bool = false
   """ orbital guess. """
   guess::Symbol = :SAD
-  """ filename of orbitals for orbital guess. """
-  orbsguess::String = "C_Am"
-  """ filename to save orbitals. """
-  save::String = "C_Am"
-  """ addition to the filename for left orbitals (for biorthogonal calculations). """
-  left::String = "-left"
 end
 
 """ 
-  Options for Coupled-Cluster calculation
+  Options for Coupled-Cluster calculation.
 
   $(FIELDS)
 """
@@ -34,15 +63,6 @@ end
   thr::Float64 = 1.e-10
   """ maximum number of iterations. """
   maxit::Int = 50
-  """ core type for frozen-core approximation: 
-  - :none (no frozen-core approximation), 
-  - :small (semi-core orbitals correlated), 
-  - :large (semi-core orbitals frozen). """
-  core::Symbol = :large
-  """ number of occupied (core) orbitals to freeze (overwrites core). """
-  freeze_nocc::Int = -1
-  """ number of virtual (highest) orbitals to freeze. """
-  freeze_nvirt::Int = 0
   """ level shift for singles. """
   shifts::Float64 = 0.15
   """ level shift for doubles. """
@@ -80,12 +100,11 @@ end
   project_vovo_t2::Int = 2
   """ decompose full doubles amplitudes in SVD-DCSD (slow). """
   decompose_full_doubles::Bool = false
-  """ filename of orbitals (for non-fcidump calculations). """
-  orbs::String = ""
   """ main part of filename for start amplitudes. 
-      For example, the singles amplitudes are read from `start*"_singles.bin"` """
+      For example, the singles amplitudes are read from `start*"_singles"` """
   start::String = "cc_amplitudes"
-  """ main part of filename to save amplitudes. """
+  """ main part of filename to save amplitudes.
+      For example, the singles amplitudes are saved to `save*"_singles"` """
   save::String = "cc_amplitudes"
 end
 
@@ -99,8 +118,6 @@ end
   df::Bool = true
   """ store integrals in FCIDump format. """
   fcidump::String = ""
-  """ filename of orbitals for MO transformation. If empty: ScfOptions.save is used. """
-  orbs::String = ""
 end
 
 """ 
@@ -126,11 +143,13 @@ end
 end
 
 """ 
-  Options for ElemCo.jl
+  Options for ElemCo.jl.
 
   $(FIELDS)
 """  
 @with_kw mutable struct Options
+  """ Wavefunction options. """
+  wf::WfOptions = WfOptions()
   """ SCF options. """
   scf::ScfOptions = ScfOptions()
   """ Integral options. """
diff --git a/src/orbtools.jl b/src/orbtools.jl
index 79dc17a..e6de4e0 100644
--- a/src/orbtools.jl
+++ b/src/orbtools.jl
@@ -54,7 +54,7 @@ end
   - :HCORE from core Hamiltonian
   - :SAD from atomic densities
   - :GWH not implemented yet
-  - :ORB from previous orbitals stored in file `EC.options.scf.orbsguess`
+  - :ORB from previous orbitals stored in file `EC.options.wf.orb`
 """
 function guess_orb(EC::ECInfo, guess::Symbol)
   if guess == :HCORE || guess == :hcore
@@ -64,7 +64,7 @@ function guess_orb(EC::ECInfo, guess::Symbol)
   elseif guess == :GWH || guess == :gwh
     return guess_gwh(EC)
   elseif guess == :ORB || guess == :orb
-    return load(EC,EC.options.scf.orbsguess)
+    return load(EC,EC.options.wf.orb)
   else
     error("unknown guess type")
   end
@@ -76,17 +76,14 @@ end
   Load (last) orbitals.
   
   - from file `orbsfile` if not empty
-  - from file `EC.options.int.orbs` if not empty
-  - from file `EC.options.scf.save` if not empty
+  - from file `EC.options.wf.orb` if not empty
   - error if all files are empty
 """
 function load_orbitals(EC::ECInfo, orbsfile::String="")
   if !isempty(strip(orbsfile))
     # orbsfile will be used
-  elseif !isempty(strip(EC.options.int.orbs))
-    orbsfile = EC.options.int.orbs
-  elseif !isempty(strip(EC.options.scf.save))
-    orbsfile = EC.options.scf.save
+  elseif !isempty(strip(EC.options.wf.orb))
+    orbsfile = EC.options.wf.orb
   else
     error("no orbitals found")
   end
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 7816e59..57a911e 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -7,7 +7,9 @@ using ..ElemCo.ECInfos
 using ..ElemCo.FciDump
 using ..ElemCo.MIO
 
-export save!, load, mmap, newmmap, closemmap, ints1, ints2, sqrtinvchol, invchol, rotate_eigenvectors_to_real!
+export save!, load, mmap, newmmap, closemmap
+export ints1, ints2, detri_int2
+export sqrtinvchol, invchol, rotate_eigenvectors_to_real!
 export get_spaceblocks
 
 """
@@ -82,15 +84,14 @@ function ints1(EC::ECInfo, spaces::String, spincase = nothing)
 end
 
 """ 
-    triinds(EC::ECInfo, sp1::AbstractArray{Int}, sp2::AbstractArray{Int}, reverseCartInd = false)
+    triinds(norb, sp1::AbstractArray{Int}, sp2::AbstractArray{Int}, reverseCartInd = false)
 
   Generate set of CartesianIndex for addressing the lhs and 
-  a bitmask for the rhs for transforming a triangular index from ':' 
+  a bitmask for the rhs for transforming a triangular index from 1:norb  
   to two original indices in spaces sp1 and sp2.
   If `reverse`: the cartesian indices are reversed.
 """
-function triinds(EC::ECInfo, sp1::AbstractArray{Int}, sp2::AbstractArray{Int}, reverseCartInd = false)
-  norb = length(EC.space[':'])
+function triinds(norb, sp1::AbstractArray{Int}, sp2::AbstractArray{Int}, reverseCartInd = false)
   # triangular index (TODO: save in EC or FDump)
   tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
   mask = falses(norb,norb)
@@ -132,23 +133,33 @@ function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true)
     sc = spincase
   end
   allint = integ2(EC.fd, sc)
+  norb = length(EC.space[':'])
   if ndims(allint) == 4
     return allint[EC.space[spaces[1]],EC.space[spaces[2]],EC.space[spaces[3]],EC.space[spaces[4]]]
   elseif detri
     # last two indices as a triangular index, desymmetrize
-    @assert ndims(allint) == 3
-    out = Array{Float64}(undef,length(EC.space[spaces[1]]),length(EC.space[spaces[2]]),length(EC.space[spaces[3]]),length(EC.space[spaces[4]]))
-    cio, maski = triinds(EC,EC.space[spaces[3]],EC.space[spaces[4]])
-    out[:,:,cio] = allint[EC.space[spaces[1]],EC.space[spaces[2]],maski]
-    cio, maski = triinds(EC,EC.space[spaces[4]],EC.space[spaces[3]],true)
-    out[:,:,cio] = permutedims(allint[EC.space[spaces[2]],EC.space[spaces[1]],maski],(2,1,3))
-    return out
+    return detri_int2(allint, norb, EC.space[spaces[1]], EC.space[spaces[2]], EC.space[spaces[3]], EC.space[spaces[4]])
   else
-    cio, maski = triinds(EC,EC.space[spaces[3]],EC.space[spaces[4]])
+    cio, maski = triinds(norb, EC.space[spaces[3]], EC.space[spaces[4]])
     return allint[EC.space[spaces[1]],EC.space[spaces[2]],maski]
   end
 end
 
+""" 
+    detri_int2(allint2, norb, sp1, sp2, sp3, sp4)
+
+  Return full 2e⁻ integrals <sp1 sp2 | sp3 sp4> from allint2 with last two indices as a triangular index.
+"""
+function detri_int2(allint2, norb, sp1, sp2, sp3, sp4)
+  @assert ndims(allint2) == 3
+  out = Array{Float64}(undef,length(sp1),length(sp2),length(sp3),length(sp4))
+  cio, maski = triinds(norb, sp3, sp4)
+  out[:,:,cio] = allint2[sp1,sp2,maski]
+  cio, maski = triinds(norb, sp4, sp3, true)
+  out[:,:,cio] = permutedims(allint2[sp2,sp1,maski], (2,1,3))
+  return out
+end
+
 """ 
     sqrtinvchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
 
diff --git a/test/df_hf.jl b/test/df_hf.jl
index 9e3557d..102da84 100644
--- a/test/df_hf.jl
+++ b/test/df_hf.jl
@@ -1,10 +1,10 @@
 @testset "DF-HF Closed-Shell Test" begin
-epsilon    =   1.e-6
-EHF_test   = -76.02253606201079
-EMP2_test  =  -0.20694998731941067
-EDCSD_test =  -0.22117576578925288
-ESVDDCSD_test =  -0.22033190678332468
-ESVDDCSD_ft_test =  -0.21996137547664377
+epsilon    =  1.e-6
+EHF_test   =      -76.02145513971418
+EMP2_test  =      -0.204723138509385
+EDCSD_test =      -0.219150244853825
+ESVDDCSD_test =   -0.220331906783324
+ESVDDCSD_ft_test =-0.219961375476643
 
 try
   using ElemCo.MSystem
@@ -27,7 +27,6 @@ basis = Dict("ao"=>"cc-pVDZ",
 
 EC = ECInfo(ms=MSys(xyz,basis))
 
-setup!(EC)
 EC.options.scf.direct=true
 dfhf(EC)
 fcidump = "DF_HF_TEST.FCIDUMP"
diff --git a/test/df_mcscf.jl b/test/df_mcscf.jl
index c848388..0933029 100644
--- a/test/df_mcscf.jl
+++ b/test/df_mcscf.jl
@@ -10,7 +10,7 @@ catch
 #using .MSystem
 end
 
-xyz="bohr
+geometry="bohr
     O      0.000000000    0.000000000   -0.130186067
     H1     0.000000000    1.489124508    1.033245507
     H2     0.000000000   -1.489124508    1.033245507"
@@ -20,11 +20,10 @@ basis = Dict("ao"=>"cc-pVDZ",
             "jkfit"=>"cc-pvtz-jkfit",
             "mp2fit"=>"cc-pvdz-rifit")
 
-EC = ECInfo(ms=MSys(xyz,basis))
-setup!(EC,ms2=2,charge=-2)
+@opt wf ms2=2 charge=-2
 
 E,cMO =  dfmcscf(EC,direct=false)
 
 @test abs(E-EMCSCF_test) < epsilon
 
-end
\ No newline at end of file
+end
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index 9fdd743..978a780 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -22,10 +22,10 @@ try
 catch
   #using .BOHF
 end
-#setup(EC; fcidump)
+#EC.fd = read_fcidump(fcidump)
 EBOHF = bohf(EC)
-CMOr = load(EC, EC.options.scf.save)
-CMOl = load(EC, EC.options.scf.save*EC.options.scf.left)
+CMOr = load(EC, EC.options.wf.orb)
+CMOl = load(EC, EC.options.wf.orb*EC.options.wf.left)
 transform_fcidump(EC.fd, CMOl, CMOr)
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")
 @test abs(EBOHF-EHF) < epsilon
diff --git a/test/runtests.jl b/test/runtests.jl
index 6a1e8f1..c5bc67f 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -5,7 +5,7 @@ using LinearAlgebra
 try
   EC = ECInfo()
 catch
-  import ElemCo: ECdriver
+  import ElemCo: ECdriver,@ECsetup, @tryECsetup, @opt
   using ElemCo.Utils
   using ElemCo.ECInfos
   using ElemCo.ECMethods

From 1096efece56ca65c757e9fc6f3835083c579f042 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 27 Sep 2023 18:39:24 +0200
Subject: [PATCH 148/213] Remove global EC, rename ECsetup to ECinit

Now one can mix functions and macros in the input file
---
 examples/h2o.jl  |  3 +++
 src/ElemCo.jl    | 53 +++++++++++++++++++++++++++++-------------------
 test/h2o.jl      | 11 +++++-----
 test/runtests.jl |  2 +-
 4 files changed, 41 insertions(+), 28 deletions(-)

diff --git a/examples/h2o.jl b/examples/h2o.jl
index 5ce7faf..e2f72d7 100644
--- a/examples/h2o.jl
+++ b/examples/h2o.jl
@@ -2,6 +2,7 @@ include("ElemCo.jl-devel/src/ElemCo.jl")
 using .ElemCo
 #using ElemCo
 
+function main()
 geometry="bohr
      O      0.000000000    0.000000000   -0.130186067
      H1     0.000000000    1.489124508    1.033245507
@@ -16,3 +17,5 @@ basis = Dict("ao"=>"cc-pVDZ",
 @dfhf
 @dfints
 @cc dcsd
+end
+main()
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index c308170..b84f9af 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -59,7 +59,7 @@ using .DfDump
 
 export ECdriver 
 export @loadfile, @savefile, @copyfile
-export @ECsetup, @tryECsetup, @opt, @run, @dfhf, @dfints, @cc, @svdcc
+export @ECinit, @tryECinit, @opt, @run, @dfhf, @dfints, @cc, @svdcc
 
 """
     @loadfile(filename)
@@ -110,44 +110,55 @@ macro copyfile(from_file, to_file, kwargs...)
 end
 
 """ 
-    @ECsetup()
+    @ECinit()
 
-  Setup `EC::ECInfo` from variables `geometry::String` and `basis::Dict{String,Any}`.
-  If `EC` is already setup, it will be overwritten.
-  If `EC` cannot be setup, it will be set to `ECInfo()`.
+  Initialize `EC::ECInfo` and add molecular system and/or fcidump 
+  if variables `geometry::String` and `basis::Dict{String,Any}`
+  and/or `fcidump::String` are defined.
+
+  If `EC` is already initialized, it will be overwritten.
 
   # Examples
 ```julia
 geometry="\nHe 0.0 0.0 0.0"
 basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
-@ECsetup
+@ECinit
 # output
 Occupied orbitals:[1]
 
 ```
 """
-macro ECsetup()
+macro ECinit()
   return quote
+    $(esc(:EC)) = ECInfo()
     try
-      global $(esc(:EC)) = ECInfo(ms=MSys($(esc(:geometry)),$(esc(:basis))))
-    catch
-      global $(esc(:EC)) = ECInfo()
+      $(esc(:EC)).ms = MSys($(esc(:geometry)),$(esc(:basis)))
+    catch err
+      isa(err, UndefVarError) || rethrow(err)
+    end
+    try
+      $(esc(:EC)).fd = read_fcidump($(esc(:fcidump)))
+    catch err
+      isa(err, UndefVarError) || rethrow(err)
     end
   end
 end
 
 """ 
-    @tryECsetup()
+    @tryECinit()
 
-  Setup `EC::ECInfo` from `geometry::String` and `basis::Dict{String,Any}` 
-  if not already done.
+  If `EC::ECInfo` is not yet initialized, run [`@ECinit`](@ref) macro.
 """
-macro tryECsetup()
+macro tryECinit()
   return quote
+    runECinit = [false]
     try
       $(esc(:EC)).ignore_error
     catch
-      $(esc(:@ECsetup))
+      runECinit[1] = true
+    end
+    if runECinit[1]
+      $(esc(:@ECinit))
     end
   end
 end
@@ -160,7 +171,7 @@ end
   The first argument `what` is the name of the option (e.g., `scf`, `cc`, `cholesky`).
   The keyword arguments are the options to be set (e.g., `thr=1.e-14`, `maxit=10`).
   The current state of the options can be stored in a variable, e.g., `opt_cc = EC.options`. 
-  If `EC` is not already setup, it will be done. 
+  If `EC` is not already initialized, it will be done. 
 
 
   # Examples
@@ -173,7 +184,7 @@ macro opt(what, kwargs...)
   strwhat="$what"
   ekwa = [esc(a) for a in kwargs]
   return quote
-    $(esc(:@tryECsetup))
+    $(esc(:@tryECinit))
     if hasproperty($(esc(:EC)).options, Symbol($(esc(strwhat))))
       set_options!($(esc(:EC)).options.$what; $(ekwa...))
     else
@@ -186,7 +197,7 @@ end
 macro run(method, kwargs...)
   ekwa = [esc(a) for a in kwargs]
   return quote
-    $(esc(:@tryECsetup))
+    $(esc(:@tryECinit))
     $method($(esc(:EC)); $(ekwa...))
   end
 end
@@ -198,7 +209,7 @@ end
 """
 macro dfhf()
   return quote
-    $(esc(:@tryECsetup))
+    $(esc(:@tryECinit))
     dfhf($(esc(:EC)))
   end
 end
@@ -212,7 +223,7 @@ end
 """
 macro dfints()
   return quote
-    $(esc(:@tryECsetup))
+    $(esc(:@tryECinit))
     dfdump($(esc(:EC)))
   end
 end
@@ -246,7 +257,7 @@ macro cc(method, kwargs...)
   ekwa = [esc(a) for a in kwargs]
   if kwarg_provided_in_macro(kwargs, :fcidump)
     return quote
-      $(esc(:@tryECsetup))
+      $(esc(:@tryECinit))
       ECdriver($(esc(:EC)), $(esc(strmethod)); $(ekwa...))
     end
   else
diff --git a/test/h2o.jl b/test/h2o.jl
index 5155a92..9ce9274 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -18,14 +18,13 @@ EHF, EMP2, ECCSD, ET3 = ECdriver(EC, "ccsd(t)"; fcidump)
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
-EC = ECInfo()
-EC.options.cholesky.thr = 1.e-4
-EC.options.cc.ampsvdtol = 1.e-2
-EHF, EMP2, EDC_CCSDT = ECdriver(EC, "dc-ccsdt"; fcidump)
+@opt cholesky thr = 1.e-4
+@opt cc ampsvdtol = 1.e-2
+EHF, EMP2, EDC_CCSDT = ECdriver(EC, "dc-ccsdt"; fcidump="")
 @test abs(EDC_CCSDT-EDC_CCSDT_test) < epsilon
 
-EC.options.cc.calc_t3_for_decomposition = true
-EHF, EMP2, EDC_CCSDT = ECdriver(EC, "dc-ccsdt"; fcidump)
+@opt cc calc_t3_for_decomposition = true
+EHF, EMP2, EDC_CCSDT = ECdriver(EC, "dc-ccsdt"; fcidump="")
 @test abs(EDC_CCSDT-EDC_CCSDT_useT3_test) < epsilon
 
 end
diff --git a/test/runtests.jl b/test/runtests.jl
index c5bc67f..2392405 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -5,7 +5,7 @@ using LinearAlgebra
 try
   EC = ECInfo()
 catch
-  import ElemCo: ECdriver,@ECsetup, @tryECsetup, @opt
+  import ElemCo: ECdriver,@ECinit, @tryECinit, @opt
   using ElemCo.Utils
   using ElemCo.ECInfos
   using ElemCo.ECMethods

From 9da1ba631229e07260d23732b222833ff93b5e9d Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 27 Sep 2023 19:41:23 +0200
Subject: [PATCH 149/213] Add option to run selected tests

---
 src/ElemCo.jl      |  8 -------
 test/2d_cc.jl      |  5 +++--
 test/df_hf.jl      | 27 +++++++++-------------
 test/df_mcscf.jl   | 12 +++-------
 test/h2o.jl        |  3 +++
 test/h2o_cation.jl |  3 ++-
 test/h2o_st1.jl    | 16 ++++++-------
 test/runtests.jl   | 56 +++++++++++++++++++++++++++++-----------------
 8 files changed, 64 insertions(+), 66 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index b84f9af..a28b58d 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -341,9 +341,6 @@ function parse_commandline(EC::ECInfo)
     "arg1"
       help = "input file (currently fcidump file)"
       default = "FCIDUMP"
-    "--test", "-t"
-      action = :store_true
-
   end
   args = parse_args(s)
   EC.scr = args["scratch"]
@@ -357,11 +354,6 @@ function parse_commandline(EC::ECInfo)
   method = args["method"]
   occa = args["occa"]
   occb = args["occb"]
-  test = args["test"]
-  if test
-    include(joinpath(@__DIR__,"..","test","runtests.jl"))
-    fcidump_file = ""
-  end
   return fcidump_file, method, occa, occb
 end
 
diff --git a/test/2d_cc.jl b/test/2d_cc.jl
index 21adaca..192a6c1 100644
--- a/test/2d_cc.jl
+++ b/test/2d_cc.jl
@@ -1,11 +1,12 @@
+using ElemCo
 @testset "Two-Determinant CCSD" begin
 epsilon    =   1.e-6
 td_ccsd_ref = -39.04463284087801
 
 fcidump = joinpath(@__DIR__,"CH2.3B1.DZP.ROHF.FCIDUMP")
 
-EC = ECInfo()
+EC = ElemCo.ECInfo()
 EHF, EMP2, ECC, W = ECdriver(EC, "2d-ccsd"; fcidump,occa="-2.1+1.3",occb="1.1+1.2+1.3")
 @test abs(ECC+EHF-W-td_ccsd_ref) < epsilon
 
-end
\ No newline at end of file
+end
diff --git a/test/df_hf.jl b/test/df_hf.jl
index 102da84..17d56d1 100644
--- a/test/df_hf.jl
+++ b/test/df_hf.jl
@@ -1,3 +1,5 @@
+using ElemCo
+
 @testset "DF-HF Closed-Shell Test" begin
 epsilon    =  1.e-6
 EHF_test   =      -76.02145513971418
@@ -6,15 +8,6 @@ EDCSD_test =      -0.219150244853825
 ESVDDCSD_test =   -0.220331906783324
 ESVDDCSD_ft_test =-0.219961375476643
 
-try
-  using ElemCo.MSystem
-  using ElemCo.DFHF
-  using ElemCo.DfDump
-  using ElemCo.DFCoupledCluster
-catch
-  #using .MSystem
-end
-
 xyz="bohr
      O      0.000000000    0.000000000   -0.130186067
      H1     0.000000000    1.489124508    1.033245507
@@ -25,13 +18,13 @@ basis = Dict("ao"=>"cc-pVDZ",
              "jkfit"=>"cc-pvtz-jkfit",
              "mp2fit"=>"cc-pvdz-rifit")
 
-EC = ECInfo(ms=MSys(xyz,basis))
+EC = ElemCo.ECInfo(ms=ElemCo.MSys(xyz,basis))
 
-EC.options.scf.direct=true
-dfhf(EC)
+@opt scf direct=true
+@dfhf
 fcidump = "DF_HF_TEST.FCIDUMP"
-EC.options.int.fcidump=fcidump
-dfdump(EC)
+@opt int fcidump=fcidump
+@dfints
 
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EHF-EHF_test) < epsilon
@@ -40,10 +33,10 @@ EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 
 rm(fcidump)
 
-ESVDDCSD = calc_svd_dc(EC, "dcsd")
+ESVDDCSD = @svdcc dcsd
 @test abs(ESVDDCSD-ESVDDCSD_test) < epsilon
-EC.options.cc.use_full_t2=true
-ESVDDCSD_ft = calc_svd_dc(EC, "dcsd")
+@opt cc use_full_t2=true
+ESVDDCSD_ft = @svdcc dcsd
 @test abs(ESVDDCSD_ft-ESVDDCSD_ft_test) < epsilon
 
 end
diff --git a/test/df_mcscf.jl b/test/df_mcscf.jl
index 0933029..37c024c 100644
--- a/test/df_mcscf.jl
+++ b/test/df_mcscf.jl
@@ -1,15 +1,9 @@
+using ElemCo
+
 @testset "DF-MCSCF HIGH-SPIN OPEN SHELL Test" begin
 epsilon    =   1.e-8
 EMCSCF_test   = -75.39523234954376
 
-try
-using ElemCo.MSystem
-using ElemCo.DFMCSCF
-using ElemCo.DfDump
-catch
-#using .MSystem
-end
-
 geometry="bohr
     O      0.000000000    0.000000000   -0.130186067
     H1     0.000000000    1.489124508    1.033245507
@@ -22,7 +16,7 @@ basis = Dict("ao"=>"cc-pVDZ",
 
 @opt wf ms2=2 charge=-2
 
-E,cMO =  dfmcscf(EC,direct=false)
+E,cMO =  ElemCo.dfmcscf(EC,direct=false)
 
 @test abs(E-EMCSCF_test) < epsilon
 
diff --git a/test/h2o.jl b/test/h2o.jl
index 9ce9274..adfe24c 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -1,3 +1,6 @@
+using ElemCo
+using ElemCo.ECInfos
+
 @testset "H2O Closed-Shell Test" begin
 epsilon    =   1.e-6
 EHF_test   = -75.6457645933
diff --git a/test/h2o_cation.jl b/test/h2o_cation.jl
index 72799da..cea37a7 100644
--- a/test/h2o_cation.jl
+++ b/test/h2o_cation.jl
@@ -1,3 +1,4 @@
+using ElemCo
 @testset "H2O Open-Shell Test" begin
 epsilon    =      1.e-6
 EHF_test   =    -75.337282954481
@@ -9,7 +10,7 @@ ECCSD_UHF_test = -0.168407943239
 
 fcidump = joinpath(@__DIR__,"H2O_CATION.FCIDUMP")
 
-EC = ECInfo()
+EC = ElemCo.ECInfo()
 EHF, EMP2, ECCD = ECdriver(EC, "uccd"; fcidump)
 @test abs(ECCD-ECCD_test) < epsilon
 EHF, EMP2, ECCSD = ECdriver(EC, "uccsd"; fcidump)
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index 978a780..b0e9926 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -1,3 +1,6 @@
+using ElemCo
+using ElemCo.BOHF
+
 @testset "H2O Closed-Shell ST Test" begin
 epsilon    =   1.e-6
 EHF_test   = -76.298014304953
@@ -8,7 +11,7 @@ EBODCSD_test =  -0.0852347071335213
 
 fcidump = joinpath(@__DIR__,"H2O_ST1.FCIDUMP")
 
-EC = ECInfo()
+EC = ElemCo.ECInfo()
 EHF, EMP2, ECCSD = ECdriver(EC, "ccsd"; fcidump)
 @test abs(EHF-EHF_test) < epsilon
 @test abs(EMP2-EMP2_test) < epsilon
@@ -17,16 +20,11 @@ EHF, EMP2, ECCSD = ECdriver(EC, "ccsd"; fcidump)
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
-try
-  using ElemCo.BOHF
-catch
-  #using .BOHF
-end
 #EC.fd = read_fcidump(fcidump)
 EBOHF = bohf(EC)
-CMOr = load(EC, EC.options.wf.orb)
-CMOl = load(EC, EC.options.wf.orb*EC.options.wf.left)
-transform_fcidump(EC.fd, CMOl, CMOr)
+CMOr = @loadfile EC.options.wf.orb
+CMOl = @loadfile EC.options.wf.orb*EC.options.wf.left
+ElemCo.transform_fcidump(EC.fd, CMOl, CMOr)
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")
 @test abs(EBOHF-EHF) < epsilon
 @test abs(EDCSD-EBODCSD_test) < epsilon
diff --git a/test/runtests.jl b/test/runtests.jl
index 2392405..8cdcce8 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -1,38 +1,54 @@
 using Test
 
-using LinearAlgebra
-
-try
-  EC = ECInfo()
-catch
-  import ElemCo: ECdriver,@ECinit, @tryECinit, @opt
-  using ElemCo.Utils
-  using ElemCo.ECInfos
-  using ElemCo.ECMethods
-  using ElemCo.TensorTools
-  using ElemCo.FockFactory
-  using ElemCo.CoupledCluster
-  using ElemCo.FciDump
+# choose what to test with `Pkg.test("ElemCo", test_args=["h2o","df_hf","all"])``
+# or `$ julia runtests.jl h2o df_hf all`
+
+runall = length(ARGS) == 0 || "all" in ARGS
+if runall
+    println("Running ALL tests")
+else
+    println("Running only $ARGS")
 end
 
+#using LinearAlgebra
+#import ElemCo: ECdriver,@ECinit, @tryECinit, @opt
+#using ElemCo.Utils
+#using ElemCo.ECInfos
+#using ElemCo.ECMethods
+#using ElemCo.TensorTools
+#using ElemCo.FockFactory
+#using ElemCo.CoupledCluster
+#using ElemCo.FciDump
+
 @testset verbose = true "FCIDUMP Calculations" begin
 
-include("h2o.jl")
-include("h2o_st1.jl")
-include("h2o_cation.jl")
-include("2d_cc.jl")
+tests = ["h2o", "h2o_st1", "h2o_cation", "2d_cc"]
+for test in tests
+  if runall || test in ARGS
+    include(test*".jl")
+  end
+end
 
 end
 
 @testset verbose = true "DF Calculations" begin
 
-include("df_hf.jl")
-include("df_mcscf.jl")
+tests = ["df_hf", "df_mcscf"]
+for test in tests
+  if runall || test in ARGS
+    include(test*".jl")
+  end
+end
 
 end
 
 @testset verbose = true "Unit tests" begin
 
-include("unit_tests.jl")
+tests = ["unit_tests"]
+for test in tests
+  if runall || test in ARGS
+    include(test*".jl")
+  end
+end
 
 end

From 9c1ec4f535c74e8fd6987af80215758735354803 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 28 Sep 2023 11:22:25 +0200
Subject: [PATCH 150/213] Remove the bash script

---
 ElemCo.sh     | 30 ----------------
 README.md     | 50 +++++++++++++++++++++------
 src/ElemCo.jl | 95 +++------------------------------------------------
 3 files changed, 43 insertions(+), 132 deletions(-)
 delete mode 100755 ElemCo.sh

diff --git a/ElemCo.sh b/ElemCo.sh
deleted file mode 100755
index 7bcd6f8..0000000
--- a/ElemCo.sh
+++ /dev/null
@@ -1,30 +0,0 @@
-#!/usr/bin/env bash
-#
-# run julia script
-# options for julia can be provided by ,e.g., ElemCo.sh @j "-p 10" [other options for the script]
-#
-
-MAIN="src/ElemCo.jl"
-JULIA="julia"
-JULIA_OPTIONS=
-
-if [ $# -gt 1 ]; then
-  if [[ $1 == "@j" ]]; then
-    shift
-    JULIA_OPTIONS=$1
-    shift
-  fi
-fi
-
-UNAME=$(uname -s)
-BASE=$PWD
-if [[ "$UNAME" -eq "Linux" ]]; then
-   BASE=$(dirname $(readlink -f $0))
-elif [[ "$UNAME" -eq "Darwin" ]]; then
-  # uses greadlink from coreutils
-  BASE=$(dirname $(greadlink -f $0))
-fi
-#echo $BASE
-
-$JULIA $JULIA_OPTIONS $BASE/$MAIN "$@"
-
diff --git a/README.md b/README.md
index 1f3f8d3..e9a7eb9 100644
--- a/README.md
+++ b/README.md
@@ -1,32 +1,60 @@
 # ElemCo.jl <img style="float: right;" src="files/coil.png" height=74> <br/><br/>
 
-Julia implementation of various electron-correlation methods (main focus on coupled cluster) 
-using fcidump/npy interface.  
+Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).
+The integrals are obtained from a FCIDUMP file or calculated using the `GaussianBasis` package.
 
 ## Getting started
 
 Requirements: julia (>1.8)
 
-Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, ArgParse, Parameters, IterativeSolvers, GaussianBasis, DocStringExtensions, MKL(optional)
+Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, Parameters, IterativeSolvers, GaussianBasis, DocStringExtensions, MKL(optional)
 
 ## Usage
-
+For a development version of `ElemCo.jl`, clone the repository and create a symbolic link in the working directory to the `ElemCo.jl-devel` directory:
 ```
 cd <working dir>
-ln -s <path_to_ElemCo>/ElemCo.sh .
+ln -s <path_to_ElemCo.jl-devel> .
 ```
 
-`julia` has to be in the PATH (or modify `ElemCo.sh`).
+Default scratch directory path on Windows is the first environment variable found in the ordered list `TMP`, `TEMP`, `USERPROFILE`. 
+On all other operating systems `TMPDIR`, `TMP`, `TEMP`, and `TEMPDIR`. If none of these are found, the path `/tmp` is used. 
+Default scratch folder name is `elemcojlscr`. 
+
+Variable names `fcidump`, `geometry` and `basis` are reserved for the file name of FCIDUMP, geometry specification and basis sets, respectively.
 
-Various options are available (use `-h` option for a list of `ElemCo.jl` options):
+### Example
+#### DCSD calculation using integrals from a FCIDUMP file
+The ground state energy can be calculated using the DCSD method with the following script:
+```julia
+include("ElemCo.jl-devel/src/ElemCo.jl")
+using .ElemCo
 
+fcidump = "../test/H2O.FCIDUMP"
+@cc dcsd
 ```
-./ElemCo.sh [@j "<options to send to julia>"] [-s <scratch dir>] [-m <method name>] [<fcidump file>]
+#### DCSD calculation of the water molecule using density-fitted integrals
+In order to calculate the ground state energy of the water molecule using the DCSD method, the following script can be used:
+```julia
+include("ElemCo.jl-devel/src/ElemCo.jl")
+using .ElemCo
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+@dfhf
+@dfints
+@cc dcsd
 ```
+The `@dfhf` macro calculates the density-fitted Hartree-Fock energy 
+and the `@dfints` macro calculates the density-fitted two-electron integrals which are then employed in the DCSD calculation.
 
-Default scratch dir path on Windows is the first environment variable found in the ordered list `TMP`, `TEMP`, `USERPROFILE`. 
-On all other operating systems `TMPDIR`, `TMP`, `TEMP`, and `TEMPDIR`. If none of these are found, the path `/tmp` is used. 
-Default scratch folder name is `elemcojlscr`. Default fcidump file is `FCIDUMP`.
+Further example scripts are provided in the `examples` directory.
+
+Documentation is available at https://elem.co.il.
 
 ```
 Electron coil
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index a28b58d..1ece879 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -1,9 +1,8 @@
-#!/usr/bin/env julia
-
 """
-ELEctronic Methods of COrrelation 
+       ╭─────────────╮
+Electron Correlation methods
+       ╰─────────────╯
 """
-
 module ElemCo
 
 include("abstractEC.jl")
@@ -41,7 +40,6 @@ end
 using LinearAlgebra
 using Printf
 #BLAS.set_num_threads(1)
-using ArgParse
 using .Utils
 using .ECInfos
 using .ECMethods
@@ -262,6 +260,7 @@ macro cc(method, kwargs...)
     end
   else
     return quote
+      $(esc(:@tryECinit))
       ECdriver($(esc(:EC)), $(esc(strmethod)); fcidump="", $(ekwa...))
     end
   end
@@ -292,71 +291,6 @@ macro svdcc(method="dcsd")
   end
 end
 
-""" 
-    parse_commandline(EC::ECInfo)
-
-Parse command line arguments. 
-"""
-function parse_commandline(EC::ECInfo)
-  s = ArgParseSettings()
-  @add_arg_table! s begin
-    "--method", "-m"
-      help = "method or list of methods to calculate"
-      arg_type = String
-      default = "dcsd"
-    "--scratch", "-s"
-      help = "scratch directory"
-      arg_type = String
-      default = "elemcojlscr"
-    "--verbosity", "-v"
-      help = "verbosity"
-      arg_type = Int
-      default = 2
-    "--output", "-o"
-      help = "output file"
-      arg_type = String
-      default = ""
-    "--occa"
-      help = "occupied α orbitals (in '1-3+5' format)"
-      arg_type = String
-      default = "-"
-    "--occb"
-      help = "occupied β orbitals (in '1-3+6' format)"
-      arg_type = String
-      default = "-"
-    "--force", "-f"
-      help = "supress some of the error messages (ignore_error)"
-      action = :store_true
-    "--choltol", "-c"
-      help = "cholesky threshold"
-      arg_type = Float64
-      default = 1.e-6
-    "--amptol", "-a"
-      help = "amplitude threshold"
-      arg_type = Float64
-      default = 1.e-3
-    "--save_t3"
-      help = "save (T) for decomposition"
-      action = :store_true
-    "arg1"
-      help = "input file (currently fcidump file)"
-      default = "FCIDUMP"
-  end
-  args = parse_args(s)
-  EC.scr = args["scratch"]
-  EC.verbosity = args["verbosity"]
-  EC.out = args["output"]
-  EC.ignore_error = args["force"]
-  EC.options.cholesky.thr = args["choltol"]
-  EC.options.cc.ampsvdtol = args["amptol"]
-  EC.options.cc.calc_t3_for_decomposition = args["save_t3"]
-  fcidump_file = args["arg1"]
-  method = args["method"]
-  occa = args["occa"]
-  occb = args["occb"]
-  return fcidump_file, method, occa, occb
-end
-
 function run_mcscf()
   geometry="bohr
      O      0.000000000    0.000000000   -0.130186067
@@ -557,25 +491,4 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
   end
 end
 
-
-function main()
-  EC = ECInfo()
-  fcidump, method_string, occa, occb = parse_commandline(EC)
-  if fcidump == ""
-    println("No input file given.")
-    return
-  end
-  if EC.out != ""
-    output = EC.out
-  else
-    output = nothing
-  end
-  redirect_stdio(stdout=output) do
-    ECdriver(EC, method_string, fcidump=fcidump, occa=occa, occb=occb)
-  end
-end
-if abspath(PROGRAM_FILE) == @__FILE__
-  main()
-end
-
 end #module

From 6500e84a77d66d63d2e9c91b27e313ab7ec7c56e Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 28 Sep 2023 12:08:19 +0200
Subject: [PATCH 151/213] Fix doc

---
 src/ecinfos.jl | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 9cf2739..c1b58bb 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -188,7 +188,7 @@ end
 
   Freeze `freeze_nocc` occupied orbitals. If `freeze_nocc` is negative: guess the number of core orbitals.
 
-  `core` as in [`guess_ncore`](@ref).
+  `core` as in [`MSystem.guess_ncore`](@ref).
 """
 function freeze_core!(EC::ECInfo, core::Symbol, freeze_nocc::Int)
   if freeze_nocc < 0

From 8d836101da4351c93dbb420cf97a62eede522ec7 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 28 Sep 2023 17:25:17 +0200
Subject: [PATCH 152/213] Call @cc calls @dfints if no integrals calculated

---
 README.md     | 5 ++---
 src/ElemCo.jl | 3 +++
 2 files changed, 5 insertions(+), 3 deletions(-)

diff --git a/README.md b/README.md
index e9a7eb9..9395171 100644
--- a/README.md
+++ b/README.md
@@ -46,11 +46,10 @@ basis = Dict("ao"=>"cc-pVDZ",
              "jkfit"=>"cc-pvtz-jkfit",
              "mp2fit"=>"cc-pvdz-rifit")
 @dfhf
-@dfints
 @cc dcsd
 ```
-The `@dfhf` macro calculates the density-fitted Hartree-Fock energy 
-and the `@dfints` macro calculates the density-fitted two-electron integrals which are then employed in the DCSD calculation.
+The `@dfhf` macro calculates the density-fitted Hartree-Fock energy and orbitals 
+and then DCSD calculation is performed using density-fitted integrals.
 
 Further example scripts are provided in the `examples` directory.
 
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 1ece879..6fbdcb0 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -261,6 +261,9 @@ macro cc(method, kwargs...)
   else
     return quote
       $(esc(:@tryECinit))
+      if !fd_exists($(esc(:EC)).fd)
+        $(esc(:@dfints))
+      end
       ECdriver($(esc(:EC)), $(esc(strmethod)); fcidump="", $(ekwa...))
     end
   end

From 11a86e326265c74608764d64a02bccece0fa5775 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 29 Sep 2023 09:39:14 +0200
Subject: [PATCH 153/213] Add support to xyz files

---
 examples/dcsd4allxyz.jl | 35 +++++++++++++++++
 src/ElemCo.jl           | 24 +++++++++++-
 src/msystem.jl          | 86 +++++++++++++++++++++++++++++++----------
 src/utils.jl            | 27 ++++++++++++-
 test/df_mcscf.jl        |  6 +--
 test/h2o.xyz            |  5 +++
 6 files changed, 156 insertions(+), 27 deletions(-)
 create mode 100644 examples/dcsd4allxyz.jl
 create mode 100644 test/h2o.xyz

diff --git a/examples/dcsd4allxyz.jl b/examples/dcsd4allxyz.jl
new file mode 100644
index 0000000..861697f
--- /dev/null
+++ b/examples/dcsd4allxyz.jl
@@ -0,0 +1,35 @@
+# example: calculate DCSD for all xyz files in the current directory
+# create a symbolic link in the current directory pointing the ElemCo.jl-devel folder
+# ln -s <path-to-ElemCo.jl-devel-folder> .
+
+include("ElemCo.jl-devel/src/ElemCo.jl")
+using .ElemCo
+
+# if non-empty list: calculate only specified xyz files
+calc_only = []
+# don't calculate the following xyz files
+dont_calc = ["Li2.xyz"]
+for file in readdir()
+  if length(calc_only) > 0 && file ∉ calc_only
+    continue
+  end
+  if !isfile(file) || file in dont_calc
+    continue
+  end
+  mainname, extension = @mainname(file) 
+  if extension != "xyz"
+    continue
+  end
+  println(mainname)
+  output = mainname*".out"
+  redirect_stdio(stdout=output) do
+    geometry = file
+    basis = Dict("ao"=>"cc-pVDZ",
+            "jkfit"=>"cc-pvtz-jkfit",
+            "mp2fit"=>"cc-pvtz-rifit")
+    @dfhf
+    @cc dcsd
+  end
+end
+
+
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 6fbdcb0..0934a53 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -56,9 +56,28 @@ using .DfDump
 
 
 export ECdriver 
+export @mainname
 export @loadfile, @savefile, @copyfile
 export @ECinit, @tryECinit, @opt, @run, @dfhf, @dfints, @cc, @svdcc
 
+"""
+    @mainname(file)
+
+  Return the main name of a file, i.e. the part before the last dot
+  and the extension.
+
+  # Examples
+```julia
+julia> @mainname("~/test.xyz")
+("test", "xyz")
+```  
+"""
+macro mainname(file)
+  return quote
+    mainname($(esc(file)))
+  end
+end
+
 """
     @loadfile(filename)
 
@@ -118,7 +137,7 @@ end
 
   # Examples
 ```julia
-geometry="\nHe 0.0 0.0 0.0"
+geometry="He 0.0 0.0 0.0"
 basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit")
 @ECinit
 # output
@@ -130,11 +149,14 @@ macro ECinit()
   return quote
     $(esc(:EC)) = ECInfo()
     try
+      println("Geometry: ",$(esc(:geometry)))
+      println("Basis: ",$(esc(:basis)))
       $(esc(:EC)).ms = MSys($(esc(:geometry)),$(esc(:basis)))
     catch err
       isa(err, UndefVarError) || rethrow(err)
     end
     try
+      println("FCIDump: ",$(esc(:fcidump)))
       $(esc(:EC)).fd = read_fcidump($(esc(:fcidump)))
     catch err
       isa(err, UndefVarError) || rethrow(err)
diff --git a/src/msystem.jl b/src/msystem.jl
index e827997..7aec575 100644
--- a/src/msystem.jl
+++ b/src/msystem.jl
@@ -2,6 +2,7 @@
 Info about molecular system (geometry/basis).
 """
 module MSystem
+using Printf
 using DocStringExtensions
 using ..ElemCo.ECInts
 export MSys, ms_exists, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution
@@ -161,27 +162,18 @@ mutable struct MSys
     xyz_lines = strip.(split(xyz,"\n"))
     if length(xyz_lines) == 0
       error("Empty geometry im MSys")
-    elseif length(xyz_lines) == 1
-      #check whether it's a file
-      error("xyz-files not implemented yet!")
     end
-    array_of_atoms = ACenter[]
-    bohr = true
-    for line in xyz_lines
-      ac, success = try2create_acenter(line,basis,bohr)
-      if success
-        push!(array_of_atoms,ac)
-      else
-        if line == "bohr"
-          bohr = true
-        elseif line == "angstrom"
-          bohr = false
-        elseif line == ""
-          # skip
-        else
-          error("Unsupported xyz line $line")
-        end
+    array_of_atoms, badline = parse_xyz_geometry(xyz_lines, basis)
+    if !isempty(badline) && length(xyz_lines) == 1 && isfile(xyz_lines[1])
+      filename = xyz_lines[1]
+      xyz_lines = strip.(readlines(filename))
+      if length(xyz_lines) == 0
+        error("Empty geometry file $filename im MSys")
       end
+      array_of_atoms, badline = parse_xyz_geometry(xyz_lines, basis)
+    end
+    if !isempty(badline)
+      error("Unsupported xyz line $badline")
     end
     new(array_of_atoms)
   end
@@ -193,6 +185,60 @@ function Base.show(io::IO, val::MSys)
   end
 end
 
+"""
+    parse_xyz_geometry(xyz_lines::AbstractArray, basis::Dict)
+
+  Parse xyz geometry `xyz_lines` stored as a vector of strings.
+  Return array of atomic centers and an empty string in case of success.
+
+  Empty lines are skipped.
+  If the line is `bohr` or `angstrom`: change the units.
+  If the first line is a number: assume xyz format and skip the second line.
+  If parsing fails: return empty array and the line that failed.
+"""
+function parse_xyz_geometry(xyz_lines::AbstractArray, basis::Dict)
+  array_of_atoms = ACenter[]
+  badline = ""
+  bohr = true
+  firstline = true
+  xyz_format = false
+  for line in xyz_lines
+    if xyz_format && firstline
+      # skip second line in xyz format
+      firstline = false
+      continue
+    end
+    ac, success = try2create_acenter(line,basis,bohr)
+    if success
+      push!(array_of_atoms,ac)
+    elseif line == "bohr"
+      bohr = true
+      success = true
+    elseif line == "angstrom"
+      bohr = false
+      success = true
+    elseif line == ""
+      # skip
+      continue
+    elseif firstline
+      # check whether it's the number of atoms in the xyz format
+      natoms = tryparse(Int64,line)
+      xyz_format = !isnothing(natoms)
+      if xyz_format
+        bohr = false # assume angstrom in xyz format
+        # skip the second line
+        continue
+      end
+    end
+    if !success
+      badline = line
+      break
+    end
+    firstline = false
+  end
+  return array_of_atoms, badline
+end
+
 """ 
     ms_exists(ms::MSys)
 
@@ -210,7 +256,7 @@ end
 """
 function genxyz(ac::ACenter; bohr=true)
   name = element_name(ac.name)
-  return string(name," ",b2a(ac.coord[1],bohr)," ",b2a(ac.coord[2],bohr)," ",b2a(ac.coord[3],bohr))
+  return @sprintf("%-3s %16.10f %16.10f %16.10f",name,b2a(ac.coord[1],bohr),b2a(ac.coord[2],bohr),b2a(ac.coord[3],bohr)) 
 end
 
 """ 
diff --git a/src/utils.jl b/src/utils.jl
index e72ddde..3e9f3bd 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -3,7 +3,32 @@ module Utils
 using Printf
 using ..ElemCo.AbstractEC
 
-export print_time, draw_line, draw_wiggly_line, print_info, draw_endline, kwarg_provided_in_macro
+export mainname, print_time, draw_line, draw_wiggly_line, print_info, draw_endline, kwarg_provided_in_macro
+
+"""
+    mainname(file::String)
+
+  Return the main name of a file, i.e. the part before the last dot
+  and the extension.
+
+  Examples:
+  ```
+  julia> mainname("~/test.xyz")
+  ("test", "xyz")
+
+  julia> mainname("test")
+  ("test", "")
+  ```
+"""
+function mainname(file::String)
+  ffile = basename(file)
+  afile = split(ffile,'.')
+  if length(afile) == 1
+    return afile[1], ""
+  else
+    return join(afile[1:end-1], '.'), afile[end]
+  end
+end
 
 """ 
     print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
diff --git a/test/df_mcscf.jl b/test/df_mcscf.jl
index 37c024c..5059a9b 100644
--- a/test/df_mcscf.jl
+++ b/test/df_mcscf.jl
@@ -4,11 +4,7 @@ using ElemCo
 epsilon    =   1.e-8
 EMCSCF_test   = -75.39523234954376
 
-geometry="bohr
-    O      0.000000000    0.000000000   -0.130186067
-    H1     0.000000000    1.489124508    1.033245507
-    H2     0.000000000   -1.489124508    1.033245507"
-
+geometry="h2o.xyz"
 
 basis = Dict("ao"=>"cc-pVDZ",
             "jkfit"=>"cc-pvtz-jkfit",
diff --git a/test/h2o.xyz b/test/h2o.xyz
new file mode 100644
index 0000000..a7b4b72
--- /dev/null
+++ b/test/h2o.xyz
@@ -0,0 +1,5 @@
+3
+
+O 0.000000000  0.0000000000000000 -0.06889149971593306
+H 0.000000000  0.7880107524860626  0.5467699746392954
+H 0.000000000 -0.7880107524860626  0.5467699746392954

From 6b527daabc6985e7af6cadba38b66a874f5bb53e Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 29 Sep 2023 15:55:25 +0200
Subject: [PATCH 154/213] Replace @with_kw with @kwdef
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

VSCode can deal with @kwdef much better, but the default values have to
be included in the description (format: `⟨value⟩`).

Note: we use Base.@kwdef for now to be compatible with julia < 1.9

Parameters.jl dependency is dropped.
---
 Project.toml   |   1 -
 README.md      |   2 +-
 src/diis.jl    |   1 -
 src/dump.jl    |  10 ++---
 src/ecinfos.jl |  16 ++++---
 src/options.jl | 110 ++++++++++++++++++++++++-------------------------
 6 files changed, 68 insertions(+), 72 deletions(-)

diff --git a/Project.toml b/Project.toml
index e6b64bb..abe029d 100644
--- a/Project.toml
+++ b/Project.toml
@@ -12,7 +12,6 @@ LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2"
 Mmap = "a63ad114-7e13-5084-954f-fe012c677804"
 NPZ = "15e1cf62-19b3-5cfa-8e77-841668bca605"
-Parameters = "d96e819e-fc66-5662-9728-84c9c7592b0a"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
diff --git a/README.md b/README.md
index 9395171..e613da5 100644
--- a/README.md
+++ b/README.md
@@ -7,7 +7,7 @@ The integrals are obtained from a FCIDUMP file or calculated using the `Gaussian
 
 Requirements: julia (>1.8)
 
-Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, Parameters, IterativeSolvers, GaussianBasis, DocStringExtensions, MKL(optional)
+Packages: LinearAlgebra, NPZ, Mmap, TensorOperations, Printf, IterativeSolvers, GaussianBasis, DocStringExtensions, MKL(optional)
 
 ## Usage
 For a development version of `ElemCo.jl`, clone the repository and create a symbolic link in the working directory to the `ElemCo.jl-devel` directory:
diff --git a/src/diis.jl b/src/diis.jl
index eaa0032..eb14c01 100644
--- a/src/diis.jl
+++ b/src/diis.jl
@@ -3,7 +3,6 @@
 """
 module DIIS
 using LinearAlgebra
-using Parameters
 using ..ElemCo.MIO
 using ..ElemCo.ECInfos
 
diff --git a/src/dump.jl b/src/dump.jl
index 57cf29e..bb4cfe0 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -9,7 +9,7 @@ module FciDump
 # using LinearAlgebra
 # using NPZ
 using TensorOperations
-using Parameters, DocStringExtensions
+using DocStringExtensions
 using Printf
 using ..ElemCo.MNPY
 
@@ -30,9 +30,9 @@ const FDUMP_KEYS=["NORB", "NELEC", "MS2", "ISYM", "ORBSYM" ]
   The 2-e integrals are stored in the physicists' notation: int2[pqrs] = <pq|rs>
   and for `triang` the last two indices are stored as a single upper triangular index (r <= s)
 
-  $(FIELDS)
+  $(TYPEDFIELDS)
 """
-@with_kw mutable struct FDump
+Base.@kwdef mutable struct FDump
   """ 2-e⁻ integrals for restricted orbitals fcidump. """
   int2::Array{Float64} = []
   """ αα 2-e⁻ integrals for unrestricted orbitals fcidump. """
@@ -51,9 +51,9 @@ const FDUMP_KEYS=["NORB", "NELEC", "MS2", "ISYM", "ORBSYM" ]
   int0::Float64 = 0.0
   """ header of fcidump file, a dictionary of arrays. """
   head::Dict = Dict()
-  """ use an upper triangular index for last two indices of 2e⁻ integrals.""" 
+  """`⟨true⟩` use an upper triangular index for last two indices of 2e⁻ integrals.""" 
   triang::Bool = true
-  """ a convinience variable, has to coincide with `head["IUHF"][1] > 0`. """
+  """`⟨false⟩` a convinience variable, has to coincide with `head["IUHF"][1] > 0`. """
   uhf::Bool = false
 end
 
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index c1b58bb..b93610e 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -1,6 +1,6 @@
 """ Various global infos """
 module ECInfos
-using Parameters, DocStringExtensions
+using DocStringExtensions
 using ..ElemCo.AbstractEC
 using ..ElemCo.Utils
 using ..ElemCo.FciDump
@@ -20,16 +20,14 @@ include("options.jl")
 
   Global information for `ElemCo`.
 
-  $(FIELDS)
+  $(TYPEDFIELDS)
 """
-@with_kw mutable struct ECInfo <: AbstractECInfo
-  """ path to scratch directory. """
+Base.@kwdef mutable struct ECInfo <: AbstractECInfo
+  """`⟨"system-tmpdir/elemcojlscr/jl_*"⟩` path to scratch directory. """
   scr::String = mktempdir(mkpath(joinpath(tempdir(),"elemcojlscr")))
-  """ extension of temporary files. """
+  """`⟨".bin"⟩` extension of temporary files. """
   ext::String = ".bin"
-  """ output file. """
-  out = ""
-  """ verbosity level. """
+  """`⟨2⟩` verbosity level. """
   verbosity::Int = 2
   """ options. """
   options::Options = Options()
@@ -70,7 +68,7 @@ include("options.jl")
   """
   files::Dict{String,String} = Dict{String,String}()
 
-  """ ignore various errors. """
+  """`⟨false⟩` ignore various errors. """
   ignore_error::Bool = false
   """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general. """
   space::Dict{Char,Any} = Dict{Char,Any}()
diff --git a/src/options.jl b/src/options.jl
index d2d9cf1..395dc46 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -3,33 +3,33 @@
 """
   Options for wavefunction/orbitals.
 
-  $(FIELDS)
+  $(TYPEDFIELDS)
 """
-@with_kw mutable struct WfOptions
-  """ spin magnetic quantum number times two (2×mₛ) of the system. """
+Base.@kwdef mutable struct WfOptions
+  """`⟨-1⟩` spin magnetic quantum number times two (2×mₛ) of the system. """
   ms2::Int = -1
-  """ number of electrons. If < 0, the number of electrons is 
+  """`⟨-1⟩` number of electrons. If < 0, the number of electrons is 
   read from the FCIDump file or guessed for the neutral system. """
   nelec::Int = -1
-  """ charge of the system (relative to nelec/FCIDump/neutral system!). """
+  """`⟨0⟩` charge of the system (relative to nelec/FCIDump/neutral system!). """
   charge::Int = 0
-  """ filename of MO coefficients. 
+  """`⟨"C_Am"⟩` filename of MO coefficients. 
   Used by all programs to read and write orbitals from/to file. """
   orb::String = "C_Am"
-  """ addition to the filename for left orbitals (for biorthogonal calculations). """
+  """`⟨"-left"⟩` addition to the filename for left orbitals (for biorthogonal calculations). """
   left::String = "-left"
-  """ core type for frozen-core approximation: 
+  """`⟨:large⟩` core type for frozen-core approximation: 
   - :none (no frozen-core approximation), 
   - :small (semi-core orbitals correlated), 
   - :large (semi-core orbitals frozen). """
   core::Symbol = :large
-  """ number of occupied (core) orbitals to freeze (overwrites core). """
+  """`⟨-1⟩` number of occupied (core) orbitals to freeze (overwrites core). """
   freeze_nocc::Int = -1
-  """ number of virtual (highest) orbitals to freeze. """
+  """`⟨0⟩` number of virtual (highest) orbitals to freeze. """
   freeze_nvirt::Int = 0
-  """ occupied α (or closed-shell) orbitals. """
+  """`⟨"-"⟩` occupied α (or closed-shell) orbitals. """
   occa::String = "-"
-  """ occupied β orbitals. 
+  """`⟨"-"⟩` occupied β orbitals. 
   If `occb::String` is empty, the occupied β orbitals are the same as the occupied α orbitals (closed-shell case)."""
   occb::String = "-"
 end
@@ -38,72 +38,72 @@ end
 """ 
   Options for SCF calculation.
 
-  $(FIELDS)    
+  $(TYPEDFIELDS)    
 """
-@with_kw mutable struct ScfOptions
-  """ convergence threshold. """
+Base.@kwdef mutable struct ScfOptions
+  """`⟨1.e-10⟩` convergence threshold. """
   thr::Float64 = 1.e-10
-  """ maximum number of iterations. """
+  """`⟨50⟩` maximum number of iterations. """
   maxit::Int = 50
-  """ tolerance for imaginary part of MO coefs (for biorthogonal). """
+  """`⟨1.e-8⟩` tolerance for imaginary part of MO coefs (for biorthogonal). """
   imagtol::Float64 = 1.e-8
-  """ direct calculation without storing integrals. """
+  """`⟨false⟩` direct calculation without storing integrals. """
   direct::Bool = false
-  """ orbital guess. """
+  """`⟨:SAD⟩` orbital guess. """
   guess::Symbol = :SAD
 end
 
 """ 
   Options for Coupled-Cluster calculation.
 
-  $(FIELDS)
+  $(TYPEDFIELDS)
 """
-@with_kw mutable struct CcOptions
-  """ convergence threshold. """
+Base.@kwdef mutable struct CcOptions
+  """`⟨1.e-10⟩` convergence threshold. """
   thr::Float64 = 1.e-10
-  """ maximum number of iterations. """
+  """`⟨50⟩` maximum number of iterations. """
   maxit::Int = 50
-  """ level shift for singles. """
+  """`⟨0.15⟩` level shift for singles. """
   shifts::Float64 = 0.15
-  """ level shift for doubles. """
+  """`⟨0.2⟩` level shift for doubles. """
   shiftp::Float64 = 0.2
-  """ level shift for triples. """
+  """`⟨0.2⟩` level shift for triples. """
   shiftt::Float64 = 0.2
-  """ amplitude decomposition threshold. """
+  """`⟨1.e-3⟩` amplitude decomposition threshold. """
   ampsvdtol::Float64 = 1.e-3
-  """ use kext for doubles residual. """
+  """`⟨true⟩` use kext for doubles residual. """
   use_kext::Bool = true
-  """ calculate dressed <vv|vv>. """
+  """`⟨false⟩` calculate dressed <vv|vv>. """
   calc_d_vvvv::Bool = false
-  """ calculate dressed <vv|vo>. """
+  """`⟨false⟩` calculate dressed <vv|vo>. """
   calc_d_vvvo::Bool = false
-  """ calculate dressed <vo|vv>. """
+  """`⟨false⟩` calculate dressed <vo|vv>. """
   calc_d_vovv::Bool = false
-  """ calculate dressed <vv|oo>. """
+  """`⟨false⟩` calculate dressed <vv|oo>. """
   calc_d_vvoo::Bool = false
-  """ use a triangular kext if possible. """
+  """`⟨true⟩` use a triangular kext if possible. """
   triangular_kext::Bool = true
-  """ calculate (T) for decomposition. """
+  """`⟨false⟩` calculate (T) for decomposition. """
   calc_t3_for_decomposition::Bool = false
-  """ imaginary shift for denominator in doubles decomposition. """
+  """`⟨0.0⟩` imaginary shift for denominator in doubles decomposition. """
   deco_ishiftp::Float64 = 0.0
-  """ imaginary shift for denominator in triples decomposition. """
+  """`⟨0.0⟩` imaginary shift for denominator in triples decomposition. """
   deco_ishiftt::Float64 = 0.0
-  """ use a projected exchange for contravariant doubles amplitudes in SVD-DCSD,
+  """`⟨false⟩` use a projected exchange for contravariant doubles amplitudes in SVD-DCSD,
   ``\\tilde T_{XY} = U^{†a}_{iX} U^{†b}_{jY} \\tilde T^{ij}_{ab}``. """
   use_projx::Bool = false
-  """ use full doubles amplitudes in SVD-DCSD. 
+  """`⟨false⟩` use full doubles amplitudes in SVD-DCSD. 
   The decomposition is used only for ``N^6`` scaling terms.  """
   use_full_t2::Bool = false
-  """ what to project in ``v_{ak}^{ci} T^{kj}_{cb}`` in SVD-DCSD:
+  """`⟨2⟩` what to project in ``v_{ak}^{ci} T^{kj}_{cb}`` in SVD-DCSD:
   0: both, 1: amplitudes, 2: residual, 3: robust fit. """
   project_vovo_t2::Int = 2
-  """ decompose full doubles amplitudes in SVD-DCSD (slow). """
+  """`⟨false⟩` decompose full doubles amplitudes in SVD-DCSD (slow). """
   decompose_full_doubles::Bool = false
-  """ main part of filename for start amplitudes. 
+  """`⟨"cc_amplitudes"⟩` main part of filename for start amplitudes. 
       For example, the singles amplitudes are read from `start*"_singles"` """
   start::String = "cc_amplitudes"
-  """ main part of filename to save amplitudes.
+  """`⟨"cc_amplitudes"⟩` main part of filename to save amplitudes.
       For example, the singles amplitudes are saved to `save*"_singles"` """
   save::String = "cc_amplitudes"
 end
@@ -111,43 +111,43 @@ end
 """
   Options for integral calculation.
 
-  $(FIELDS)
+  $(TYPEDFIELDS)
 """
-@with_kw mutable struct IntOptions
-  """ use density-fitted integrals. """
+Base.@kwdef mutable struct IntOptions
+  """`⟨true⟩` use density-fitted integrals. """
   df::Bool = true
-  """ store integrals in FCIDump format. """
+  """`⟨""⟩` store integrals in FCIDump format. """
   fcidump::String = ""
 end
 
 """ 
   Options for Cholesky decomposition.
     
-  $(FIELDS)
+  $(TYPEDFIELDS)
 """
-@with_kw mutable struct CholeskyOptions
-  """ cholesky threshold. """
+Base.@kwdef mutable struct CholeskyOptions
+  """`⟨1.e-6⟩` cholesky threshold. """
   thr::Float64 = 1.e-6
 end
 
 """
   Options for DIIS.
 
-  $(FIELDS)
+  $(TYPEDFIELDS)
 """
-@with_kw mutable struct DiisOptions
-  """ maximum number of DIIS vectors. """
+Base.@kwdef mutable struct DiisOptions
+  """`⟨6⟩` maximum number of DIIS vectors. """
   maxdiis::Int = 6
-  """ DIIS residual threshold. """
+  """`⟨10.0⟩` DIIS residual threshold. """
   resthr::Float64 = 10.0
 end
 
 """ 
   Options for ElemCo.jl.
 
-  $(FIELDS)
+  $(TYPEDFIELDS)
 """  
-@with_kw mutable struct Options
+Base.@kwdef mutable struct Options
   """ Wavefunction options. """
   wf::WfOptions = WfOptions()
   """ SCF options. """

From 062fb0a811d398124bb09e1244f355346e96d572 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 6 Oct 2023 11:26:07 +0200
Subject: [PATCH 155/213] Fix bug in doubles decomposition

---
 src/dfcc.jl  | 7 ++++++-
 src/dfhf.jl  | 2 ++
 src/utils.jl | 3 +++
 3 files changed, 11 insertions(+), 1 deletion(-)

diff --git a/src/dfcc.jl b/src/dfcc.jl
index bffbbe1..92b5332 100644
--- a/src/dfcc.jl
+++ b/src/dfcc.jl
@@ -273,6 +273,7 @@ end
 """
 function calc_doubles_decomposition_without_doubles(EC::ECInfo)
   println("Decomposition without doubles using threshold ", EC.options.cc.ampsvdtol)
+  flush(stdout)
   nocc = n_occ_orbs(EC)
   nvirt = n_virt_orbs(EC)
   SP = EC.space
@@ -290,6 +291,7 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo)
     println("MP2 imaginary shift for decomposition: ", shifti)
     println("MP2 imaginary shifted correlation energy: ", fullEMP2)
   end
+  flush(stdout)
   if EC.options.cc.use_full_t2
     T2 = try2start_doubles(EC)
     if size(T2) != (nvirt,nvirt,nocc,nocc)
@@ -340,6 +342,7 @@ end
 """
 function calc_doubles_decomposition_with_doubles(EC::ECInfo)
   println("Decomposition with doubles using threshold ", EC.options.cc.ampsvdtol)
+  flush(stdout)
   nocc = n_occ_orbs(EC)
   nvirt = n_virt_orbs(EC)
   SP = EC.space
@@ -349,6 +352,7 @@ function calc_doubles_decomposition_with_doubles(EC::ECInfo)
   T2 = try2start_doubles(EC)
   if size(T2) != (nvirt,nvirt,nocc,nocc)
     println("Use MP2 doubles for decomposition")
+    flush(stdout)
     shifti = EC.options.cc.deco_ishiftp
     T2 = calc_MP2_amplitudes_from_3idx(EC, voL, shifti)
   end
@@ -356,7 +360,8 @@ function calc_doubles_decomposition_with_doubles(EC::ECInfo)
     save!(EC, "T_vvoo", T2)
   end
   println("decompose full doubles (can be slow!)")
-  UaiX = svd_decompose(reshape(T2, (nvirt*nocc,nvirt*nocc)), nvirt, nocc, EC.options.cc.ampsvdtol)
+  flush(stdout)
+  UaiX = svd_decompose(reshape(permutedims(T2, (1,3,2,4)), (nvirt*nocc,nvirt*nocc)), nvirt, nocc, EC.options.cc.ampsvdtol)
   ϵX, UaiX = rotate_U2pseudocanonical(EC, UaiX)
   save!(EC, "e_X", ϵX)
   #display(UaiX)
diff --git a/src/dfhf.jl b/src/dfhf.jl
index 87c24cf..b85f5df 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -38,6 +38,7 @@ function dfhf(EC::ECInfo)
   EHF = 0.0
   previousEHF = 0.0
   println("Iter     Energy      DE          Res         Time")
+  flush(stdout)
   t0 = time_ns()
   for it=1:EC.options.scf.maxit
     if direct
@@ -57,6 +58,7 @@ function dfhf(EC::ECInfo)
     var = sum(abs2,Δfock)
     tt = (time_ns() - t0)/10^9
     @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt
+    flush(stdout)
     if abs(ΔE) < thren && var < EC.options.scf.thr
       break
     end
diff --git a/src/utils.jl b/src/utils.jl
index 3e9f3bd..7ceda94 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -39,6 +39,7 @@ function print_time(EC::AbstractECInfo, t1, info::AbstractString, verb::Int)
   t2 = time_ns()
   if verb < EC.verbosity
     @printf "Time for %s:\t %8.2f \n" info (t2-t1)/10^9
+    flush(stdout)
   end
   return t2
 end
@@ -77,6 +78,7 @@ function print_info(info::AbstractString, additional_info::AbstractString="")
     println(additional_info)
     draw_thin_line()
   end
+  flush(stdout)
 end
 
 """
@@ -86,6 +88,7 @@ end
 """
 function draw_endline(n=63)
   println(repeat("═", n))
+  flush(stdout)
 end
 
 """

From e8ef714ab4d9330f6da59ceed66a2cc118a3a78f Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 19 Oct 2023 09:12:16 +0200
Subject: [PATCH 156/213] Fix some mistakes in documentation strings

---
 src/ElemCo.jl      | 9 ++++-----
 src/tensortools.jl | 6 +++---
 2 files changed, 7 insertions(+), 8 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 0934a53..cf6ef0a 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -81,7 +81,7 @@ end
 """
     @loadfile(filename)
 
-  Load file `filename` in `EC.scr` directory.
+  Read file `filename` from `EC.scr` directory.
 
   # Example
 ```julia
@@ -190,7 +190,7 @@ end
     
   The first argument `what` is the name of the option (e.g., `scf`, `cc`, `cholesky`).
   The keyword arguments are the options to be set (e.g., `thr=1.e-14`, `maxit=10`).
-  The current state of the options can be stored in a variable, e.g., `opt_cc = EC.options`. 
+  The current state of the options can be stored in a variable, e.g., `opt_cc = @opt cc`. 
   If `EC` is not already initialized, it will be done. 
 
 
@@ -225,7 +225,7 @@ end
 """ 
     @dfhf()
 
-  Run DFHF calculation. The orbitals are stored to `ScfOptions.save`.
+  Run DFHF calculation. The orbitals are stored to `WfOptions.orb`.
 """
 macro dfhf()
   return quote
@@ -238,8 +238,7 @@ end
     @dfints()
 
   Generate 2 and 4-idx MO integrals using density fitting.
-  The MO coefficients are read from `IntOptions.orbs`,
-  and if empty string - from `ScfOptions.save`.
+  The MO coefficients are read from `WfOptions.orbs`.
 """
 macro dfints()
   return quote
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 57a911e..5f386e7 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -167,7 +167,7 @@ end
   
   Starting from ``A^{-1} = A^{-1} L (A^{-1} L)^† = M M^†``
   with ``A = L L^†``.
-  By solving the equation ``L† M = 𝟙`` (for low-rank: using QR decomposition).
+  By solving the equation ``L^† M = 𝟙`` (for low-rank: using QR decomposition).
   Return `M`.
 """
 function sqrtinvchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
@@ -189,9 +189,9 @@ end
 
   Return (pseudo)inverse of a hermitian matrix using Cholesky decomposition .
     
-  ``A^{-1} = A^{-1} L (A^{-1} L)^† = M M^†``
+  The inverse is calculated as ``A^{-1} = A^{-1} L (A^{-1} L)^† = M M^†``
   with ``A = L L^†``.
-  By solving the equation ``L† M = 𝟙`` (for low-rank: using QR decomposition) 
+  By solving the equation ``L^† M = 𝟙`` (for low-rank: using QR decomposition) 
 """
 function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   M = sqrtinvchol(A, tol = tol, verbose = verbose)

From 58f458912e16b75039907021464c42060866f47f Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 19 Oct 2023 15:17:55 +0200
Subject: [PATCH 157/213] Move documentation to the main branch

---
 .gitignore                  |   1 +
 docs/make.jl                |  43 +++++++++++++++++++++
 docs/src/assets/favicon.ico | Bin 0 -> 217150 bytes
 docs/src/assets/logo.png    | Bin 0 -> 51939 bytes
 docs/src/bohf.md            |  18 +++++++++
 docs/src/cc.md              |  24 ++++++++++++
 docs/src/cctools.md         |  26 +++++++++++++
 docs/src/decomptools.md     |  26 +++++++++++++
 docs/src/dfcc.md            |  24 ++++++++++++
 docs/src/dfdump.md          |  24 ++++++++++++
 docs/src/dfhf.md            |  43 +++++++++++++++++++++
 docs/src/dfmcscf.md         |  20 ++++++++++
 docs/src/dftools.md         |  24 ++++++++++++
 docs/src/diis.md            |  30 +++++++++++++++
 docs/src/dump.md            |  31 +++++++++++++++
 docs/src/ecinfos.md         |  48 +++++++++++++++++++++++
 docs/src/ecmethod.md        |  30 +++++++++++++++
 docs/src/elemco.md          |  32 ++++++++++++++++
 docs/src/fockfactory.md     |  24 ++++++++++++
 docs/src/index.md           |  59 ++++++++++++++++++++++++++++
 docs/src/mio.md             |  24 ++++++++++++
 docs/src/mnpy.md            |  24 ++++++++++++
 docs/src/msystem.md         |  74 ++++++++++++++++++++++++++++++++++++
 docs/src/options.md         |  16 ++++++++
 docs/src/orbtools.md        |  24 ++++++++++++
 docs/src/tensortools.md     |  50 ++++++++++++++++++++++++
 docs/src/utils.md           |  24 ++++++++++++
 27 files changed, 763 insertions(+)
 create mode 100644 docs/make.jl
 create mode 100755 docs/src/assets/favicon.ico
 create mode 100644 docs/src/assets/logo.png
 create mode 100644 docs/src/bohf.md
 create mode 100644 docs/src/cc.md
 create mode 100644 docs/src/cctools.md
 create mode 100644 docs/src/decomptools.md
 create mode 100644 docs/src/dfcc.md
 create mode 100644 docs/src/dfdump.md
 create mode 100644 docs/src/dfhf.md
 create mode 100644 docs/src/dfmcscf.md
 create mode 100644 docs/src/dftools.md
 create mode 100644 docs/src/diis.md
 create mode 100644 docs/src/dump.md
 create mode 100644 docs/src/ecinfos.md
 create mode 100644 docs/src/ecmethod.md
 create mode 100644 docs/src/elemco.md
 create mode 100644 docs/src/fockfactory.md
 create mode 100644 docs/src/index.md
 create mode 100644 docs/src/mio.md
 create mode 100644 docs/src/mnpy.md
 create mode 100644 docs/src/msystem.md
 create mode 100644 docs/src/options.md
 create mode 100644 docs/src/orbtools.md
 create mode 100644 docs/src/tensortools.md
 create mode 100644 docs/src/utils.md

diff --git a/.gitignore b/.gitignore
index 187a030..5fbba2c 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,3 +1,4 @@
 Manifest.toml
+docs/build
 examples/*.out
 examples/ElemCo.jl-devel
diff --git a/docs/make.jl b/docs/make.jl
new file mode 100644
index 0000000..d0c6241
--- /dev/null
+++ b/docs/make.jl
@@ -0,0 +1,43 @@
+push!(LOAD_PATH,"../src/")
+using Documenter, ElemCo
+
+DocMeta.setdocmeta!(ElemCo, :DocTestSetup, :(using ElemCo); recursive=true)
+
+makedocs(
+  modules = [ElemCo],
+  format = Documenter.HTML(
+    # Use clean URLs, unless built as a "local" build
+    prettyurls = !("local" in ARGS),
+    assets = ["assets/favicon.ico"],
+  ),
+  sitename="ElemCo.jl documentation",
+  pages = [
+    "Home" => "index.md",
+    "Manual" => [
+      "Running calculations" => "elemco.md",
+      "Options" => "options.md" 
+      ],
+    "Internals" => [
+      "bohf.md",
+      "cc.md",
+      "cctools.md",
+      "decomptools.md",
+      "dfcc.md",
+      "dfdump.md",
+      "dfhf.md",
+      "dfmcscf.md",
+      "dftools.md",
+      "diis.md",
+      "dump.md",
+      "ecinfos.md",
+      "ecmethod.md",
+      "fockfactory.md",
+      "mio.md",
+      "mnpy.md",
+      "msystem.md",
+      "orbtools.md",
+      "tensortools.md",
+      "utils.md"
+    ]
+  ],
+  checkdocs=:exports)
diff --git a/docs/src/assets/favicon.ico b/docs/src/assets/favicon.ico
new file mode 100755
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HcmV?d00001

diff --git a/docs/src/bohf.md b/docs/src/bohf.md
new file mode 100644
index 0000000..c6d26de
--- /dev/null
+++ b/docs/src/bohf.md
@@ -0,0 +1,18 @@
+# Bi-orthogonal Hartree-Fock 
+
+```@meta
+CurrentModule = ElemCo.BOHF
+```
+
+```@docs
+BOHF
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [BOHF]
+Private = false
+Order = [:function]
+```
+
diff --git a/docs/src/cc.md b/docs/src/cc.md
new file mode 100644
index 0000000..c7d1b02
--- /dev/null
+++ b/docs/src/cc.md
@@ -0,0 +1,24 @@
+# Coupled-cluster methods
+
+```@meta
+CurrentModule = ElemCo.CoupledCluster
+```
+
+```@docs
+CoupledCluster
+```
+
+## Exported functions
+ 
+```@autodocs
+Modules = [CoupledCluster]
+Private = false
+Order = [:function]
+``` 
+
+## Internal functions
+```@autodocs
+Modules = [CoupledCluster]
+Public = false
+Order = [:function]
+``` 
diff --git a/docs/src/cctools.md b/docs/src/cctools.md
new file mode 100644
index 0000000..13f0e8e
--- /dev/null
+++ b/docs/src/cctools.md
@@ -0,0 +1,26 @@
+# Coupled-cluster tools
+
+```@meta
+CurrentModule = ElemCo.CCTools
+```
+
+```@docs
+CCTools
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [CCTools]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [CCTools]
+Public = false
+Order = [:function]
+```
+
+
diff --git a/docs/src/decomptools.md b/docs/src/decomptools.md
new file mode 100644
index 0000000..a7cf2b4
--- /dev/null
+++ b/docs/src/decomptools.md
@@ -0,0 +1,26 @@
+# Tensor-decomposition tools
+
+```@meta
+CurrentModule = ElemCo.DecompTools
+```
+
+```@docs
+DecompTools
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [DecompTools]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [DecompTools]
+Public = false
+Order = [:function]
+```
+
+
diff --git a/docs/src/dfcc.md b/docs/src/dfcc.md
new file mode 100644
index 0000000..b3e8176
--- /dev/null
+++ b/docs/src/dfcc.md
@@ -0,0 +1,24 @@
+# Density-fitted Coupled Cluster methods
+
+```@meta
+CurrentModule = ElemCo.DFCoupledCluster
+```
+
+```@docs
+DFCoupledCluster
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [DFCoupledCluster]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [DFCoupledCluster]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/dfdump.md b/docs/src/dfdump.md
new file mode 100644
index 0000000..22f0664
--- /dev/null
+++ b/docs/src/dfdump.md
@@ -0,0 +1,24 @@
+# Generation of integrals using density fitting
+
+```@meta
+CurrentModule = ElemCo.DfDump
+```
+
+```@docs
+DfDump
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [DfDump]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [DfDump]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/dfhf.md b/docs/src/dfhf.md
new file mode 100644
index 0000000..37d4dd8
--- /dev/null
+++ b/docs/src/dfhf.md
@@ -0,0 +1,43 @@
+# Density-fitted Hartree-Fock
+
+```@meta
+CurrentModule = ElemCo.DFHF
+```
+
+The density-fitted Hartree-Fock (DF-HF) method is a method for computing
+the Hartree-Fock energy using density fitting. The DF-HF method is
+implemented in ElemCo.jl using the `@dfhf` macro. Here's an example of
+how you can use this macro:
+
+```julia
+using ElemCo
+
+# Define the molecule
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+
+# Compute DF-HF
+@dfhf
+```
+
+This code defines a water molecule, computes DF-HF using the cc-pVDZ
+basis set, and calculates the DF-HF energy.
+
+## Exported functions and types
+
+```@autodocs
+Modules = [DFHF]
+Private = false
+```
+
+## Internal functions
+```@autodocs
+Modules = [DFHF]
+Public = false
+```  
diff --git a/docs/src/dfmcscf.md b/docs/src/dfmcscf.md
new file mode 100644
index 0000000..0456349
--- /dev/null
+++ b/docs/src/dfmcscf.md
@@ -0,0 +1,20 @@
+# MCSCF program
+
+```@meta
+CurrentModule = ElemCo.DFMCSCF
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [DFMCSCF]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [DFMCSCF]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/dftools.md b/docs/src/dftools.md
new file mode 100644
index 0000000..1f62cfa
--- /dev/null
+++ b/docs/src/dftools.md
@@ -0,0 +1,24 @@
+# Density-fitting tools
+
+```@meta
+CurrentModule = ElemCo.DFTools
+```
+
+```@docs
+DFTools
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [DFTools]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [DFTools]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/diis.md b/docs/src/diis.md
new file mode 100644
index 0000000..b1dd691
--- /dev/null
+++ b/docs/src/diis.md
@@ -0,0 +1,30 @@
+# DIIS solver
+
+```@meta
+CurrentModule = ElemCo.DIIS
+```
+
+```@docs  
+DIIS
+```
+
+## Main structure
+
+```@docs
+Diis
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [DIIS]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [DIIS]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/dump.md b/docs/src/dump.md
new file mode 100644
index 0000000..eafde19
--- /dev/null
+++ b/docs/src/dump.md
@@ -0,0 +1,31 @@
+# FCIDump files
+
+```@meta
+CurrentModule = ElemCo.FciDump
+```
+
+```@docs
+FciDump
+```
+
+The FCIDump file format is a simple text file format for storing molecular integrals. It is used by many quantum chemistry programs. 
+
+## Storage of molecular integrals
+```@docs
+FDump
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [FciDump]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [FciDump]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/ecinfos.md b/docs/src/ecinfos.md
new file mode 100644
index 0000000..a4d4a5a
--- /dev/null
+++ b/docs/src/ecinfos.md
@@ -0,0 +1,48 @@
+# ElemCo.jl global information
+
+```@meta
+CurrentModule = ElemCo.ECInfos
+```
+
+```@docs
+ECInfos
+```
+
+## Main structure
+```@docs
+ECInfo
+```
+
+## Exported functions
+```@autodocs
+Modules = [ECInfos]
+Private = false
+Order = [:function]
+Filter = t -> t ∉ [ElemCo.file_exists, ElemCo.add_file!, ElemCo.copy_file!, ElemCo.delete_file!, ElemCo.delete_files!, ElemCo.delete_temporary_files!]
+```
+
+## File management
+```@docs
+file_exists
+add_file!
+copy_file!
+delete_file!
+delete_files!
+delete_temporary_files!
+```
+
+## Internal functions
+```@autodocs
+Modules = [ECInfos]
+Public = false
+Order = [:function]
+```
+
+## Abstract types
+```@meta
+CurrentModule = ElemCo.AbstractEC
+```
+```@docs
+AbstractEC
+```
+
diff --git a/docs/src/ecmethod.md b/docs/src/ecmethod.md
new file mode 100644
index 0000000..30cc10e
--- /dev/null
+++ b/docs/src/ecmethod.md
@@ -0,0 +1,30 @@
+# ElemCo.jl methods
+
+```@meta
+CurrentModule = ElemCo.ECMethods
+```
+
+```@docs
+ECMethods
+```
+
+## Main structure
+
+```@docs
+ECMethod
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [ECMethods]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [ECMethods]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/elemco.md b/docs/src/elemco.md
new file mode 100644
index 0000000..edf585f
--- /dev/null
+++ b/docs/src/elemco.md
@@ -0,0 +1,32 @@
+# Calculations
+
+```@meta
+CurrentModule = ElemCo
+```
+
+```@docs
+ElemCo
+```
+
+## Macros
+
+```@autodocs
+Modules = [ElemCo]
+Private = false
+Order = [:macro]
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [ElemCo]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [ElemCo]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/fockfactory.md b/docs/src/fockfactory.md
new file mode 100644
index 0000000..8e6d7d6
--- /dev/null
+++ b/docs/src/fockfactory.md
@@ -0,0 +1,24 @@
+# Fock builders
+
+```@meta
+CurrentModule = ElemCo.FockFactory
+```
+
+```@docs
+FockFactory
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [FockFactory]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [FockFactory]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/index.md b/docs/src/index.md
new file mode 100644
index 0000000..7314203
--- /dev/null
+++ b/docs/src/index.md
@@ -0,0 +1,59 @@
+# ElemCo.jl Documentation
+
+
+ElemCo.jl is a Julia package for computing electronic structure properties of molecules and materials. It provides a set of tools for performing quantum chemical calculations, including Hartree-Fock and post-HF methods.
+
+## Installation
+
+You can install ElemCo.jl using the Julia package manager:
+
+```julia
+julia> using Pkg
+julia> Pkg.add("ElemCo")
+```
+
+## Usage
+
+### Computing density-fitted Hartree-Fock and Coupled Cluster methods
+
+To compute density-fitted Hartree-Fock (DF-HF) using ElemCo.jl, you can use the [`@dfhf`](@ref) macro. In order to run post-HF calculations, the integrals have to be transformed to the MO basis (using the [`@dfints`](@ref) macro), and
+the coupled cluster calculations can be performed using [`@cc`](@ref) macro. Here's an example of how you can use these macros:
+
+```julia
+using ElemCo
+
+# Define the molecule
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+
+# Compute DF-HF 
+@dfhf
+# Calculate MO integrals 
+@dfints
+# Run CCSD(T) calculation
+@cc ccsd(t)
+```
+
+This code defines a water molecule, computes DF-HF using the cc-pVDZ basis set, calculates integrals using density fitting (mp2fit basis) and computes CCSD(T) energy.
+
+### Setting options
+
+To set options for the DF-HF calculation, you can use the `@opt` macro. Here's an example of how you can use this macro:
+
+```julia
+# Set the maximum number of iterations to 10
+@opt scf maxit=10
+
+# Compute DF-HF using the new options
+@dfhf
+```
+
+This code sets the maximum number of iterations for the SCF procedure to 10 using the [`@opt`](@ref) macro, and then computes DF-HF using the new options using the [`@dfhf`](@ref) macro.
+
diff --git a/docs/src/mio.md b/docs/src/mio.md
new file mode 100644
index 0000000..818b3d8
--- /dev/null
+++ b/docs/src/mio.md
@@ -0,0 +1,24 @@
+# I/O routines
+
+```@meta
+CurrentModule = ElemCo.MIO
+```
+
+```@docs
+MIO
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [MIO]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [MIO]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/mnpy.md b/docs/src/mnpy.md
new file mode 100644
index 0000000..58f78e8
--- /dev/null
+++ b/docs/src/mnpy.md
@@ -0,0 +1,24 @@
+# Memory-maping of NPY files
+
+```@meta
+CurrentModule = ElemCo.MNPY
+```
+
+```@docs
+MNPY
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [MNPY]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [MNPY]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/msystem.md b/docs/src/msystem.md
new file mode 100644
index 0000000..ee1d0da
--- /dev/null
+++ b/docs/src/msystem.md
@@ -0,0 +1,74 @@
+# Molecular system
+
+```@meta
+CurrentModule = ElemCo.MSystem
+```
+
+```@docs
+MSystem
+```
+
+The molecular system is the core of the simulation. It contains all the
+information about the molecule, including the geometry and basis sets
+The molecular system is defined using the `MSys` function:
+
+```julia
+MSys(geometry, basis)
+```
+
+where `geometry` is a string containing the molecular geometry in the
+[XYZ format](https://en.wikipedia.org/wiki/XYZ_file_format), and `basis` is
+a dictionary containing the basis set information.
+
+## Geometry
+
+The geometry of the molecule is defined using the `geometry` argument of
+the `MSys` function. The geometry is defined in the
+[XYZ format](https://en.wikipedia.org/wiki/XYZ_file_format). Here's an
+example of how you can define the geometry of a water molecule:
+
+```julia
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+```
+
+The first line of the geometry string contains the units of the
+coordinates. The supported units are `bohr` and `angstrom`. The
+coordinates of the atoms are specified in the following lines. Each line
+contains the atomic symbol and the coordinates of the atom. The
+coordinates are separated by spaces or tabs.
+
+## Basis set
+
+The basis set is defined using the `basis` argument of the `MSys`
+function. The basis set is defined as a dictionary, where the keys are
+the names of the basis sets, and the values are the basis set
+definitions. Here's an example of how you can define the basis set for a
+water molecule:
+
+```julia
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+```
+
+The basis set dictionary contains three keys: `ao`, `jkfit`, and
+`mp2fit`. The `ao` key contains the basis set for the AO integrals, the
+`jkfit` key contains the basis set for the density fitting integrals in the Hartree-Fock calculations,
+and the `mp2fit` key contains the fitting basis set for the correlated calculations.
+
+## Exported functions and types
+```@autodocs
+Modules = [MSystem]
+Private = false
+Order = [:type, :function]
+```
+
+## Internal functions and types
+```@autodocs
+Modules = [MSystem]
+Public = false
+Order = [:type, :function]
+```
diff --git a/docs/src/options.md b/docs/src/options.md
new file mode 100644
index 0000000..a9b6af1
--- /dev/null
+++ b/docs/src/options.md
@@ -0,0 +1,16 @@
+# Options
+
+```@meta
+CurrentModule = ElemCo.ECInfos
+```
+
+```@docs
+Options
+```
+
+```@autodocs
+Modules = [ECInfos]
+Pages = ["options.jl"]
+Filter = t -> typeof(t) !== DataType || !(t <: ElemCo.ECInfos.Options)
+```
+
diff --git a/docs/src/orbtools.md b/docs/src/orbtools.md
new file mode 100644
index 0000000..ada1208
--- /dev/null
+++ b/docs/src/orbtools.md
@@ -0,0 +1,24 @@
+# Orbital tools
+
+```@meta
+CurrentModule = ElemCo.OrbTools
+```
+
+```@docs
+OrbTools
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [OrbTools]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [OrbTools]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/tensortools.md b/docs/src/tensortools.md
new file mode 100644
index 0000000..1648f55
--- /dev/null
+++ b/docs/src/tensortools.md
@@ -0,0 +1,50 @@
+# Tensor tools
+
+```@meta
+CurrentModule = ElemCo.TensorTools
+```
+
+```@docs
+TensorTools
+```
+
+## I/O functions
+
+```@docs
+save!
+load
+mmap
+newmmap
+closemmap
+```
+
+## Integral extraction
+
+```@docs
+ints1
+ints2
+```
+
+## Tensor manipulation
+
+```@docs
+sqrtinvchol
+invchol
+rotate_eigenvectors_to_real!
+```
+
+## Other exported functions
+
+```@autodocs
+Modules = [TensorTools]
+Private = false
+Order = [:function]
+Filter = t -> t ∉ [ElemCo.save!, ElemCo.load, ElemCo.mmap, ElemCo.newmmap, ElemCo.closemmap, ElemCo.ints1, ElemCo.ints2, ElemCo.sqrtinvchol, ElemCo.invchol, ElemCo.rotate_eigenvectors_to_real! ]
+```
+
+## Internal functions
+```@autodocs
+Modules = [TensorTools]
+Public = false
+Order = [:function]
+```
diff --git a/docs/src/utils.md b/docs/src/utils.md
new file mode 100644
index 0000000..f45f8df
--- /dev/null
+++ b/docs/src/utils.md
@@ -0,0 +1,24 @@
+# Utils
+
+```@meta
+CurrentModule = ElemCo.Utils
+```
+
+```@docs
+Utils
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [Utils]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [Utils]
+Public = false
+Order = [:function]
+```

From cf20a6766a5f1c4262cb27718efeff3f6be82a67 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 19 Oct 2023 15:31:51 +0200
Subject: [PATCH 158/213] Add workflow to host documentation

---
 .github/workflows/clean_docs.yml    | 28 ++++++++++++++++++++++++++++
 .github/workflows/documentation.yml | 27 +++++++++++++++++++++++++++
 docs/Project.toml                   |  5 +++++
 docs/make.jl                        |  4 ++++
 4 files changed, 64 insertions(+)
 create mode 100644 .github/workflows/clean_docs.yml
 create mode 100644 .github/workflows/documentation.yml
 create mode 100644 docs/Project.toml

diff --git a/.github/workflows/clean_docs.yml b/.github/workflows/clean_docs.yml
new file mode 100644
index 0000000..1710f50
--- /dev/null
+++ b/.github/workflows/clean_docs.yml
@@ -0,0 +1,28 @@
+name: Doc Preview Cleanup
+
+on:
+  pull_request:
+    types: [closed]
+
+jobs:
+  doc-preview-cleanup:
+    runs-on: ubuntu-latest
+    permissions:
+      contents: write
+    steps:
+      - name: Checkout gh-pages branch
+        uses: actions/checkout@v4
+        with:
+          ref: gh-pages
+      - name: Delete preview and history + push changes
+        run: |
+            if [ -d "previews/PR$PRNUM" ]; then
+              git config user.name "Documenter.jl"
+              git config user.email "documenter@juliadocs.github.io"
+              git rm -rf "previews/PR$PRNUM"
+              git commit -m "delete preview"
+              git branch gh-pages-new $(echo "delete history" | git commit-tree HEAD^{tree})
+              git push --force origin gh-pages-new:gh-pages
+            fi
+        env:
+            PRNUM: ${{ github.event.number }}
diff --git a/.github/workflows/documentation.yml b/.github/workflows/documentation.yml
new file mode 100644
index 0000000..3d80598
--- /dev/null
+++ b/.github/workflows/documentation.yml
@@ -0,0 +1,27 @@
+name: Documentation
+
+on:
+  push:
+    branches:
+      - main # update to match your development branch (master, main, dev, trunk, ...)
+    tags: '*'
+  pull_request:
+
+jobs:
+  build:
+    permissions:
+      contents: write
+      statuses: write
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: julia-actions/setup-julia@v1
+        with:
+          version: '1.9'
+      - name: Install dependencies
+        run: julia --project=docs/ -e 'using Pkg; Pkg.develop(PackageSpec(path=pwd())); Pkg.instantiate()'
+      - name: Build and deploy
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # If authenticating with GitHub Actions token
+          #DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} # If authenticating with SSH deploy key
+        run: julia --project=docs/ docs/make.jl
diff --git a/docs/Project.toml b/docs/Project.toml
new file mode 100644
index 0000000..756352c
--- /dev/null
+++ b/docs/Project.toml
@@ -0,0 +1,5 @@
+[deps]
+Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4"
+
+[compat]
+Documenter = "1.1"
diff --git a/docs/make.jl b/docs/make.jl
index d0c6241..bee9653 100644
--- a/docs/make.jl
+++ b/docs/make.jl
@@ -41,3 +41,7 @@ makedocs(
     ]
   ],
   checkdocs=:exports)
+
+deploydocs(
+    repo = "github.com/fkfest/ElemCo.jl-devel.git",
+)

From b28ea2184cd2ad3613fdf4c6c870060a3f6162d1 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 19 Oct 2023 15:44:07 +0200
Subject: [PATCH 159/213] Add missing documentation

---
 src/mnpy.jl     | 12 ++++++------
 src/orbtools.jl |  7 ++++++-
 2 files changed, 12 insertions(+), 7 deletions(-)

diff --git a/src/mnpy.jl b/src/mnpy.jl
index ecd4045..73a28a5 100644
--- a/src/mnpy.jl
+++ b/src/mnpy.jl
@@ -1,15 +1,15 @@
-module MNPY
-
-# a simplified version of NPZ.jl for mmaping npy files
+"""
+A simplified version of NPZ.jl for mmaping npy files
 
+NPY file format is described in
+https://github.com/numpy/numpy/blob/v1.7.0/numpy/lib/format.py
+"""
+module MNPY
 #NPZ.jl is licensed under the MIT License:
 #
 #Copyright (c) 2013: Fazlul Shahriar
 #Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
 
-# NPZ file format is described in
-# https://github.com/numpy/numpy/blob/v1.7.0/numpy/lib/format.py
-
 using Mmap
 import Base.CodeUnits
 
diff --git a/src/orbtools.jl b/src/orbtools.jl
index e6de4e0..f51a82d 100644
--- a/src/orbtools.jl
+++ b/src/orbtools.jl
@@ -1,3 +1,8 @@
+"""
+    OrbTools
+
+A collection of tools for working with orbitals
+""" 
 module OrbTools
 using LinearAlgebra, TensorOperations
 
@@ -109,4 +114,4 @@ function orbital_energies(EC::ECInfo, spincase::Symbol=:α)
 end
 
 
-end #module
\ No newline at end of file
+end #module

From a5246f68c0b211b61d3cfbf2750005032f5d9f3b Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 19 Oct 2023 19:52:01 +0200
Subject: [PATCH 160/213] Fix documentation

---
 src/ElemCo.jl      |  6 +++---
 src/cc.jl          | 40 ++++++++++++++++++++--------------------
 src/decomptools.jl | 20 ++++++++++----------
 src/dfcc.jl        |  4 ++--
 src/dftools.jl     |  6 +++---
 src/dump.jl        |  6 ++++--
 src/tensortools.jl |  4 ++--
 src/utils.jl       | 20 ++++++++++----------
 8 files changed, 54 insertions(+), 52 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index cf6ef0a..1040f6b 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -1,7 +1,7 @@
 """
-       ╭─────────────╮
-Electron Correlation methods
-       ╰─────────────╯
+           ╭─────────────╮
+    Electron Correlation methods
+           ╰─────────────╯
 """
 module ElemCo
 
diff --git a/src/cc.jl b/src/cc.jl
index 5b7d42e..681b829 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -166,7 +166,7 @@ end
 
   Dress integrals with singles amplitudes. 
 
-  The singles and orbspaces for first and second electron are `T1`, `o1`, `v1` and `T12, `o2`, `v2`, respectively.
+  The singles and orbspaces for first and second electron are `T1`, `o1`, `v1` and `T12`, `o2`, `v2`, respectively.
   The integrals from EC.fd are used and dressed integrals are stored as `d_????`.
 """
 function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char)
@@ -683,9 +683,9 @@ end
     calc_D2(EC::ECInfo, T1, T2, scalepp = false)
 
   Calculate ``D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}``.
-  Return as D[pqij] 
+  Return as `D[pqij]` 
 
-  If `scalepp`: D[ppij] elements are scaled by 0.5 (for triangular summation).
+  If `scalepp`: `D[ppij]` elements are scaled by 0.5 (for triangular summation).
 """
 function calc_D2(EC::ECInfo, T1, T2, scalepp=false)
   SP = EC.space
@@ -720,7 +720,7 @@ end
 
   Calculate ``^{αα}D^{ij}_{pq} = T^{ij}_{cd} + P_{ij}(T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl})``
   with ``P_{ij} X_{ij} = X_{ij} - X_{ji}``.
-  Return as D[pqij] 
+  Return as `D[pqij]` 
 """
 function calc_D2a(EC::ECInfo, T1a, T2a)
   SP = EC.space
@@ -748,9 +748,9 @@ end
 """ 
     calc_D2b(EC::ECInfo, T1b, T2b)
 
-  Calculate ^{ββ}D^{ij}_{pq} = T^{ij}_{cd} + P_{ij}(T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl})
-  with P_{ij} X_{ij} = X_{ij} - X_{ji}.
-  Return as D[pqij] 
+  Calculate ``^{ββ}D^{ij}_{pq} = T^{ij}_{cd} + P_{ij}(T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl})``
+  with ``P_{ij} X_{ij} = X_{ij} - X_{ji}``.
+  Return as `D[pqij]` 
 """
 function calc_D2b(EC::ECInfo, T1b, T2b)
   SP = EC.space
@@ -778,10 +778,10 @@ end
 """ 
     calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp=false)
 
-  Calculate ^{αβ}D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}
-  Return as D[pqij] 
+  Calculate ``^{αβ}D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}``
+  Return as `D[pqij]` 
 
-  If `scalepp`: D[ppij] elements are scaled by 0.5 (for triangular summation)
+  If `scalepp`: `D[ppij]` elements are scaled by 0.5 (for triangular summation)
 """
 function calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp=false)
   SP = EC.space
@@ -1066,11 +1066,11 @@ function calc_pertT(EC::ECInfo; save_t3=false)
 end
 
 """
-    calc_ccsd_resid(EC::ECInfo, T1a,T1b,T2a,T2b,T2ab,dc)
+    calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=false, fixref=false)
 
   Calculate UCCSD or UDCSD residual.
 """
-function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc = false, tworef = false, fixref = false)
+function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=false, fixref=false)
   t1 = time_ns()
   SP = EC.space
   nocc = n_occ_orbs(EC)
@@ -1775,14 +1775,14 @@ function calc_cc(EC::ECInfo, method::ECMethod)
 end
 
 """ 
-    calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
+    calc_ccsdt(EC::ECInfo, useT3=false, cc3=false)
 
   Calculate decomposed closed-shell DC-CCSDT amplitudes.
 
   If `useT3`: (T) amplitudes from a preceding calculations will be used as starting guess.
   If cc3: calculate CC3 amplitudes.
 """
-function calc_ccsdt(EC::ECInfo, useT3 = false, cc3 = false)
+function calc_ccsdt(EC::ECInfo, useT3=false, cc3=false)
   if cc3
     print_info("CC3")
   else
@@ -1899,10 +1899,10 @@ end
 """
     calc_triples_decomposition_without_triples(EC::ECInfo, T2)
 
-  Decompose T^{ijk}_{abc} as U^{iX}_a * U^{jY}_b * U^{kZ}_c * T_{XYZ} 
-  without explicit calculation of T^{ijk}_{abc}.
+  Decompose ``T^{ijk}_{abc}`` as ``U^{iX}_a U^{jY}_b U^{kZ}_c T_{XYZ}`` 
+  without explicit calculation of ``T^{ijk}_{abc}``.
 
-  Compute perturbative T^i_{aXY} and decompose D^{ij}_{ab} = (T^i_{aXY} T^j_{bXY}) to get U^{iX}_a.
+  Compute perturbative ``T^i_{aXY}`` and decompose ``D^{ij}_{ab} = (T^i_{aXY} T^j_{bXY})`` to get ``U^{iX}_a``.
 """
 function calc_triples_decomposition_without_triples(EC::ECInfo, T2)
   println("T^ijk_abc-free-decomposition")
@@ -1929,7 +1929,7 @@ end
 """
     calc_triples_decomposition(EC::ECInfo)
 
-  Decompose T^{ijk}_{abc} as U^{iX}_a * U^{jY}_b * U^{kZ}_c * T_{XYZ}.
+  Decompose ``T^{ijk}_{abc}`` as ``U^{iX}_a U^{jY}_b U^{kZ}_c T_{XYZ}``.
 """
 function calc_triples_decomposition(EC::ECInfo)
   println("T^ijk_abc-decomposition")
@@ -1976,8 +1976,8 @@ end
 """
     calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX)
 
-  Calculate D^{ij}_{ab} = T^i_{aXY} T^j_{bXY} using half-decomposed imaginary-shifted perturbative triple amplitudes 
-  T^i_{aXY} from T2 (and UvoX)
+  Calculate ``D^{ij}_{ab} = T^i_{aXY} T^j_{bXY}`` using half-decomposed imaginary-shifted perturbative triple amplitudes 
+  ``T^i_{aXY}`` from `T2` (and `UvoX`)
 """
 function calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX)
   voPfile, voP = mmap(EC, "d_voL")
diff --git a/src/decomptools.jl b/src/decomptools.jl
index fa44420..0cc4b16 100644
--- a/src/decomptools.jl
+++ b/src/decomptools.jl
@@ -45,8 +45,8 @@ end
 """
     eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
 
-  Eigenvector-decompose symmetric doubles T2[ai,bj] matrix: 
-  ``T^{ij}_{ab} = U^{iX}_a * T_{XY} * U^{jY}_b δ_{XY}``.
+  Eigenvector-decompose symmetric doubles `T2[ai,bj]` matrix: 
+  ``T^{ij}_{ab} = U^{iX}_a T_{XY} U^{jY}_b δ_{XY}``.
   Return ``U^iX_a`` as `U[a,i,X]` for ``T_{XX}`` > `tol`
 """
 function eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
@@ -66,8 +66,8 @@ end
 """
     svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
 
-  SVD-decompose `A[ai,ξ]` as ``U^{iX}_a S_X δ_{XY} V^{Y}_{ξ}``.
-  Return ``U^{iX}_a`` as `U[a,i,X]` for ``S_X`` > `tol`
+  SVD-decompose `A[ai,ξ]` as ``U^{iX}_a Σ_X δ_{XY} V^{Y}_{ξ}``.
+  Return ``U^{iX}_a`` as `U[a,i,X]` for ``Σ_X`` > `tol`
 """
 function svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
   U, S, = svd(Amat)
@@ -88,8 +88,8 @@ end
 """
     svd_decompose(Amat, tol = 1e-6)
 
-  SVD-decompose `A[ξ,ξ']` as ``U^{X}_{ξ} S_X δ_{XY} V^{Y}_{ξ'}``.
-  Return ``U^{X}_{ξ}`` as `U[ξ,X]` for ``S_X`` > `tol`
+  SVD-decompose `A[ξ,ξ']` as ``U^{X}_{ξ} Σ_X δ_{XY} V^{Y}_{ξ'}``.
+  Return ``U^{X}_{ξ}`` as `U[ξ,X]` for ``Σ_X`` > `tol`
 """
 function svd_decompose(Amat, tol = 1e-6)
   U, S, = svd(Amat)
@@ -110,9 +110,9 @@ end
 """
     iter_svd_decompose(Amat, nvirt, nocc, naux)
 
-  Iteratively decompose `A[ai,ξ]` as ``U^{iX}_a S_X δ_{XY} V^Y_ξ``.
-  Return ``U^{iX}_a`` as `U[a,i,X]` for first `naux` ``S_X``
-  """
+  Iteratively decompose `A[ai,ξ]` as ``U^{iX}_a Σ_X δ_{XY} V^Y_ξ``.
+  Return ``U^{iX}_a`` as `U[a,i,X]` for first `naux` ``Σ_X``
+"""
 function iter_svd_decompose(Amat, nvirt, nocc, naux)
   # U, S2, Vt = tsvd(Amat, naux )
   # UaiX = reshape(U[:,1:naux], (nvirt,nocc,naux))
@@ -151,4 +151,4 @@ function rotate_U2pseudocanonical(EC::ECInfo, UaiX)
 end
 
 
-end #module
\ No newline at end of file
+end #module
diff --git a/src/dfcc.jl b/src/dfcc.jl
index 92b5332..35c2aef 100644
--- a/src/dfcc.jl
+++ b/src/dfcc.jl
@@ -534,7 +534,7 @@ end
   Calculate decomposed closed-shell DCSD residual with
   ``T^{ij}_{ab}=U^{iX}_a U^{jY}_b T_{XY}`` and
   ``R_{XY}=U^{iX†}_a U^{jY†}_b R^{ij}_{ab}``.
-  `T2` contains decomposed amplitudes ``T_{XY}` or full amplitudes ``T^{ij}_{ab}``.
+  `T2` contains decomposed amplitudes ``T_{XY}`` or full amplitudes ``T^{ij}_{ab}``.
  
   If `T2` is ``T^{ij}_{ab}``, the residual is also returned in full form.
 """
@@ -861,4 +861,4 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod)
 
 end
 
-end # module DFCoupledCluster
\ No newline at end of file
+end # module DFCoupledCluster
diff --git a/src/dftools.jl b/src/dftools.jl
index d4474ad..d1308e4 100644
--- a/src/dftools.jl
+++ b/src/dftools.jl
@@ -70,7 +70,7 @@ end
     generate_3idx_integrals(EC::ECInfo, cMO, fitbasis="mp2fit")
 
   Generate ``v_p^{qL}`` with
-  ``v_{pr}^{qs} = v_p^{qL} 𝟙_{LL'} v_r^{sL'}``
+  ``v_{pr}^{qs} = v_p^{qL} δ_{LL'} v_r^{sL'}``
   and store in file `mmL`.
 """
 function generate_3idx_integrals(EC::ECInfo, cMO, fitbasis="mp2fit")
@@ -93,7 +93,7 @@ end
     generate_DF_integrals(EC::ECInfo, cMO)
 
   Generate ``v_p^{qL}`` and ``f_p^q`` with
-  ``v_{pr}^{qs} = v_p^{qL} 𝟙_{LL'} v_r^{sL'}``.
+  ``v_{pr}^{qs} = v_p^{qL} δ_{LL'} v_r^{sL'}``.
   The ``v_p^{qL}`` are generated using `mp2fit` fitting basis, and
   the ``f_p^q`` are generated using `jkfit` fitting basis.
   The integrals are stored in files `mmL` and `f_mm`.
@@ -125,4 +125,4 @@ function generate_DF_integrals(EC::ECInfo, cMO)
 end
 
 
-end #module
\ No newline at end of file
+end #module
diff --git a/src/dump.jl b/src/dump.jl
index bb4cfe0..0014ffc 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -27,7 +27,7 @@ const FDUMP_KEYS=["NORB", "NELEC", "MS2", "ISYM", "ORBSYM" ]
 
   Molecular integrals 
 
-  The 2-e integrals are stored in the physicists' notation: int2[pqrs] = <pq|rs>
+  The 2-e integrals are stored in the physicists' notation: `int2[pqrs]` ``= <pq|rs>=v_{pq}^{rs}``
   and for `triang` the last two indices are stored as a single upper triangular index (r <= s)
 
   $(TYPEDFIELDS)
@@ -740,7 +740,9 @@ end
                    Tr::AbstractArray, Tr2::AbstractArray, triang_in, triang_out)
 
   Transform 2-e integrals to new basis using `Tl`/`Tl2` and `Tr`/`Tr2` transformation matrices.
-  <pq|rs> = <p'q'|r's'> * Tl[p',p] * Tl2[q',q] * Tr[r',r] * Tr2[s',s]
+
+  ``v_{pq}^{rs} = v_{p'q'}^{r's'}``* `Tl`[p',p] * `Tl2`[q',q] * `Tr`[r',r] * `Tr2`[s',s]
+
   If `triang`: the last two indices are stored as a single upper triangular index.
 """
 function transform_int2(int2::AbstractArray, Tl::AbstractArray, Tl2::AbstractArray, 
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 5f386e7..7bf635f 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -167,7 +167,7 @@ end
   
   Starting from ``A^{-1} = A^{-1} L (A^{-1} L)^† = M M^†``
   with ``A = L L^†``.
-  By solving the equation ``L^† M = 𝟙`` (for low-rank: using QR decomposition).
+  By solving the equation ``L^† M = 1`` (for low-rank: using QR decomposition).
   Return `M`.
 """
 function sqrtinvchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
@@ -191,7 +191,7 @@ end
     
   The inverse is calculated as ``A^{-1} = A^{-1} L (A^{-1} L)^† = M M^†``
   with ``A = L L^†``.
-  By solving the equation ``L^† M = 𝟙`` (for low-rank: using QR decomposition) 
+  By solving the equation ``L^† M = 1`` (for low-rank: using QR decomposition) 
 """
 function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false)
   M = sqrtinvchol(A, tol = tol, verbose = verbose)
diff --git a/src/utils.jl b/src/utils.jl
index 7ceda94..35cc381 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -8,17 +8,17 @@ export mainname, print_time, draw_line, draw_wiggly_line, print_info, draw_endli
 """
     mainname(file::String)
 
-  Return the main name of a file, i.e. the part before the last dot
-  and the extension.
+Return the main name of a file, i.e. the part before the last dot
+and the extension.
 
-  Examples:
-  ```
-  julia> mainname("~/test.xyz")
-  ("test", "xyz")
+Examples:
+```
+julia> mainname("~/test.xyz")
+("test", "xyz")
 
-  julia> mainname("test")
-  ("test", "")
-  ```
+julia> mainname("test")
+("test", "")
+```
 """
 function mainname(file::String)
   ffile = basename(file)
@@ -112,4 +112,4 @@ function kwarg_provided_in_macro(kwargs, key::Symbol)
   return false
 end
 
-end #module
\ No newline at end of file
+end #module

From 4bc64fca0c518d171b0a01edd9afa2c918e23109 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 20 Oct 2023 08:56:50 +0200
Subject: [PATCH 161/213] Add links in the options

---
 src/options.jl | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/options.jl b/src/options.jl
index 395dc46..89cf445 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -148,16 +148,16 @@ end
   $(TYPEDFIELDS)
 """  
 Base.@kwdef mutable struct Options
-  """ Wavefunction options. """
+  """ Wavefunction options ([`WfOptions`](@ref)). """
   wf::WfOptions = WfOptions()
-  """ SCF options. """
+  """ SCF options ([`ScfOptions`](@ref)). """
   scf::ScfOptions = ScfOptions()
-  """ Integral options. """
+  """ Integral options ([`IntOptions`](@ref)). """
   int::IntOptions = IntOptions()
-  """ Coupled-Cluster options. """
+  """ Coupled-Cluster options ([`CcOptions`](@ref)). """
   cc::CcOptions = CcOptions()
-  """ Cholesky options. """
+  """ Cholesky options ([`CholeskyOptions`](@ref)). """
   cholesky::CholeskyOptions = CholeskyOptions()
-  """ DIIS options. """
+  """ DIIS options ([`DiisOptions`](@ref)). """
   diis::DiisOptions = DiisOptions()
 end

From 03cc74cec841c6d417f6595110f9ec9d6e61b7ce Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 20 Oct 2023 13:24:12 +0200
Subject: [PATCH 162/213] Add links and fixes to the docs

---
 src/ElemCo.jl      |  6 +++---
 src/cc.jl          |  8 ++++----
 src/cc_tests.jl    | 14 +++++++-------
 src/cctools.jl     |  2 +-
 src/decomptools.jl | 12 ++++++------
 src/dfcc.jl        |  6 +++---
 src/ecmethods.jl   |  6 +++---
 src/elements.jl    | 13 +++++++++----
 src/fockfactory.jl |  4 ++--
 src/msystem.jl     |  2 +-
 src/orbtools.jl    |  4 ++--
 11 files changed, 41 insertions(+), 36 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 1040f6b..8b9f877 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -188,7 +188,7 @@ end
 
   Set options for `EC::ECInfo`. 
     
-  The first argument `what` is the name of the option (e.g., `scf`, `cc`, `cholesky`).
+  The first argument `what` is the name of the option (e.g., `scf`, `cc`, `cholesky`), see [`ECInfos.Options`](@ref).
   The keyword arguments are the options to be set (e.g., `thr=1.e-14`, `maxit=10`).
   The current state of the options can be stored in a variable, e.g., `opt_cc = @opt cc`. 
   If `EC` is not already initialized, it will be done. 
@@ -225,7 +225,7 @@ end
 """ 
     @dfhf()
 
-  Run DFHF calculation. The orbitals are stored to `WfOptions.orb`.
+  Run DFHF calculation. The orbitals are stored to [`WfOptions.orb`](@ref ECInfos.WfOptions).
 """
 macro dfhf()
   return quote
@@ -238,7 +238,7 @@ end
     @dfints()
 
   Generate 2 and 4-idx MO integrals using density fitting.
-  The MO coefficients are read from `WfOptions.orbs`.
+  The MO coefficients are read from [`WfOptions.orb`](@ref ECInfos.WfOptions).
 """
 macro dfints()
   return quote
diff --git a/src/cc.jl b/src/cc.jl
index 681b829..4ea656b 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1,4 +1,4 @@
-""" coupled-cluster methods """
+""" Coupled-cluster methods """
 module CoupledCluster
 
 try
@@ -680,7 +680,7 @@ function calc_UMP2(EC::ECInfo, addsingles=true)
 end
 
 """ 
-    calc_D2(EC::ECInfo, T1, T2, scalepp = false)
+    calc_D2(EC::ECInfo, T1, T2, scalepp=false)
 
   Calculate ``D^{ij}_{pq} = T^{ij}_{cd} + T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl}``.
   Return as `D[pqij]` 
@@ -1855,11 +1855,11 @@ function calc_ccsdt(EC::ECInfo, useT3=false, cc3=false)
 end
 
 """
-    add_to_singles_and_doubles_residuals(EC,R1,R2)
+    add_to_singles_and_doubles_residuals(EC, R1, R2)
 
   Add contributions from triples to singles and doubles residuals.
 """
-function add_to_singles_and_doubles_residuals(EC,R1,R2)
+function add_to_singles_and_doubles_residuals(EC, R1, R2)
   SP = EC.space
   ooPfile, ooP = mmap(EC, "d_ooL")
   ovPfile, ovP = mmap(EC, "d_ovL")
diff --git a/src/cc_tests.jl b/src/cc_tests.jl
index 04372ef..6aaaf57 100644
--- a/src/cc_tests.jl
+++ b/src/cc_tests.jl
@@ -1,11 +1,11 @@
 
 """
-    test_dressed_ints(EC,T1)
+    test_dressed_ints(EC, T1)
 
   Compare 3-idx dressed integrals to 4-idx dressed integrals.
 """
-function test_dressed_ints(EC,T1)
-  calc_dressed_ints(EC,T1)
+function test_dressed_ints(EC, T1)
+  calc_dressed_ints(EC, T1)
   ooPfile, ooP = mmap(EC,"d_ooP")
   vvPfile, vvP = mmap(EC,"d_vvP")
   @tensoropt abij[a,b,i,j] := vvP[a,b,P] * ooP[i,j,P]
@@ -35,11 +35,11 @@ function test_dressed_ints(EC,T1)
 end
 
 """
-    test_add_to_singles_and_doubles_residuals(R1,R2,T1,T2)
+    test_add_to_singles_and_doubles_residuals(R1, R2, T1, T2)
 
   Test R1(T3) and R2(T3)
 """
-function test_add_to_singles_and_doubles_residuals(R1,R2,T1,T2) 
+function test_add_to_singles_and_doubles_residuals(R1, R2, T1, T2) 
   @tensoropt ETb3 = (2.0*T2[a,b,i,j] - T2[b,a,i,j]) * R2[a,b,i,j]
   println("ETb3: ",ETb3)
   @tensoropt ETT1 = 2.0*T1[a,i] * R1[a,i]
@@ -47,7 +47,7 @@ function test_add_to_singles_and_doubles_residuals(R1,R2,T1,T2)
 end
 
 """
-    test_calc_pertT_from_T3(EC,T3)
+    test_calc_pertT_from_T3(EC, T3)
 
   Test [T]
 """
@@ -75,7 +75,7 @@ function test_calc_pertT_from_T3(EC::ECInfo, T3)
 end
 
 """
-    test_UaiX(EC,UaiX)
+    test_UaiX(EC, UaiX)
 
   Test UaiX
 """
diff --git a/src/cctools.jl b/src/cctools.jl
index dd8854d..5080b9b 100644
--- a/src/cctools.jl
+++ b/src/cctools.jl
@@ -1,7 +1,7 @@
 """
     CCTools
 
-    A collection of tools for working with coupled cluster theory.
+A collection of tools for working with coupled cluster theory.
 """
 module CCTools
 using LinearAlgebra, TensorOperations, Printf
diff --git a/src/decomptools.jl b/src/decomptools.jl
index 0cc4b16..8b1ad1f 100644
--- a/src/decomptools.jl
+++ b/src/decomptools.jl
@@ -43,13 +43,13 @@ function calc_integrals_decomposition(EC::ECInfo)
 end
 
 """
-    eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
+    eigen_decompose(T2mat, nvirt, nocc, tol=1e-6)
 
   Eigenvector-decompose symmetric doubles `T2[ai,bj]` matrix: 
   ``T^{ij}_{ab} = U^{iX}_a T_{XY} U^{jY}_b δ_{XY}``.
   Return ``U^iX_a`` as `U[a,i,X]` for ``T_{XX}`` > `tol`
 """
-function eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
+function eigen_decompose(T2mat, nvirt, nocc, tol=1e-6)
   Tval, U = eigen(Symmetric(-T2mat))
   naux = 0
   for s in Tval
@@ -64,12 +64,12 @@ function eigen_decompose(T2mat, nvirt, nocc, tol = 1e-6)
 end
 
 """
-    svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
+    svd_decompose(Amat, nvirt, nocc, tol=1e-6)
 
   SVD-decompose `A[ai,ξ]` as ``U^{iX}_a Σ_X δ_{XY} V^{Y}_{ξ}``.
   Return ``U^{iX}_a`` as `U[a,i,X]` for ``Σ_X`` > `tol`
 """
-function svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
+function svd_decompose(Amat, nvirt, nocc, tol=1e-6)
   U, S, = svd(Amat)
   # display(S)
   naux = 0
@@ -86,12 +86,12 @@ function svd_decompose(Amat, nvirt, nocc, tol = 1e-6)
 end
 
 """
-    svd_decompose(Amat, tol = 1e-6)
+    svd_decompose(Amat, tol=1e-6)
 
   SVD-decompose `A[ξ,ξ']` as ``U^{X}_{ξ} Σ_X δ_{XY} V^{Y}_{ξ'}``.
   Return ``U^{X}_{ξ}`` as `U[ξ,X]` for ``Σ_X`` > `tol`
 """
-function svd_decompose(Amat, tol = 1e-6)
+function svd_decompose(Amat, tol=1e-6)
   U, S, = svd(Amat)
   # display(S)
   naux = 0
diff --git a/src/dfcc.jl b/src/dfcc.jl
index 35c2aef..007b0ab 100644
--- a/src/dfcc.jl
+++ b/src/dfcc.jl
@@ -261,11 +261,11 @@ end
   calculation of ``T^{ij}_{ab}``.
 
   The decomposition is done in two steps:
-  1. ``\\bar U^{i\\bar X}_a`` is calculated from ``v_a^{iL}`` using SVD (with threshold `EC.options.cc.ampsvdtol`×0.01);
-  2. MP2 doubles ``T^{i}_{aX}`` are calculated from ``v_a^{iL}`` and ``U^{iX}_a`` and again decomposed using SVD and threshold `EC.options.cc.ampsvdtol`.
+  1. ``\\bar U^{i\\bar X}_a`` is calculated from ``v_a^{iL}`` using SVD (with threshold [`CcOptions.ampsvdtol`](@ref ECInfos.CcOptions)×0.01);
+  2. MP2 doubles ``T^{i}_{aX}`` are calculated from ``v_a^{iL}`` and ``U^{iX}_a`` and again decomposed using SVD and threshold [`CcOptions.ampsvdtol`](@ref ECInfos.CcOptions).
   The SVD-basis is rotated to pseudocanonical basis to diagonalize 
   orbital-energy differences, ``ϵ_X = U^{iX}_{a}(ϵ_a-ϵ_i)U^{iX}_a``.
-  The imaginary shift `EC.options.cc.deco_ishiftp` is used in the denominator in the calculation of the MP2 amplitudes.
+  The imaginary shift [`CcOptions.deco_ishiftp`](@ref ECInfos.CcOptions) is used in the denominator in the calculation of the MP2 amplitudes.
   The orbital energy differences are saved in file `e_X`.
   The SVD-coefficients ``U^{iX}_a`` are saved in file `C_voX`.
   The starting guess for doubles ``T_{XY}`` is saved in file `T_XX`.
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index 8bed449..62d3198 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -17,10 +17,10 @@ $(FIELDS)
 mutable struct ECMethod
   """unrestricted calculation."""
   unrestricted::Bool
-  """theory level: MP, CC, DC."""
+  """theory level: `"MP"`, `"CC"`, `"DC"`."""
   theory::String
-  """ excitation level for each class (exclevel[1] for singles etc.).
-      Possible values: :none, :full, :pert, :pertiter. """
+  """ excitation level for each class (`exclevel[1]` for singles etc.).
+      Possible values: `:none`, `:full`, `:pert`, `:pertiter`. """
   exclevel::Array{Symbol,1}
   """ perturbation theory level (relevant for MP methods)."""
   pertlevel::Int
diff --git a/src/elements.jl b/src/elements.jl
index 350b98b..12c8826 100644
--- a/src/elements.jl
+++ b/src/elements.jl
@@ -146,11 +146,16 @@ n_orbitals_in_subshell(shell::Char) = 2*SUBSHELL2L[shell]+1
 n_orbitals_in_subshell(lnum::Int) = 2*lnum+1
 
 """ 
-  Occupation of the subshell with quantum numbers n and l.
+  Occupation of the subshell with quantum numbers ``n`` and ``l``.
+
+$(TYPEDFIELDS)
 """
 struct SubShell
+  """ ``n``-quantum number of the subshell. """
   n::Int
+  """ ``l``-quantum number of the subshell. """
   l::Int
+  """ Number of electrons in the subshell. """
   nel::Int
 end
 
@@ -186,9 +191,9 @@ end
   Guess the number of core orbitals in the element.
 
   coretype:
-  - :large - large core (w/o semi-core)
-  - :small - small core (w/ semi-core)
-  - :none - no core
+  - `:large` - large core (w/o semi-core)
+  - `:small` - small core (w/ semi-core)
+  - `:none` - no core
 """
 function ncoreorbs(elem::AbstractString, coretype::Symbol=:large)
   if coretype == :large
diff --git a/src/fockfactory.jl b/src/fockfactory.jl
index 247df80..104a678 100644
--- a/src/fockfactory.jl
+++ b/src/fockfactory.jl
@@ -59,8 +59,8 @@ end
 """ 
     gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occvec)
 
-  Generate ``D_{μν}=C^l_{μi} C^r_{νi}`` with i defined by occvec
-  Only real part of D is kept.
+  Generate ``D_{μν}=C^l_{μi} C^r_{νi}`` with ``i`` defined by `occvec`.
+  Only real part of ``D_{μν}`` is kept.
 """ 
 function gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occvec)
   CMOlo = CMOl[:,occvec]
diff --git a/src/msystem.jl b/src/msystem.jl
index 7aec575..e78e2a2 100644
--- a/src/msystem.jl
+++ b/src/msystem.jl
@@ -72,7 +72,7 @@ mutable struct ACenter
   nuccharge::Float64
   """coordinates in bohr."""
   coord::AbstractArray{Float64,1}
-  """various basis sets (ao,mp2fit,jkfit)."""
+  """various basis sets (`"ao"`, `"mp2fit"`, `"jkfit"`)."""
   basis::Dict{String,Basis}
 end
 
diff --git a/src/orbtools.jl b/src/orbtools.jl
index f51a82d..7500743 100644
--- a/src/orbtools.jl
+++ b/src/orbtools.jl
@@ -59,7 +59,7 @@ end
   - :HCORE from core Hamiltonian
   - :SAD from atomic densities
   - :GWH not implemented yet
-  - :ORB from previous orbitals stored in file `EC.options.wf.orb`
+  - :ORB from previous orbitals stored in file [`WfOptions.orb`](@ref ECInfos.WfOptions)
 """
 function guess_orb(EC::ECInfo, guess::Symbol)
   if guess == :HCORE || guess == :hcore
@@ -81,7 +81,7 @@ end
   Load (last) orbitals.
   
   - from file `orbsfile` if not empty
-  - from file `EC.options.wf.orb` if not empty
+  - from file [`WfOptions.orb`](@ref ECInfos.WfOptions) if not empty
   - error if all files are empty
 """
 function load_orbitals(EC::ECInfo, orbsfile::String="")

From 5710bb968a60ad7fb8cd4766b9ea459041224669 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 20 Oct 2023 15:08:48 +0200
Subject: [PATCH 163/213] Add df-uhf method

---
 src/ElemCo.jl      |  18 ++++++--
 src/bohf.jl        |   8 ++--
 src/dfhf.jl        |  92 ++++++++++++++++++++++++++++++++++---
 src/fockfactory.jl | 111 +++++++++++++++++++++++++++++++++++++++++----
 src/options.jl     |   2 +
 src/orbtools.jl    |  16 ++++++-
 6 files changed, 224 insertions(+), 23 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 1040f6b..c74e14e 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -16,9 +16,9 @@ include("msystem.jl")
 include("ecinfos.jl")
 include("ecmethods.jl")
 include("tensortools.jl")
-include("fockfactory.jl")
 include("diis.jl")
 include("orbtools.jl")
+include("fockfactory.jl")
 include("dftools.jl")
 include("decomptools.jl")
 include("cctools.jl")
@@ -58,7 +58,7 @@ using .DfDump
 export ECdriver 
 export @mainname
 export @loadfile, @savefile, @copyfile
-export @ECinit, @tryECinit, @opt, @run, @dfhf, @dfints, @cc, @svdcc
+export @ECinit, @tryECinit, @opt, @run, @dfhf, @dfuhf, @dfints, @cc, @svdcc
 
 """
     @mainname(file)
@@ -225,7 +225,7 @@ end
 """ 
     @dfhf()
 
-  Run DFHF calculation. The orbitals are stored to `WfOptions.orb`.
+  Run DF-HF calculation. The orbitals are stored to `WfOptions.orb`.
 """
 macro dfhf()
   return quote
@@ -234,6 +234,18 @@ macro dfhf()
   end
 end
 
+""" 
+    @dfuhf()
+
+  Run DF-UHF calculation. The orbitals are stored to `WfOptions.orb`.
+"""
+macro dfuhf()
+  return quote
+    $(esc(:@tryECinit))
+    dfuhf($(esc(:EC)))
+  end
+end
+
 """
     @dfints()
 
diff --git a/src/bohf.jl b/src/bohf.jl
index 00552a1..3689ab3 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -105,7 +105,7 @@ function bouhf(EC::ECInfo)
     for (ispin, sp) = enumerate(['o', 'O'])
       den = gen_density_matrix(EC, cMOl[ispin], cMOr[ispin], SP[sp])
       fhsmall = fock[ispin] + hsmall[ispin]
-      @tensoropt efh = 0.5*den[p,q]*fhsmall[p,q]
+      @tensoropt efh = 0.5 * den[p,q] * fhsmall[p,q]
       efhsmall[ispin] = efh
       Δfock[ispin] = den'*fock[ispin] - fock[ispin]*den'
       var += sum(abs2,Δfock[ispin])
@@ -119,7 +119,7 @@ function bouhf(EC::ECInfo)
     if abs(ΔE) < thren && var < EC.options.scf.thr
       break
     end
-    fock = perform(diis,fock,Δfock)
+    fock = perform(diis, fock, Δfock)
     for ispin = 1:2
       ϵ[ispin],cMOr[ispin] = eigen(fock[ispin])
       cMOl[ispin] = (inv(cMOr[ispin]))'
@@ -140,8 +140,8 @@ function bouhf(EC::ECInfo)
   println("BO-UHF energy: ", EHF)
   flush(stdout)
   delete_temporary_files!(EC)
-  save!(EC, EC.options.wf.orb, cMOr, description="BOHF right orbitals")
-  save!(EC, EC.options.wf.orb*EC.options.wf.left, cMOl, description="BOHF left orbitals")
+  save!(EC, EC.options.wf.orb, cMOr..., description="BOHF right orbitals")
+  save!(EC, EC.options.wf.orb*EC.options.wf.left, cMOl..., description="BOHF left orbitals")
   return EHF
 end
 
diff --git a/src/dfhf.jl b/src/dfhf.jl
index b85f5df..abb81fd 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -10,7 +10,7 @@ using ..ElemCo.FockFactory
 using ..ElemCo.DIIS
 using ..ElemCo.TensorTools
 
-export dfhf, generate_integrals 
+export dfhf, dfuhf
 
 """
     dfhf(EC::ECInfo)
@@ -20,8 +20,13 @@ export dfhf, generate_integrals
 function dfhf(EC::ECInfo)
   print_info("DF-HF")
   setup_space_ms!(EC)
+  SP = EC.space
+  norb = length(SP[':'])
   diis = Diis(EC)
-  thren = sqrt(EC.options.scf.thr)*0.1
+  thren = EC.options.scf.thren
+  if thren < 0.0
+    thren = sqrt(EC.options.scf.thr)*0.1
+  end
   direct = EC.options.scf.direct
   guess = EC.options.scf.guess
   Enuc = generate_AO_DF_integrals(EC, "jkfit"; save3idx=!direct)
@@ -30,11 +35,11 @@ function dfhf(EC::ECInfo)
     bfit = generate_basis(EC.ms, "jkfit")
   end
   cMO = guess_orb(EC,guess)
-  ϵ = zeros(size(cMO,1))
-  hsmall = load(EC,"h_AA")
-  sao = load(EC,"S_AA")
+  @assert !is_unrestricted_MO(cMO) "DF-HF only implemented for closed-shell"
+  ϵ = zeros(norb)
+  hsmall = load(EC, "h_AA")
+  sao = load(EC, "S_AA")
   # display(sao)
-  SP = EC.space
   EHF = 0.0
   previousEHF = 0.0
   println("Iter     Energy      DE          Res         Time")
@@ -74,4 +79,79 @@ function dfhf(EC::ECInfo)
   return EHF
 end
 
+"""
+    dfuhf(EC::ECInfo)
+
+  Perform DF-UHF calculation.
+"""
+function dfuhf(EC::ECInfo)
+  print_info("DF-UHF")
+  setup_space_ms!(EC)
+  SP = EC.space
+  norb = length(SP[':'])
+  diis = Diis(EC)
+  thren = EC.options.scf.thren
+  if thren < 0.0
+    thren = sqrt(EC.options.scf.thr)*0.1
+  end
+  direct = EC.options.scf.direct
+  guess = EC.options.scf.guess
+  Enuc = generate_AO_DF_integrals(EC, "jkfit"; save3idx=!direct)
+  if direct
+    bao = generate_basis(EC.ms, "ao")
+    bfit = generate_basis(EC.ms, "jkfit")
+  end
+  cMO = guess_orb(EC,guess)
+  if !is_unrestricted_MO(cMO)
+    cMO = Any[cMO, cMO]
+  end
+  ϵ = [zeros(norb), zeros(norb)] 
+  hsmall = load(EC, "h_AA")
+  sao = load(EC, "S_AA")
+  # display(sao)
+  EHF = 0.0
+  previousEHF = 0.0
+  println("Iter     Energy      DE          Res         Time")
+  flush(stdout)
+  t0 = time_ns()
+  for it=1:EC.options.scf.maxit
+    if direct
+      fock = gen_dffock(EC,cMO,bao,bfit)
+    else
+      fock = gen_dffock(EC,cMO)
+    end
+    efhsmall = Any[0.0, 0.0]
+    Δfock = Any[zeros(norb,norb), zeros(norb,norb)]
+    var = 0.0
+    for (ispin, sp) = enumerate(['o', 'O'])
+      den = gen_density_matrix(EC, cMO[ispin], cMO[ispin], SP[sp])
+      fhsmall = fock[ispin] + hsmall
+      @tensoropt efh = 0.5 * den[p,q] * fhsmall[p,q]
+      efhsmall[ispin] = efh
+      Δfock[ispin] = sao*den'*fock[ispin] - fock[ispin]*den'*sao
+      var += sum(abs2,Δfock[ispin])
+    end
+    EHF = efhsmall[1] + efhsmall[2] + Enuc
+    ΔE = EHF - previousEHF 
+    previousEHF = EHF
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt
+    flush(stdout)
+    if abs(ΔE) < thren && var < EC.options.scf.thr
+      break
+    end
+    fock = perform(diis, fock, Δfock)
+    for ispin = 1:2
+      # use Hermitian to ensure real eigenvalues and normalized orbitals
+      ϵ[ispin], cMO[ispin] = eigen(Hermitian(fock[ispin]), Hermitian(sao))
+    end
+    # display(ϵ)
+  end
+  println("DF-UHF energy: ", EHF)
+  draw_endline()
+  delete_temporary_files!(EC)
+  save!(EC, EC.options.wf.orb, cMO..., description="DFUHF orbitals")
+  return EHF
+end
+
 end #module
diff --git a/src/fockfactory.jl b/src/fockfactory.jl
index 247df80..b0390f5 100644
--- a/src/fockfactory.jl
+++ b/src/fockfactory.jl
@@ -12,6 +12,7 @@ using ..ElemCo.ECInfos
 using ..ElemCo.TensorTools
 using ..ElemCo.FciDump
 using ..ElemCo.ECInts
+using ..ElemCo.OrbTools
 
 export gen_fock, gen_ufock, gen_dffock, gen_density_matrix
 
@@ -127,14 +128,45 @@ function gen_ufock(EC::ECInfo, cMOl::AbstractArray, cMOr::AbstractArray)
   return [gen_fock(EC, :α, cMOl[1], cMOr[1], cMOl[2], cMOr[2]), gen_fock(EC, :β, cMOl[2], cMOr[2], cMOl[1], cMOr[1])]
 end
 
-""" 
+"""
     gen_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
 
-  Compute closed-shell DF-HF Fock matrix (integral direct) in AO basis.
+  Compute DF-HF Fock matrix (integral direct) in AO basis.
+
+  If cMO is unrestricted, α and β Fock matrices will be returned.
 """
 function gen_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
-  @assert ndims(cMO) == 2 "Restricted orbitals only!"
-  μνL = ERI_2e3c(bao,bfit)
+  if is_unrestricted_MO(cMO)
+    return gen_unrestricted_dffock(EC, cMO, bao, bfit)
+  else
+    return gen_closed_shell_dffock(EC, cMO, bao, bfit)
+  end
+end
+
+"""
+    gen_dffock(EC::ECInfo, cMO::AbstractArray)
+
+  Compute DF-HF Fock matrix in AO basis
+  (using precalculated Cholesky-decomposed integrals).
+
+  If cMO is unrestricted, α and β Fock matrices will be returned.
+"""
+function gen_dffock(EC::ECInfo, cMO::AbstractArray)
+  if is_unrestricted_MO(cMO)
+    return gen_unrestricted_dffock(EC, cMO)
+  else
+    return gen_closed_shell_dffock(EC, cMO)
+  end
+end
+
+""" 
+    gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
+
+  Compute closed-shell DF-HF Fock matrix (integral direct) in AO basis.
+"""
+function gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
+  @assert !is_unrestricted_MO(cMO) "Restricted orbitals only!"
+  μνP = ERI_2e3c(bao,bfit)
   PL = load(EC,"C_PL")
   hsmall = load(EC,"h_AA")
   # println(size(Ppq))
@@ -142,24 +174,57 @@ function gen_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
   occ2 = EC.space['o']
   CMO2 = cMO[:,occ2]
   @tensoropt begin 
-    μjP[p,j,P] := μνL[p,q,P] * CMO2[q,j]
+    μjP[p,j,P] := μνP[p,q,P] * CMO2[q,j]
     cμjL[p,j,L] := μjP[p,j,P] * PL[P,L]
     cL[L] := cμjL[p,j,L] * CMO2[p,j]
     fock[p,q] := hsmall[p,q] - cμjL[p,j,L]*cμjL[q,j,L]
     cP[P] := cL[L] * PL[P,L]
-    fock[p,q] += 2.0*cP[P]*μνL[p,q,P]
+    fock[p,q] += 2.0*cP[P]*μνP[p,q,P]
   end
   return fock
 end
 
+""" 
+    gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
+
+  Compute unrestricted DF-HF Fock matrices [Fα, Fβ] (integral direct) in AO basis.
 """
-    gen_dffock(EC::ECInfo, cMO::AbstractArray)
+function gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
+  @assert is_unrestricted_MO(cMO) "Unrestricted orbitals only!"
+  μνP = ERI_2e3c(bao,bfit)
+  PL = load(EC,"C_PL")
+  hsmall = load(EC,"h_AA")
+  # println(size(Ppq))
+  occa = EC.space['o']
+  occb = EC.space['O']
+  CMOo = [cMO[1][:,occa], cMO[2][:,occb]]
+  fock = Any[zeros(size(hsmall)), zeros(size(hsmall))]
+  cL = zeros(size(PL,2))
+  for isp = 1:2 # loop over [α, β]
+    @tensoropt begin 
+      μjP[p,j,P] := μνP[p,q,P] * CMOo[isp][q,j]
+      cμjL[p,j,L] := μjP[p,j,P] * PL[P,L]
+      cL[L] += cμjL[p,j,L] * CMOo[isp][p,j]
+      fock[isp][p,q] := hsmall[p,q] - cμjL[p,j,L]*cμjL[q,j,L]
+    end
+  end
+  @tensoropt begin
+    cP[P] := cL[L] * PL[P,L]
+    coulfock[p,q] := cP[P] * μνP[p,q,P]
+  end
+  fock[1] += coulfock
+  fock[2] += coulfock
+  return fock
+end
+
+"""
+    gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray)
 
   Compute closed-shell DF-HF Fock matrix in AO basis
   (using precalculated Cholesky-decomposed integrals).
 """
-function gen_dffock(EC::ECInfo, cMO::AbstractArray)
-  @assert ndims(cMO) == 2 "Restricted orbitals only!"
+function gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray)
+  @assert !is_unrestricted_MO(cMO) "Restricted orbitals only!"
   @assert EC.space['o'] == EC.space['O'] "Closed-shell only!"
   occ2 = EC.space['o']
   CMO2 = cMO[:,occ2]
@@ -174,4 +239,32 @@ function gen_dffock(EC::ECInfo, cMO::AbstractArray)
   return fock
 end
 
+"""
+    gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray)
+
+  Compute unrestricted DF-HF Fock matrices [Fα, Fβ] in AO basis
+  (using precalculated Cholesky-decomposed integrals).
+"""
+function gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray)
+  @assert is_unrestricted_MO(cMO) "Unrestricted orbitals only!"
+  occa = EC.space['o']
+  occb = EC.space['O']
+  CMOo = [cMO[1][:,occa], cMO[2][:,occb]]
+  hsmall = load(EC,"h_AA")
+  fock = Any[zeros(size(hsmall)), zeros(size(hsmall))]
+  μνL = load(EC,"AAL")
+  L = zeros(size(μνL,3))
+  for isp = 1:2 # loop over [α, β]
+    @tensoropt begin 
+      μjL[p,j,L] := μνL[p,q,L] * CMOo[isp][q,j]
+      fock[isp][p,q] := hsmall[p,q] - μjL[p,j,L]*μjL[q,j,L]
+      L[L] += μjL[p,j,L] * CMOo[isp][p,j]
+    end
+  end
+  @tensoropt coulfock[p,q] := L[L] * μνL[p,q,L]
+  fock[1] += coulfock
+  fock[2] += coulfock
+  return fock
+end
+
 end #module
diff --git a/src/options.jl b/src/options.jl
index 89cf445..63173f7 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -43,6 +43,8 @@ end
 Base.@kwdef mutable struct ScfOptions
   """`⟨1.e-10⟩` convergence threshold. """
   thr::Float64 = 1.e-10
+  """`⟨sqrt(thr)*0.1⟩` energy convergence threshold (used additionally to `thr`). """
+  thren::Float64 = -1.0
   """`⟨50⟩` maximum number of iterations. """
   maxit::Int = 50
   """`⟨1.e-8⟩` tolerance for imaginary part of MO coefs (for biorthogonal). """
diff --git a/src/orbtools.jl b/src/orbtools.jl
index f51a82d..c615fcb 100644
--- a/src/orbtools.jl
+++ b/src/orbtools.jl
@@ -11,7 +11,7 @@ using ..ElemCo.ECInts
 using ..ElemCo.MSystem
 using ..ElemCo.TensorTools
 
-export guess_orb, load_orbitals, orbital_energies
+export guess_orb, load_orbitals, orbital_energies, is_unrestricted_MO
 
 """
     guess_hcore(EC::ECInfo)
@@ -113,5 +113,19 @@ function orbital_energies(EC::ECInfo, spincase::Symbol=:α)
   return ϵo, ϵv
 end
 
+"""
+    is_unrestricted_MO(cMO)
 
+  Return `true` if `cMO` is unrestricted MO coefficients of the form 
+  [CMOα, CMOβ].
+"""
+function is_unrestricted_MO(cMO)
+  if ndims(cMO) == 1
+    return true
+  elseif ndims(cMO) == 2
+    return false
+  else
+    error("Wrong number of dimensions in cMO: ", ndims(cMO))
+  end
+end
 end #module

From 13a938aa3e262990ae7abb19b543100baca32da8 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 20 Oct 2023 15:28:10 +0200
Subject: [PATCH 164/213] Fix documentation

---
 src/fockfactory.jl | 2 +-
 src/options.jl     | 9 ++++++++-
 src/orbtools.jl    | 6 +-----
 test/df_hf.jl      | 5 +++++
 4 files changed, 15 insertions(+), 7 deletions(-)

diff --git a/src/fockfactory.jl b/src/fockfactory.jl
index 41b4b97..08d1c47 100644
--- a/src/fockfactory.jl
+++ b/src/fockfactory.jl
@@ -187,7 +187,7 @@ end
 """ 
     gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
 
-  Compute unrestricted DF-HF Fock matrices [Fα, Fβ] (integral direct) in AO basis.
+  Compute unrestricted DF-HF Fock matrices [Fα, Fβ] in AO basis (integral direct).
 """
 function gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
   @assert is_unrestricted_MO(cMO) "Unrestricted orbitals only!"
diff --git a/src/options.jl b/src/options.jl
index 63173f7..538476c 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -51,7 +51,14 @@ Base.@kwdef mutable struct ScfOptions
   imagtol::Float64 = 1.e-8
   """`⟨false⟩` direct calculation without storing integrals. """
   direct::Bool = false
-  """`⟨:SAD⟩` orbital guess. """
+  """`⟨:SAD⟩` orbital guess.
+  
+  Possible values:
+  - :HCORE from core Hamiltonian
+  - :SAD from atomic densities
+  - :GWH not implemented yet
+  - :ORB from previous orbitals stored in file [`WfOptions.orb`](@ref ECInfos.WfOptions)
+  """
   guess::Symbol = :SAD
 end
 
diff --git a/src/orbtools.jl b/src/orbtools.jl
index 2d9e04d..400c97d 100644
--- a/src/orbtools.jl
+++ b/src/orbtools.jl
@@ -55,11 +55,7 @@ end
   Calculate starting guess for MO coefficients.
   Type of initial guess for MO coefficients is given by `guess`.
 
-  Possible values:
-  - :HCORE from core Hamiltonian
-  - :SAD from atomic densities
-  - :GWH not implemented yet
-  - :ORB from previous orbitals stored in file [`WfOptions.orb`](@ref ECInfos.WfOptions)
+  See [`ScfOptions.guess`](@ref ECInfos.ScfOptions) for possible values.
 """
 function guess_orb(EC::ECInfo, guess::Symbol)
   if guess == :HCORE || guess == :hcore
diff --git a/test/df_hf.jl b/test/df_hf.jl
index 17d56d1..53072ec 100644
--- a/test/df_hf.jl
+++ b/test/df_hf.jl
@@ -7,6 +7,7 @@ EMP2_test  =      -0.204723138509385
 EDCSD_test =      -0.219150244853825
 ESVDDCSD_test =   -0.220331906783324
 ESVDDCSD_ft_test =-0.219961375476643
+EUHF_test  =      -75.79199546193901
 
 xyz="bohr
      O      0.000000000    0.000000000   -0.130186067
@@ -39,4 +40,8 @@ ESVDDCSD = @svdcc dcsd
 ESVDDCSD_ft = @svdcc dcsd
 @test abs(ESVDDCSD_ft-ESVDDCSD_ft_test) < epsilon
 
+@opt scf direct=false
+@opt wf ms2=2
+EUHF = @dfuhf
+@test abs(EUHF-EUHF_test) < epsilon
 end

From 83bb7dd63a3e69414d423881f977d78e2d8afbe5 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 23 Oct 2023 12:59:08 +0200
Subject: [PATCH 165/213] Add generation of uhf-fcidumps

---
 src/ElemCo.jl    |  13 +++++-
 src/dfdump.jl    | 107 ++++++++++++++++++++++++++++++++++++++++++++---
 src/ecinfos.jl   |  11 ++++-
 src/options.jl   |  18 ++++----
 test/df_uhf.jl   |  40 ++++++++++++++++++
 test/runtests.jl |   2 +-
 6 files changed, 173 insertions(+), 18 deletions(-)
 create mode 100644 test/df_uhf.jl

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 37cff0c..254e7a7 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -58,7 +58,7 @@ using .DfDump
 export ECdriver 
 export @mainname
 export @loadfile, @savefile, @copyfile
-export @ECinit, @tryECinit, @opt, @run, @dfhf, @dfuhf, @dfints, @cc, @svdcc
+export @ECinit, @tryECinit, @reset_wf, @opt, @run, @dfhf, @dfuhf, @dfints, @cc, @svdcc
 
 """
     @mainname(file)
@@ -183,6 +183,17 @@ macro tryECinit()
   end
 end
 
+""" 
+    @reset_wf()
+
+  Reset wavefunction options to default values.
+"""
+macro reset_wf()
+  return quote
+    reset_wf_info!($(esc(:EC)))
+  end
+end
+
 """ 
     @opt(what, kwargs...)
 
diff --git a/src/dfdump.jl b/src/dfdump.jl
index 928ea66..f149e57 100644
--- a/src/dfdump.jl
+++ b/src/dfdump.jl
@@ -23,7 +23,7 @@ export dfdump
   `full_spaces` is a dictionary with spaces without frozen orbitals.
 """
 function generate_integrals(EC::ECInfo, fdump::FDump, cMO, full_spaces)
-  @assert !fdump.uhf # TODO: uhf
+  @assert !fdump.uhf "Use generate_integrals(EC, fdump, cMOa, cMOb, full_spaces) for UHF"
   bao = generate_basis(EC.ms, "ao")
   bfit = generate_basis(EC.ms, "mp2fit")
   jkfit = generate_basis(EC.ms, "jkfit")
@@ -79,6 +79,96 @@ function generate_integrals(EC::ECInfo, fdump::FDump, cMO, full_spaces)
   println("Reference energy: ", eRef)
 end
 
+"""
+    generate_integrals(EC::ECInfo, fdump::FDump, cMOa, cMOb, full_spaces)
+
+  Generate `int2aa`, `int2bb`, `int2ab`, `int1a`, `int1b` and `int0` integrals for fcidump using density fitting.
+
+  `mp2fit` basis is used for `int2` integrals, and `jkfit` basis-correction is
+  used for `int1` and `int0` integrals. 
+  `full_spaces` is a dictionary with spaces without frozen orbitals.
+"""
+function generate_integrals(EC::ECInfo, fdump::FDump, cMOa, cMOb, full_spaces)
+  @assert fdump.uhf "Use generate_integrals(EC, fdump, cMO, full_spaces) for RHF"
+  @assert size(cMOa) == size(cMOb) "cMOa and cMOb must have the same size"
+  bao = generate_basis(EC.ms, "ao")
+  bfit = generate_basis(EC.ms, "mp2fit")
+  jkfit = generate_basis(EC.ms, "jkfit")
+  core_orbs = setdiff(full_spaces['o'], EC.space['o'])
+  @assert core_orbs == setdiff(full_spaces['O'], EC.space['O']) "Core space must be the same for α and β orbitals"
+  wocore = setdiff(1:size(cMOa,2), core_orbs)
+
+  PQ = ERI_2e2c(bfit)
+  M = sqrtinvchol(PQ, tol = EC.options.cholesky.thr, verbose = true)
+  PQ = nothing
+  μνP = ERI_2e3c(bao,bfit)
+  @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L]
+  μνP = nothing
+  M = nothing
+
+  cMOaval = cMOa[:,wocore]
+  cMObval = cMOb[:,wocore]
+  @tensoropt pqLa[p,q,L] := cMOaval[μ,p] * μνL[μ,ν,L] * cMOaval[ν,q]
+  @tensoropt pqLb[p,q,L] := cMObval[μ,p] * μνL[μ,ν,L] * cMObval[ν,q]
+  μνL = nothing
+  @assert fdump.triang # store only upper triangle for same-spin integrals
+  # <pr|qs> = sum_L pqL[p,q,L] * pqL[r,s,L]
+  norbs = length(wocore)
+  println("norbs: ", norbs)
+  @tensoropt fdump.int2ab[p,r,q,s] := pqLa[p,q,L] * pqLb[r,s,L]
+  fdump.int2aa = zeros(norbs,norbs,(norbs+1)*norbs÷2)
+  Threads.@threads for s = 1:size(pqLa,1)
+    q = 1:s # only upper triangle
+    Iq = uppertriangular_range(s)
+    @tensoropt fdump.int2aa[:,:,Iq][p,r,q] = pqLa[:,q,:][p,q,L] * pqLa[:,s,:][r,L]
+  end
+  pqLa = nothing
+  fdump.int2bb = zeros(norbs,norbs,(norbs+1)*norbs÷2)
+  Threads.@threads for s = 1:size(pqLb,1)
+    q = 1:s # only upper triangle
+    Iq = uppertriangular_range(s)
+    @tensoropt fdump.int2bb[:,:,Iq][p,r,q] = pqLb[:,q,:][p,q,L] * pqLb[:,s,:][r,L]
+  end
+  pqLb = nothing
+
+  hAO = kinetic(bao) + nuclear(bao)
+  cMOao = cMOa[:,full_spaces['o']]
+  @tensoropt haii = cMOao[μ,i] * hAO[μ,ν] * cMOao[ν,i]
+  cMObo = cMOb[:,full_spaces['O']]
+  @tensoropt hbii = cMObo[μ,i] * hAO[μ,ν] * cMObo[ν,i]
+  # fock matrix from fdump.int2aa, fdump.int2bb, fdump.int2ab
+  ncore_orbs = length(core_orbs)
+  spm = 1:norbs
+  @assert core_orbs == 1:ncore_orbs "Only simple 1:ncore_orbs core orbitals implemented"
+  spo = EC.space['o'] .- ncore_orbs
+  spO = EC.space['O'] .- ncore_orbs
+  @tensoropt begin 
+    focka[p,q] := detri_int2(fdump.int2aa, norbs, spm, spo, spm, spo)[p,i,q,i] 
+    focka[p,q] += fdump.int2ab[spm,spO,spm,spO][p,I,q,I] 
+    focka[p,q] -= detri_int2(fdump.int2aa, norbs, spm, spo, spo, spm)[p,i,i,q]
+    fockb[p,q] := detri_int2(fdump.int2bb, norbs, spm, spO, spm, spO)[p,I,q,I] 
+    fockb[p,q] += fdump.int2ab[spo,spm,spo,spm][i,p,i,q] 
+    fockb[p,q] -= detri_int2(fdump.int2bb, norbs, spm, spO, spO, spm)[p,I,I,q]
+  end
+  space_save = save_space(EC)
+  restore_space!(EC, full_spaces)
+  generate_AO_DF_integrals(EC, "jkfit"; save3idx=false)
+  fock_jkfit = gen_dffock(EC, [cMOa, cMOb], bao, jkfit)
+  restore_space!(EC, space_save)
+  fock_jkfitMOa = cMOa' * fock_jkfit[1] * cMOa
+  fock_jkfitMOb = cMOb' * fock_jkfit[2] * cMOb
+  fdump.int1a = fock_jkfitMOa[wocore,wocore] - focka
+  fdump.int1b = fock_jkfitMOb[wocore,wocore] - fockb
+  Enuc = nuclear_repulsion(EC.ms)
+  fdump.int0 = Enuc + 0.5*(haii + sum(diag(fock_jkfitMOa)[core_orbs]) - sum(diag(fdump.int1a)[spo]) 
+                         + hbii + sum(diag(fock_jkfitMOb)[core_orbs]) - sum(diag(fdump.int1b)[spO]))
+
+  # reference energy
+  eRef = Enuc + 0.5*(haii + sum(diag(fock_jkfitMOa)[full_spaces['o']]) 
+                   + hbii + sum(diag(fock_jkfitMOb)[full_spaces['O']]))
+  println("Reference energy: ", eRef)
+end
+
 """ 
     dfdump(EC::ECInfo)
 
@@ -86,22 +176,29 @@ end
   If `IntOptions.fcidump` is empty, don't write to fcidump file, store in EC.fd.
 """
 function dfdump(EC::ECInfo)
-  println("generating integrals")
+  println("Generating integrals")
   setup_space_ms!(EC)
   dumpfile = EC.options.int.fcidump 
   if !EC.options.int.df
     error("Only density-fitted integrals implemented")
   end
   cMO = load_orbitals(EC)
+  norbs = is_unrestricted_MO(cMO) ? size(cMO[1],2) : size(cMO,2)
 
   space_save = save_space(EC)
   ncore_orbs = freeze_core!(EC, EC.options.wf.core, EC.options.wf.freeze_nocc)
   nfrozvirt = freeze_nvirt!(EC, EC.options.wf.freeze_nvirt)
 
   nelec = guess_nelec(EC.ms) - 2*ncore_orbs
-  norbs = size(cMO,2) - ncore_orbs - nfrozvirt
-  fdump = FDump(norbs, nelec)
-  generate_integrals(EC, fdump, cMO[:,1:end-nfrozvirt], space_save)
+  norbs -= ncore_orbs + nfrozvirt
+  ms2 = EC.options.wf.ms2
+  ms2 = (ms2 < 0) ? mod(nelec,2) : ms2
+  fdump = FDump(norbs, nelec; ms2=ms2, uhf=is_unrestricted_MO(cMO))
+  if fdump.uhf
+    generate_integrals(EC, fdump, cMO[1][:,1:end-nfrozvirt], cMO[2][:,1:end-nfrozvirt], space_save)
+  else
+    generate_integrals(EC, fdump, cMO[:,1:end-nfrozvirt], space_save)
+  end
   restore_space!(EC, space_save)
   if length(dumpfile) > 0
     println("writing fcidump $dumpfile")
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index b93610e..92f8e40 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -7,7 +7,7 @@ using ..ElemCo.FciDump
 using ..ElemCo.MSystem
 
 export ECInfo, setup!, set_options!, parse_orbstring, get_occvirt
-export setup_space_fd!, setup_space_ms!, setup_space!
+export setup_space_fd!, setup_space_ms!, setup_space!, reset_wf_info!
 export freeze_core!, freeze_nocc!, freeze_nvirt!, save_space, restore_space!
 export n_occ_orbs, n_occb_orbs, n_orbs, n_virt_orbs, n_virtb_orbs, len_spaces
 export file_exists, add_file!, copy_file!, delete_file!, delete_files!, delete_temporary_files!
@@ -74,6 +74,15 @@ Base.@kwdef mutable struct ECInfo <: AbstractECInfo
   space::Dict{Char,Any} = Dict{Char,Any}()
 end
 
+"""
+    reset_wf_info!(EC::ECInfo)
+
+  Reset [`ECInfos.WfOptions`](@ref ECInfos.WfOptions) to default.
+"""
+function reset_wf_info!(EC::ECInfo)
+  EC.options.wf = WfOptions()
+end
+
 """
     setup_space_fd!(EC::ECInfo)
 
diff --git a/src/options.jl b/src/options.jl
index 538476c..2ba5cd2 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -19,9 +19,9 @@ Base.@kwdef mutable struct WfOptions
   """`⟨"-left"⟩` addition to the filename for left orbitals (for biorthogonal calculations). """
   left::String = "-left"
   """`⟨:large⟩` core type for frozen-core approximation: 
-  - :none (no frozen-core approximation), 
-  - :small (semi-core orbitals correlated), 
-  - :large (semi-core orbitals frozen). """
+  - `:none` no frozen-core approximation, 
+  - `:small` semi-core orbitals correlated, 
+  - `:large` semi-core orbitals frozen. """
   core::Symbol = :large
   """`⟨-1⟩` number of occupied (core) orbitals to freeze (overwrites core). """
   freeze_nocc::Int = -1
@@ -51,13 +51,11 @@ Base.@kwdef mutable struct ScfOptions
   imagtol::Float64 = 1.e-8
   """`⟨false⟩` direct calculation without storing integrals. """
   direct::Bool = false
-  """`⟨:SAD⟩` orbital guess.
-  
-  Possible values:
-  - :HCORE from core Hamiltonian
-  - :SAD from atomic densities
-  - :GWH not implemented yet
-  - :ORB from previous orbitals stored in file [`WfOptions.orb`](@ref ECInfos.WfOptions)
+  """`⟨:SAD⟩` orbital guess:
+  - `:HCORE` from core Hamiltonian
+  - `:SAD` from atomic densities
+  - `:GWH` not implemented yet
+  - `:ORB` from previous orbitals stored in file [`WfOptions.orb`](@ref ECInfos.WfOptions)
   """
   guess::Symbol = :SAD
 end
diff --git a/test/df_uhf.jl b/test/df_uhf.jl
new file mode 100644
index 0000000..66c6476
--- /dev/null
+++ b/test/df_uhf.jl
@@ -0,0 +1,40 @@
+using ElemCo
+
+@testset "DF-HF Open-Shell Test" begin
+epsilon    =  1.e-6
+EUHF_test   =     -75.79199546194373
+EUDCSD_test =     -0.1866586054908987
+EUHF1_test  =     -75.63312357707606
+EUCCSD1_test =    -0.1706009099216159
+
+geometry="bohr
+     O      0.000000000    0.000000000   -0.130186067
+     H1     0.000000000    1.489124508    1.033245507
+     H2     0.000000000   -1.489124508    1.033245507"
+
+
+basis = Dict("ao"=>"cc-pVDZ",
+             "jkfit"=>"cc-pvtz-jkfit",
+             "mp2fit"=>"cc-pvdz-rifit")
+let
+  @opt wf ms2=2
+  EUHF = @dfuhf
+  EHF, EMP2, EUDCSD = @cc udcsd
+  @test abs(EUHF-EUHF_test) < epsilon
+  @test abs(EUDCSD-EUDCSD_test) < epsilon
+end
+
+let
+  @opt wf charge=1 ms2=1
+  @opt scf direct=true
+  EUHF = @dfuhf 
+  fcidump = "DF_UHF_TEST.FCIDUMP"
+  @opt int fcidump=fcidump
+  @dfints 
+  EHF, EMP2, EUCCSD = @cc uccsd fcidump=fcidump
+  rm(fcidump)
+  @test abs(EUHF-EUHF1_test) < epsilon
+  @test abs(EUCCSD-EUCCSD1_test) < epsilon
+end
+
+end
diff --git a/test/runtests.jl b/test/runtests.jl
index 8cdcce8..f5a1207 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -33,7 +33,7 @@ end
 
 @testset verbose = true "DF Calculations" begin
 
-tests = ["df_hf", "df_mcscf"]
+tests = ["df_hf", "df_uhf", "df_mcscf"]
 for test in tests
   if runall || test in ARGS
     include(test*".jl")

From 22fb3e131eec6325cebd0baa6c9dc3afbdd5e4e6 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 23 Oct 2023 16:22:12 +0200
Subject: [PATCH 166/213] Add macros to reset options to default or to a
 previously saved state

---
 src/ElemCo.jl  | 58 ++++++++++++++++++++++++++++++++++----------------
 src/ecinfos.jl | 14 ++++++++++++
 2 files changed, 54 insertions(+), 18 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 254e7a7..9fda545 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -58,7 +58,7 @@ using .DfDump
 export ECdriver 
 export @mainname
 export @loadfile, @savefile, @copyfile
-export @ECinit, @tryECinit, @reset_wf, @opt, @run, @dfhf, @dfuhf, @dfints, @cc, @svdcc
+export @ECinit, @tryECinit, @reset_wf, @opt, @reset, @run, @dfhf, @dfuhf, @dfints, @cc, @svdcc
 
 """
     @mainname(file)
@@ -183,17 +183,6 @@ macro tryECinit()
   end
 end
 
-""" 
-    @reset_wf()
-
-  Reset wavefunction options to default values.
-"""
-macro reset_wf()
-  return quote
-    reset_wf_info!($(esc(:EC)))
-  end
-end
-
 """ 
     @opt(what, kwargs...)
 
@@ -201,25 +190,58 @@ end
     
   The first argument `what` is the name of the option (e.g., `scf`, `cc`, `cholesky`), see [`ECInfos.Options`](@ref).
   The keyword arguments are the options to be set (e.g., `thr=1.e-14`, `maxit=10`).
-  The current state of the options can be stored in a variable, e.g., `opt_cc = @opt cc`. 
+  The current state of the options can be stored in a variable, e.g., `opt_cc = @opt cc`.
+  The state can then be restored by `@opt cc opt_cc`.
   If `EC` is not already initialized, it will be done. 
 
 
   # Examples
 ```julia
-@opt scf thr=1.e-14 maxit=10
+optscf = @opt scf thr=1.e-14 maxit=10
 @opt cc maxit=100
+...
+@opt scf optscf
 ```
 """
 macro opt(what, kwargs...)
   strwhat="$what"
   ekwa = [esc(a) for a in kwargs]
+  if length(kwargs) == 1 && (typeof(kwargs[1]) != Expr || kwargs[1].head != :(=)) 
+    # if only one argument is provided and it is not a keyword argument
+    # then set the option to the value of the argument
+    return quote
+      $(esc(:@tryECinit))
+      if hasproperty($(esc(:EC)).options, Symbol($(esc(strwhat))))
+        typeof($(ekwa[1])) == typeof($(esc(:EC)).options.$what) || error("Wrong type of argument in @opt")
+        $(esc(:EC)).options.$what = deepcopy($(ekwa[1]))
+      else
+        error("no such option: ",$(esc(strwhat)))
+      end
+    end
+  else
+    return quote
+      $(esc(:@tryECinit))
+      if hasproperty($(esc(:EC)).options, Symbol($(esc(strwhat))))
+        deepcopy(set_options!($(esc(:EC)).options.$what; $(ekwa...)))
+      else
+        error("no such option: ",$(esc(strwhat)))
+      end
+    end
+  end
+end
+
+""" 
+    @reset(opt)
+
+  Reset options for `opt` to default values.
+"""
+macro reset(opt)
+  stropt="$opt"
   return quote
-    $(esc(:@tryECinit))
-    if hasproperty($(esc(:EC)).options, Symbol($(esc(strwhat))))
-      set_options!($(esc(:EC)).options.$what; $(ekwa...))
+    if hasproperty($(esc(:EC)).options, Symbol($(esc(stropt))))
+      $(esc(:EC)).options.$opt = typeof($(esc(:EC)).options.$opt)()
     else
-      error("no such option: ",$(esc(strwhat)))
+      error("no such option: ",$(esc(stropt)))
     end
   end
 end
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 92f8e40..c4f8549 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -277,6 +277,20 @@ function set_options!(opt; kwargs...)
   return opt
 end
 
+""" 
+    set_options!(opt, allopts)
+
+  Set options for option `opt` from `allopts`.
+"""
+function set_options!(opt, allopts)
+  if typeof(allopts) == typeof(opt)
+    opt .= allopts 
+  else
+    error("Argument has to be of type $(typeof(opt))")
+  end
+  return opt
+end
+
 """
     file_exists(EC::ECInfo, name::String)
 

From 5f3bda0044c728a80b872d29d87d0557d50ef004 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 23 Oct 2023 19:16:45 +0200
Subject: [PATCH 167/213] Extend docs a bit

---
 docs/src/elemco.md | 13 +++++++++++++
 docs/src/index.md  |  2 +-
 2 files changed, 14 insertions(+), 1 deletion(-)

diff --git a/docs/src/elemco.md b/docs/src/elemco.md
index edf585f..147d566 100644
--- a/docs/src/elemco.md
+++ b/docs/src/elemco.md
@@ -8,6 +8,19 @@ CurrentModule = ElemCo
 ElemCo
 ```
 
+The `ElemCo` module contains functions for calculating electron-correlation methods. 
+
+Various macros are defined to simplify running calculations. The macros use several reserved variable names. The following table lists the reserved variable names and their meanings.
+
+----------------------
+| Variable | Meaning |
+|:--------:|:--------|
+| `EC` | A global information object containing options, molecular system description, integrals and orbital spaces information |
+| `geometry` | Molecular coordinates, either in the `xyz` format (see [`ElemCo.MSystem`](@ref)) or the file containing the xyz coordinates. |
+| `basis` | Basis set information (see [`ElemCo.MSystem`](@ref)) |
+| `fcidump` | File containing the integrals in the FCIDUMP format (see [`ElemCo.FciDump`](@ref)) |
+
+
 ## Macros
 
 ```@autodocs
diff --git a/docs/src/index.md b/docs/src/index.md
index 7314203..7258854 100644
--- a/docs/src/index.md
+++ b/docs/src/index.md
@@ -45,7 +45,7 @@ This code defines a water molecule, computes DF-HF using the cc-pVDZ basis set,
 
 ### Setting options
 
-To set options for the DF-HF calculation, you can use the `@opt` macro. Here's an example of how you can use this macro:
+To set options ([`ElemCo.ECInfos.Options`](@ref)) for the DF-HF, CC, etc calculations, you can use the [`@opt`](@ref) macro. Here's an example of how you can use this macro:
 
 ```julia
 # Set the maximum number of iterations to 10

From 31d6fe6bac8cd19f8b094b5663e5c852a84eb9b0 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Tue, 24 Oct 2023 09:14:25 +0200
Subject: [PATCH 168/213] Fix docs

---
 docs/src/elemco.md | 12 ++++++------
 src/ElemCo.jl      |  2 +-
 2 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/docs/src/elemco.md b/docs/src/elemco.md
index 147d566..5dc7c63 100644
--- a/docs/src/elemco.md
+++ b/docs/src/elemco.md
@@ -8,17 +8,17 @@ CurrentModule = ElemCo
 ElemCo
 ```
 
-The `ElemCo` module contains functions for calculating electron-correlation methods. 
+The `ElemCo` module contains the main macros and functions for running electronic structure calculations. The methods are contained in various submodules and are described in the following sections.
 
-Various macros are defined to simplify running calculations. The macros use several reserved variable names. The following table lists the reserved variable names and their meanings.
+Various macros are defined and exported to simplify running calculations. The macros use several reserved variable names. The following table lists the reserved variable names and their meanings.
 
 ----------------------
 | Variable | Meaning |
 |:--------:|:--------|
-| `EC` | A global information object containing options, molecular system description, integrals and orbital spaces information |
-| `geometry` | Molecular coordinates, either in the `xyz` format (see [`ElemCo.MSystem`](@ref)) or the file containing the xyz coordinates. |
-| `basis` | Basis set information (see [`ElemCo.MSystem`](@ref)) |
-| `fcidump` | File containing the integrals in the FCIDUMP format (see [`ElemCo.FciDump`](@ref)) |
+| `EC::ECInfo` | A global information object containing options, molecular system description, integrals and orbital spaces information, see [`ElemCo.ECInfo`](@ref). |
+| `geometry::String` | Molecular coordinates, either in the `xyz` format or the file containing the xyz coordinates, see [`ElemCo.MSystem`](@ref). |
+| `basis::Dict` | Basis set information, see [`ElemCo.MSystem`](@ref) |
+| `fcidump::String` | File containing the integrals in the FCIDUMP format, see [`ElemCo.FciDump`](@ref). |
 
 
 ## Macros
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 9fda545..53f7eb8 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -58,7 +58,7 @@ using .DfDump
 export ECdriver 
 export @mainname
 export @loadfile, @savefile, @copyfile
-export @ECinit, @tryECinit, @reset_wf, @opt, @reset, @run, @dfhf, @dfuhf, @dfints, @cc, @svdcc
+export @ECinit, @tryECinit, @opt, @reset, @run, @dfhf, @dfuhf, @dfints, @cc, @svdcc
 
 """
     @mainname(file)

From 5324c32a1a3d7ef0bf11dbe451d0cb122360e934 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Tue, 24 Oct 2023 16:10:32 +0200
Subject: [PATCH 169/213] Add macros for bo-hf and integral transform

---
 examples/bo-dcsd.jl | 22 +++--------
 src/ElemCo.jl       | 92 ++++++++++++++++++++++++++++++++++++++++++++-
 src/dump.jl         |  2 +
 3 files changed, 98 insertions(+), 18 deletions(-)

diff --git a/examples/bo-dcsd.jl b/examples/bo-dcsd.jl
index 454e926..9381732 100644
--- a/examples/bo-dcsd.jl
+++ b/examples/bo-dcsd.jl
@@ -4,9 +4,6 @@
 
 include("ElemCo.jl-devel/src/ElemCo.jl")
 using .ElemCo
-using .ElemCo.ECInfos
-using .ElemCo.BOHF
-using .ElemCo.FciDump
 
 # if non-empty list: calculate only specified folders
 calc_only = []
@@ -23,20 +20,11 @@ for dir in readdir()
   cd(dir)
   output = "bo-dcsd.out"
   redirect_stdio(stdout=output) do
-    @cc dcsd fcidump="FCIDUMP"
-
-    # to do directly BO-HF without calculating dcsd uncomment next lines
-    # EC=ECInfo()
-    # EC.fd = read_fcidump(fcidump)
-    if ElemCo.is_closed_shell(EC)[1]
-      EBOHF = bohf(EC)
-    else
-      EBOHF = bouhf(EC)
-    end
-    CMOr = load(EC, EC.options.wf.orb)
-    CMOl = load(EC, EC.options.wf.orb*EC.options.wf.left)
-    transform_fcidump(EC.fd, CMOl, CMOr)
-    EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")
+    fcidump="FCIDUMP"
+    @cc dcsd
+    EBOHF = @bohf
+    @transform_ints biorth
+    @cc dcsd
   end
   cd("..")
 end
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 53f7eb8..a98c199 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -58,7 +58,9 @@ using .DfDump
 export ECdriver 
 export @mainname
 export @loadfile, @savefile, @copyfile
-export @ECinit, @tryECinit, @opt, @reset, @run, @dfhf, @dfuhf, @dfints, @cc, @svdcc
+export @ECinit, @tryECinit, @opt, @reset, @run
+export @transform_ints, @write_ints, @dfints 
+export @dfhf, @dfuhf, @cc, @svdcc, @bohf, @bouhf
 
 """
     @mainname(file)
@@ -360,6 +362,94 @@ macro svdcc(method="dcsd")
   end
 end
 
+""" 
+    @bohf()
+
+  Run bi-orthogonal HF calculation using FCIDUMP integrals.
+
+  The orbitals are stored to [`WfOptions.orb`](@ref ECInfos.WfOptions).
+  For open-shell systems (or UHF FCIDUMPs), the BO-UHF energy is calculated.
+
+  # Examples
+```julia
+fcidump = "FCIDUMP"
+@bohf
+```
+"""
+macro bohf()
+  return quote
+    $(esc(:@tryECinit))
+    if !fd_exists($(esc(:EC)).fd)
+      error("No FCIDump found.")
+    end
+    if is_closed_shell($(esc(:EC)))[1]
+      bohf($(esc(:EC)))
+    else
+      bouhf($(esc(:EC)))
+    end
+  end
+end
+
+""" 
+    @bouhf()
+
+  Run bi-orthogonal UHF calculation using FCIDUMP integrals.
+"""
+macro bouhf()
+  return quote
+    $(esc(:@tryECinit))
+    if !fd_exists($(esc(:EC)).fd)
+      error("No FCIDump found.")
+    end
+    bouhf($(esc(:EC)))
+  end
+end
+
+"""
+    @transform_ints(type)
+
+  Rotate FCIDump integrals using [`WfOptions.orb`](@ref ECInfos.WfOptions) as transformation 
+  matrices.
+
+  The orbitals are read from [`WfOptions.orb`](@ref ECInfos.WfOptions).
+  If type is one of [bo, BO, bi-orthogonal, Bi-orthogonal, biorth, biorthogonal, Biorthogonal], 
+  the bi-orthogonal orbitals are used and the left transformation matrix is
+  read from [`WfOptions.orb`*`WfOptions.left`](@ref ECInfos.WfOptions).
+"""
+macro transform_ints(type)
+  strtype=replace("$type", " " => "")
+  return quote
+    $(esc(:@tryECinit))
+    if !fd_exists($(esc(:EC)).fd)
+      error("No FCIDump found.")
+    end
+    CMOr = load($(esc(:EC)), $(esc(:EC)).options.wf.orb)
+    if $(esc(strtype)) ∈ ["bo", "BO", "bi-orthogonal", "Bi-orthogonal", "biorth", "biorthogonal", "Biorthogonal"]
+      CMOl = load($(esc(:EC)), $(esc(:EC)).options.wf.orb*$(esc(:EC)).options.wf.left)
+    else
+      CMOl = CMOr
+    end
+    transform_fcidump($(esc(:EC)).fd, CMOl, CMOr)
+  end
+end
+
+"""
+    @write_ints(file="FCIDUMP", tol=-1.0)
+
+  Write FCIDump integrals to file `file`.
+
+If `tol` is negative, all integrals are written, otherwise only integrals with absolute value larger than `tol` are written.
+"""
+macro write_ints(file="FCIDUMP", tol=-1.0)
+  return quote
+    $(esc(:@tryECinit))
+    if !fd_exists($(esc(:EC)).fd)
+      error("No FCIDump found.")
+    end
+    write_fcidump($(esc(:EC)).fd, $file, $tol)
+  end
+end
+
 function run_mcscf()
   geometry="bohr
      O      0.000000000    0.000000000   -0.130186067
diff --git a/src/dump.jl b/src/dump.jl
index 0014ffc..b6f0036 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -505,6 +505,7 @@ end
   Write fcidump file.
 """
 function write_fcidump(fd::FDump, fcidump::String, tol=1e-12)
+  println("Write fcidump $fcidump"...)
   fdf = open(fcidump,"w")
   write_header(fd,fdf)
   write_integrals(fd,fdf,tol)
@@ -706,6 +707,7 @@ end
   If Tl and Tr are arrays of arrays, then the function transforms rhf fcidump to uhf fcidump.
 """
 function transform_fcidump(fd::FDump, Tl::AbstractArray, Tr::AbstractArray) 
+  println("Transform integrals...")
   if length(Tl) == 2 && typeof(Tl[1]) <: AbstractArray
     genuhfdump = true
   else

From 4dc800abd0e5fa74f43a49c06d8941459db98875 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 22 Nov 2023 11:57:54 +0100
Subject: [PATCH 170/213] Implement calculation of Lagrange multipliers for
 CCSD/DCSD

Add equations.tex/pdf to the documentation which is intended to
contain equations of methods implemented in ElemCo.jl
---
 .gitignore                    |   5 +
 docs/equations/equations.pdf  | Bin 0 -> 161540 bytes
 docs/equations/equations.tex  | 285 +++++++++++++++++++++++++
 docs/equations/references.bib |  73 +++++++
 docs/make.jl                  |   4 +
 docs/src/cc.md                |  59 ++++++
 docs/src/cctools.md           |  10 +-
 docs/src/decomptools.md       |  10 +-
 docs/src/dfcc.md              |  10 +-
 docs/src/dfmcscf.md           |   8 +-
 docs/src/dftools.md           |  10 +-
 docs/src/fockfactory.md       |  10 +-
 docs/src/index.md             |   3 +
 docs/src/orbtools.md          |  10 +-
 src/ElemCo.jl                 |   8 +-
 src/cc.jl                     | 121 ++++++++---
 src/cc_lagrange.jl            | 379 ++++++++++++++++++++++++++++++++++
 src/cctools.jl                | 229 +++++++++++++++-----
 src/ecinfos.jl                |   6 +-
 src/options.jl                |   8 +
 20 files changed, 1116 insertions(+), 132 deletions(-)
 create mode 100644 docs/equations/equations.pdf
 create mode 100644 docs/equations/equations.tex
 create mode 100755 docs/equations/references.bib
 create mode 100644 src/cc_lagrange.jl

diff --git a/.gitignore b/.gitignore
index 5fbba2c..79f1008 100644
--- a/.gitignore
+++ b/.gitignore
@@ -2,3 +2,8 @@ Manifest.toml
 docs/build
 examples/*.out
 examples/ElemCo.jl-devel
+docs/equations/*.bbl
+docs/equations/*.blg
+docs/equations/*.log
+docs/equations/*.out
+docs/equations/*.toc
diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
new file mode 100644
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diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
new file mode 100644
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+++ b/docs/equations/equations.tex
@@ -0,0 +1,285 @@
+\documentclass[a4paper,12pt,oneside]{book}
+\usepackage[left=2.5cm,right=2.5cm,top=2.5cm,bottom=2.5cm]{geometry}
+\usepackage{amsmath}
+\usepackage{amssymb}
+\usepackage{amsfonts}
+\usepackage{color}
+\newcommand{\red}[1]{{\color{red} #1}}
+\usepackage[utf8]{inputenc}
+\usepackage{listings}
+\usepackage{hyperref}
+\hypersetup{
+    bookmarks=true,         % show bookmarks bar?
+    unicode=false,          % non-Latin characters in Acrobat’s bookmarks
+    pdftoolbar=true,        % show Acrobat’s toolbar?
+    pdfmenubar=true,        % show Acrobat’s menu?
+    colorlinks=true,        % false: boxed links; true: colored links
+    linkcolor=red,          % color of internal links
+    citecolor=green,        % color of links to bibliography
+    filecolor=magenta,      % color of file links
+    urlcolor=cyan           % color of external links
+}
+\DeclareUnicodeCharacter{039B}{\Lambda}
+\DeclareUnicodeCharacter{03B4}{\delta}
+\newcommand{\op}{\hat}
+\newcommand{\mat}{\mathbf}
+\newcommand{\eq}[1]{Eq.~(\ref{#1})}
+\newcommand{\eqs}[2]{Eqs.~(\ref{#1},~\ref{#2})}
+\newcommand{\ElemCojl}{\textsf{ElemCo.jl} }
+% Define \lt and \gt for `less than' and `greater than'
+\mathchardef\lt="313C \mathchardef\gt="313E
+% Set up `<' and `>' as angle brackets
+\mathcode`<="4268 \mathcode`>="5269
+
+\begin{document}
+\title{Equations and derivations for \ElemCojl}
+\author{Daniel Kats}
+\maketitle
+\tableofcontents
+\chapter{Introduction}
+\section{General}
+In this document we collect the equations and derivations for methods implemented in the \ElemCojl package.
+The final goal is to have a document which can be used as a reference for the equations and derivations.
+The final equations should also be contained in the code as docstrings or copied to the corresponding Markdown files.
+
+\section{Notation}
+
+We use the following notation throughout the document.
+
+The virtual orbitals are denoted by $a,b,c,\ldots$ and the occupied orbitals by $i,j,k,\ldots$. 
+The Einstein summation convention is used for repeated indices (repeated lower and upper indices are summed over).
+
+The integrals are \textbf{not antisymmetrized} and denoted by $v_{pq}^{rs}$, where $p,q,r,s$ are indices of orbitals,
+and the lower indices correspond to the creation and the upper indices to the annihilation operators in the Hamiltonian,
+\begin{equation}
+  \op H_N = f_p^q \left\{\op a^\dagger_p \op a_q\right\}_N + 
+  \frac{1}{2} v_{pq}^{rs} \left\{\op a^\dagger_p \op a^\dagger_q \op a_s \op a_r\right\}_N,
+\end{equation}
+i.e., $f_p^q = <p|\op f|q>$ and $v_{pq}^{rs} = <pq|rs>$.
+
+\chapter{CCSD and DCSD amplitude and $\Lambda$ equations}
+\section{Closed-shell CCSD/DCSD Lagrangian}
+The singles-dressed factorization of the closed-shell CCSD and DCSD amplitude equations 
+roughly follows the factorization from Ref.~\cite{katsSparse2013}. 
+The closed-shell CCSD and DCSD Lagrangian is given by
+\begin{equation}
+\label{eq:ccsd-lagrangian}
+\begin{aligned} 
+\mathcal{L} &= v_{kl}^{cd} \tilde T^{kl}_{cd} + \left(\hat f_k^c + f_k^c\right) T^k_c
++ Λ_{ij}^{ab} \hat v_{ab}^{ij} 
++ Λ_{ij}^{ab} \left(\hat v_{kl}^{ij} \red{+ v_{kl}^{cd} T^{ij}_{cd}}\right) T^{kl}_{ab}
++ Λ_{ij}^{ab} \hat v_{ab}^{cd} T^{ij}_{cd} \\
+&\red{+Λ_{ij}^{ab} v_{kl}^{cd}T^{kj}_{ad}T^{il}_{cb}}\\
+&+ Λ_{ij}^{ab} \mathcal{P}(ai;bj)\left\{\left(\hat f_a^c - \red{2\times}\frac{1}{2} v_{kl}^{cd} \tilde T^{kl}_{ad}\right)T^{ij}_{cb}
+- \left(\hat f_k^i + \red{2\times}\frac{1}{2} v_{kl}^{cd}\tilde T^{il}_{cd}\right)T^{kj}_{ab} \right.\\
+&\left.+ \left(\hat v_{al}^{id}
++ \frac{1}{2} v_{kl}^{cd}\tilde T^{ik}_{ac}\right)\tilde T^{lj}_{db}
+ - \hat v_{ka}^{ic} T^{kj}_{cb} -\hat v_{kb}^{ic} T^{kj}_{ac}
+\red{-v_{kl}^{cd}T^{ki}_{da}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)}\right\}\\
+&+Λ_i^a \hat f_a^i + Λ_i^a \hat f_j^b \tilde T^{ij}_{ab} 
++ Λ_i^a \hat v_{ak}^{bc} \tilde T^{ki}_{cb} - Λ_i^a \hat v_{jk}^{ic} \tilde T^{kj}_{ca}.
+\end{aligned}
+\end{equation}
+The DCSD Lagrangian is obtained by removing terms in red.
+
+Integrals with hats are dressed integrals, i.e. they are obtained by dressing the integrals with the singles amplitudes, 
+and the Fock matrix is internally dressed, too, e.g.,
+\begin{equation}
+  \begin{aligned}
+&\hat v_{kl}^{id} = v_{kl}^{id} + v_{kl}^{cd} T^i_c\\
+&\hat v_{al}^{ij} = v_{al}^{ij} - v_{kl}^{ij} T^k_a\\
+&\hat f_k^c = h_k^c + 2\hat v_{kl}^{cl} - \hat v_{lk}^{cl} = f_k^c + \left(2v_{kl}^{cd} - v_{lk}^{cd}\right)T^l_d.
+  \end{aligned}
+\end{equation}
+Note that only the \textbf{lower virtual} and \textbf{upper occupied} indices are dressed.
+
+The amplitude equations can be obtained by taking the derivative of the Lagrangian with respect to the Lagrange multipliers $\Lambda$ 
+and setting the result to zero.
+
+The most efficient version of CCSD/DCSD in \ElemCojl combines the dressed factorization from above with 
+the \textsf{cckext} type of factorization from Ref. \cite{hampelComparison1992} and is given by
+\begin{equation}
+\begin{aligned}
+\mathcal{L} &= v_{kl}^{cd} \tilde T^{kl}_{cd} + \left(\hat f_k^c + f_k^c\right) T^k_c
++ Λ_{ij}^{ab} \left(\hat v_{kl}^{ij} \red{+ v_{kl}^{cd} T^{ij}_{cd}}\right) T^{kl}_{ab}
++ Λ_{ij}^{ab} R^{ij}_{pq} δ_a^p δ_b^q\\ 
+&\red{+Λ_{ij}^{ab} v_{kl}^{cd}T^{kj}_{ad}T^{il}_{cb}}\\
+&+ Λ_{ij}^{ab} \mathcal{P}(ai;bj)\left\{\left(\hat f_a^c - \red{2\times}\frac{1}{2}v_{kl}^{cd} \tilde T^{kl}_{ad}\right)T^{ij}_{cb}
+- \left(\hat f_k^i + \red{2\times}\frac{1}{2}v_{kl}^{cd}\tilde T^{il}_{cd}\right)T^{kj}_{ab} \right.\\
+&+ \left(\hat v_{al}^{id}
++ \frac{1}{2} v_{kl}^{cd}\tilde T^{ik}_{ac}\right)\tilde T^{lj}_{db}
+- \hat v_{ka}^{ic} T^{kj}_{cb} -\hat v_{kb}^{ic} T^{kj}_{ac}
+\red{-v_{kl}^{cd}T^{ki}_{da}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)}\\
+&\left.- R^{ij}_{pq} \left(δ_k^p δ_b^q - \frac{1}{2} δ_k^p δ_l^q T^l_b\right) T^k_a \right\}
++Λ_i^a R^{ij}_{pq}\left( 2δ_a^p δ_j^q - δ_j^p δ_a^q \right)\\
+&-Λ_i^a T^k_a R^{ij}_{pq}\left( 2δ_k^p δ_j^q - δ_j^p δ_k^q \right)
++Λ_i^a \hat h_a^i + Λ_i^a \hat f_j^b \tilde T^{ij}_{ab} 
+- Λ_i^a \hat v_{jk}^{ic} \tilde T^{kj}_{ca},
+\end{aligned}
+\end{equation}
+where
+\begin{equation}
+\begin{aligned}
+R^{ij}_{pq} = v_{pq}^{rs} \left(\left(T^{ij}_{ab}+T^i_a T^j_b\right)δ_r^a δ_s^b 
++δ_r^i T^j_b δ_s^b + T^i_a δ_r^a δ_s^j + δ_r^i δ_s^j \right)
+\end{aligned}
+\end{equation}
+and $h$ is the one-particle part of the Hamiltonian.
+
+\section{Closed-shell CCSD/DSCD Lagrangian multipliers equations}
+The $\Lambda$ equations are obtained by taking the derivative of the Lagrangian \eq{eq:ccsd-lagrangian} 
+with respect to the amplitudes and setting the result to zero, i.e.,
+\begin{equation}
+\begin{aligned}
+\frac{\partial\mathcal{L}}{\partial T^m_e}&=
+2 \left(2 v_{jm}^{be} - v_{jm}^{eb}\right) T^j_b + 2f_m^e 
+- Λ_{ij}^{eb} \hat v_{mb}^{ij}
+- Λ_{ij}^{ae} \hat v_{am}^{ij}
++ Λ_{mj}^{ab} \hat v_{ab}^{ej}
++ Λ_{im}^{ab} \hat v_{ab}^{ie}\\
+&+Λ_{mj}^{ab} \hat v_{kl}^{ej} T^{kl}_{ab} + Λ_{im}^{ab} \hat v_{kl}^{ie} T^{kl}_{ab} 
+- Λ_{ij}^{eb} \hat v_{mb}^{cd} T^{ij}_{cd} - Λ_{ij}^{ae} \hat v_{am}^{cd} T^{ij}_{cd}\\
+&- Λ_{ij}^{eb} \hat f_m^d T^{ij}_{db}- Λ_{ij}^{ae} \hat f_m^d T^{ij}_{ad}
+- Λ_{mj}^{ab} \hat f_k^e T^{kj}_{ab}- Λ_{im}^{ab} \hat f_k^e T^{ik}_{ab}\\
+&+ Λ_{ij}^{ab} \mathcal{P}(ai;bj)\left\{\left(2\hat v_{am}^{de} - \hat v_{am}^{ed}\right) T^{ij}_{db}
+- \left(2\hat v_{km}^{ie} - \hat v_{km}^{ei}\right) T^{kj}_{ab}\right\}\\
+&- Λ_{ij}^{eb} \hat v_{ml}^{id}\tilde T^{lj}_{db} - Λ_{ij}^{ae} \hat v_{ml}^{jd}\tilde T^{il}_{ad}
++ Λ_{mj}^{ab} \hat v_{al}^{ed}\tilde T^{lj}_{db}
++ Λ_{im}^{ab} \hat v_{bl}^{ed}\tilde T^{il}_{ad}\\
+&+ Λ_{ij}^{eb} \hat v_{km}^{ic} T^{kj}_{cb}
+- Λ_{mj}^{ab} \hat v_{ka}^{ec} T^{kj}_{cb}
++ Λ_{ij}^{ae} \hat v_{km}^{jc} T^{ik}_{ac}
+- Λ_{im}^{ab} \hat v_{kb}^{ec} T^{ik}_{ac}\\
+&+ Λ_{ij}^{ae} \hat v_{km}^{ic} T^{kj}_{ac}
+- Λ_{mj}^{ab} \hat v_{kb}^{ec} T^{kj}_{ac}
++ Λ_{ij}^{eb} \hat v_{km}^{jc} T^{ik}_{cb}
+- Λ_{im}^{ab} \hat v_{ka}^{ec} T^{ik}_{cb}\\
+&- Λ_{i}^{e} \hat f_{m}^{i}
++ Λ_{m}^{a} \hat f_{a}^{e}
++ Λ_{i}^{a} \left(2 \hat v_{am}^{ie} - \hat v_{am}^{ei}\right)\\
+&+ Λ_i^a \left(2 v_{jm}^{be} - v_{jm}^{eb}\right) \tilde T^{ij}_{ab}
+- Λ_i^e v_{mk}^{bc} \tilde T^{ki}_{cb}
+- Λ_m^a v_{jk}^{ec} \tilde T^{kj}_{ca}.
+\end{aligned}
+\end{equation}
+
+\begin{equation}
+\begin{aligned}
+\frac{\partial \mathcal{L}}{\partial T^{mn}_{ef}}&= \frac{1}{2} \mathcal{P}(em;fn) \Big[
+  Λ_m^e \hat f_n^f
+\tilde v_{mn}^{ef}
++ Λ_{ij}^{ef} \left(\hat v_{mn}^{ij} \red{+ v_{mn}^{cd} T^{ij}_{cd}}\right) 
+\red{+ Λ_{mn}^{ab} v_{kl}^{ef} T^{kl}_{ab}} + Λ_{mn}^{ab} \hat v_{ab}^{ef} \\
+&\red{+Λ_{in}^{eb} v_{ml}^{cf}T^{il}_{cb}+Λ_{mj}^{af} v_{kn}^{ed}T^{kj}_{ad}}\\
+&+ Λ_{mn}^{af} \mathcal{P}(am;fn)\left(\hat f_a^e - \red{2\times}\frac{1}{2} v_{kl}^{ed} \tilde T^{kl}_{ad}\right)
+- Λ_{ij}^{eb} \mathcal{P}(ei;bj)\red{2\times}\frac{1}{2} \tilde v_{mn}^{cf} T^{ij}_{cb}\\
+&- Λ_{in}^{ef} \mathcal{P}(ei;fn)\left(\hat f_m^i + \red{2\times}\frac{1}{2} v_{ml}^{cd}\tilde T^{il}_{cd}\right)
+- Λ_{mj}^{ab} \mathcal{P}(am;bj) \red{2\times}\frac{1}{2} \tilde v_{kn}^{ef} T^{kj}_{ab}\\
+&+ 2Λ_{in}^{af} \mathcal{P}(ai;fn)\left(\hat v_{am}^{ie}
++ \frac{1}{2} v_{km}^{ce}\tilde T^{ik}_{ac}\right)
+- Λ_{im}^{af} \mathcal{P}(ai;fm)\left(\hat v_{an}^{ie}
++ \frac{1}{2} v_{kn}^{ce}\tilde T^{ik}_{ac}\right)\\
+&+ 2Λ_{mj}^{eb} \mathcal{P}(em;bj) \frac{1}{2} v_{nl}^{fd}\tilde T^{lj}_{db}
+- Λ_{nj}^{eb} \mathcal{P}(en;bj) \frac{1}{2} v_{ml}^{fd}\tilde T^{lj}_{db}\\
+&- Λ_{in}^{af} \mathcal{P}(ai;fn)\hat v_{ma}^{ie} 
+- Λ_{in}^{eb} \mathcal{P}(ei;bn)\hat v_{mb}^{if}\\
+&\red{-Λ_{nj}^{fb} \mathcal{P}(fn;bj) v_{ml}^{ce}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)
+-Λ_{in}^{af} \mathcal{P}(ai;fn)v_{km}^{ed}T^{ki}_{da}}\\
+&\red{+Λ_{in}^{ae} \mathcal{P}(ai;bj)v_{km}^{fd}T^{ki}_{da}}\\
+&+ \frac{1}{2} \tilde{\mathcal{P}}(em;fn) \left\{
+  Λ_m^e \hat f_n^f 
++ Λ_n^a \hat v_{am}^{fe} - Λ_i^f \hat v_{nm}^{ie} \right\}\Big].
+\end{aligned}
+\end{equation}
+
+Now we can introduce useful intermediate quantities, related to the density matrices.
+The one-body reduced density matrices can be written as
+\begin{equation}
+\begin{aligned}
+  D_i^j &= -2 \Lambda_{ik}^{cd} T^{jk}_{cd}, \\
+  D_a^b &= 2 \Lambda_{kl}^{bc} T^{kl}_{ac}, \\
+  D_i^a &= \Lambda_i^a,\\
+  D_a^i &= \Lambda_k^c \tilde T^{ik}_{ac}.
+\end{aligned}
+\end{equation}  
+Note that we have excluded here terms coming from the singles amplitudes.
+Thus, if this density matrix is used to calculate properties, the corresponding integrals should be dressed.
+Alternatively, one can define ``dressed'' density matrices which include the singles contributions,
+\begin{equation}
+\begin{aligned}
+  \hat D_i^j &= D_i^j - D_i^c T^j_c, \\
+  \hat D_a^b &= D_a^b + D_k^b T^k_a, \\
+  \hat D_i^a &= D_i^a,\\
+  \hat D_a^i &= D_a^i + 2T^i_a - D_a^c T^i_c + \hat D_k^i T^k_a.
+\end{aligned}
+\end{equation}  
+
+Some parts of the two-body reduced density matrices can be written as
+\begin{equation}
+\begin{aligned}
+D_{ij}^{kl} &= \Lambda_{ij}^{cd} T^{kl}_{cd} \\
+D_{ib}^{aj} &= \Lambda_{ik}^{ac} \tilde T^{kj}_{cb} \\
+\bar D_{ib}^{aj} &= \Lambda_{ik}^{ac} T^{kj}_{cb} + \Lambda_{ik}^{ca} T^{kj}_{bc} \\
+\end{aligned}
+\end{equation}
+Finally, we define the following quantities (which correspond to the \textsf{cckext}
+factorization and a doubles-dressing of the Fock matrix) and a ``contravariation'' operator,
+\begin{equation}
+\begin{aligned}
+&K_{mn}^{rs} = \hat \Lambda_{mn}^{pq} v_{pq}^{rs} \\
+&\hat \Lambda_{mn}^{pq} = Λ_{mn}^{ab}\delta_a^p\delta_b^q 
+- Λ_{mn}^{ab} T^i_a  \delta_i^p \delta_b^q
+- Λ_{mn}^{ab} \delta_a^p T^j_b \delta_j^q
++ Λ_{mn}^{ab} T^i_a T^j_b \delta_i^p \delta_j^q\\
+&x_m^i = \tilde T^{il}_{cd} v_{ml}^{cd} \qquad\qquad
+x_a^e = \tilde T^{kl}_{ac} v_{kl}^{ec}\\
+&\mathcal{T}(mn) X_{mn}^{ef} = 2X_{mn}^{ef} - X_{nm}^{ef}\\
+\end{aligned}
+\end{equation}
+
+With these definitions, the $\Lambda$ equations can be written as
+\begin{equation}
+\begin{aligned}
+\frac{\partial\mathcal{L}}{\partial T^m_e}&=
+\left(2 v_{qm}^{pe} - v_{qm}^{ep}\right) \hat D_p^q + 2f_m^e 
+- 2 Λ_{ij}^{eb} \hat v_{mb}^{ij}
++ 2 K_{mj}^{rs} \delta_r^e \left(\delta_s^j + \delta_s^b T^j_b \right) \\
+&+2 D_{mj}^{kl} \hat v_{kl}^{ej}  
+- 2 Λ_{ij}^{eb} \left(\hat v_{mb}^{cd} T^{ij}_{cd}\right)
+- D_d^e \hat f_m^d + D_m^k \hat f_k^e 
+- 2 D_{id}^{el} \hat v_{ml}^{id} 
++ 2 D_{md}^{al} \hat v_{al}^{ed}\\
+&+ 2\bar D_{ic}^{ek} \hat v_{km}^{ic} 
+- 2\bar D_{mc}^{ak} \hat v_{ka}^{ec} 
+- Λ_{i}^{e} \hat f_{m}^{i}
++ Λ_{m}^{a} \hat f_{a}^{e}
+- Λ_i^e x_m^i - Λ_m^a x_a^e.
+\end{aligned}
+\end{equation}
+
+\begin{equation}
+\begin{aligned}
+\frac{\partial\mathcal{L}}{\partial T^{mn}_{ef}}&=
+\tilde v_{mn}^{ef} 
++ Λ_{ij}^{ef} \left(\hat v_{mn}^{ij} \red{+ v_{mn}^{cd} T^{ij}_{cd}}\right) 
+\red{+ D_{mn}^{kl} v_{kl}^{ef} } + K_{mn}^{rs} \delta_r^e \delta_s^f\\
+&+ \mathcal{P}(em;fn)\left\{ 
+Λ_{mn}^{af} \left(\hat f_a^e - \red{2\times}\frac{1}{2} x_a^e\right)
+- Λ_{in}^{ef} \left(\hat f_m^i + \red{2\times}\frac{1}{2} x_m^i\right)
+\right. \\
+&+ \mathcal{T}(mn) \left[\red{2\times}\frac{1}{4} v_{kn}^{ef} D_m^k 
+- \red{2\times}\frac{1}{4} v_{mn}^{cf} D_c^e
++ Λ_{in}^{af}\left(\hat v_{am}^{ie} + v_{km}^{ce}\tilde T^{ik}_{ac}\right)\right.\\
+&\left.+ \frac{1}{2} \left(
+  Λ_m^e \hat f_n^f 
++ Λ_n^a \hat v_{am}^{fe} - Λ_i^f \hat v_{nm}^{ie} \right) \right] 
+\\
+&\left.- Λ_{in}^{af} \hat v_{ma}^{ie} - Λ_{in}^{eb} \hat v_{mb}^{if}
+\red{-D_{nc}^{fl} v_{ml}^{ce} +\bar D_{nd}^{ek}v_{km}^{fd}} \right\}.\\
+\end{aligned}
+\end{equation}
+
+\addcontentsline{toc}{chapter}{Bibliography}
+\bibliography{references.bib}
+\bibliographystyle{naturemag}
+\end{document}
\ No newline at end of file
diff --git a/docs/equations/references.bib b/docs/equations/references.bib
new file mode 100755
index 0000000..efce0c4
--- /dev/null
+++ b/docs/equations/references.bib
@@ -0,0 +1,73 @@
+%DEFINITIONS
+@string{theochem="J. Mol. Struct. THEOCHEM"}
+@string{acp="Adv. Chem. Phys."}
+@string{arpc="Annu. Rev. Phys. Chem."}
+@string{cp="Chem. Phys."}
+@string{cpl="Chem. Phys. Lett."}
+@string{ijqc="Int. J. Quantum Chem."}
+@string{ijqcs="Int. J. Quantum Chem. Symp."}
+@string{jcc="J. Comput. Chem."}
+@string{jcop="J. Comput. Phys."}
+@string{jcp="J. Chem. Phys."}
+@string{jctc="J. Chem. Theory Comput."}
+@string{pccp="Phys. Chem. Chem. Phys."}
+@string{mp="Mol. Phys."}
+@string{jpc="J. Phys. Chem."}
+@string{jpca="J. Phys. Chem. A"}
+@string{jpcb="J. Phys. Chem. B"}
+@string{pra="Phys. Rev. A"}
+@string{prb="Phys. Rev. B"}
+@string{prl="Phys. Rev. Lett."}
+@string{tcha="Theor. Chim. Acta"}
+@string{zpb="Z. Phys. B"}
+@string{rmp="Rev. Mod. Phys."}
+@string{aqc="Adv. Quant. Chem."}
+@string{pnas="Proc. Natl. Acad. Sci."}
+@string{cpr="Comp. Phys. Rep."}
+@string{acs="Acta Chem. Scand."}
+@string{cccc="Coll. Czech. Chem. Commun."}
+@string{jacs="J. Am. Chem. Soc."}
+@string{jmspect="J. Mol. Spectr."}
+@string{jmstruc="J. Mol. Struc."}
+@string{jmc="J. Mat. Chem."}
+@string{jpb="J. Phys. B"}
+@string{la="Lamgmuir"}
+@string{man="manuscript"}
+@string{nua="Nucl. Phys. A"}
+@string{pac="Pure \& Appl. Chem."}
+@string{chr="Chem. Rev."}
+@string{sub="submitted"}
+@string{tca="Theor. Chim. Acta"}
+@string{tcac="Theor. Chem. Acc."}
+@string{tcan="Theor. Chem. Acc."}
+@string{bbpc="Ber. Bunsenges. Phys. Chem."}
+@string{sci="Science"}
+@string{farad="Farad. Discuss. Chem. Soc."}
+@string{piascs="Proc. Indian Acad. Sci. (Chem. Sci.)"}
+
+
+@article{hampelComparison1992,
+  title = {A Comparison of the Efficiency and Accuracy of the Quadratic Configuration Interaction ({{QCISD}}), Coupled Cluster ({{CCSD}}), and {{Brueckner}} Coupled Cluster ({{BCCD}}) Methods},
+  author = {Hampel, Claudia and Peterson, Kirk A. and Werner, Hans-Joachim},
+  year = {1992},
+  journal = cpl,
+  volume = {190},
+  number = {1-2},
+  pages = {1--12},
+  issn = {0009-2614},
+  doi = {10.1016/0009-2614(92)86093-W},
+  abstract = {The coupled-cluster method restricted to single and double excitations from a closed-shell reference function (CCSD) and the corresponding quadratic configuration interaction method (QCISD) are formulated in terms of quantities which can be computed directly from the two-electron integrals in AO basis. A simple yet effective method to accelerate convergence in Brueckner coupled-cluster (BCCD) calculations is also described. Using this procedure BCCD calculations require no more effort than CCSD calculations. In order to compare the accuracy of all three methods potential energy functions and spectroscopic constants have been calculated for N2, CO, F2, and HF using large basis sets.},
+}
+
+@article{katsSparse2013,
+  title = {Sparse Tensor Framework for Implementation of General Local Correlation Methods},
+  author = {Kats, Daniel and Manby, Frederick R.},
+  year = {2013},
+  journal = jcp,
+  volume = {138},
+  number = {14},
+  pages = {144101},
+  issn = {0021-9606, 1089-7690},
+  doi = {10.1063/1.4798940},
+  abstract = {Coupled-cluster methods offer unprecedented accuracy for a wide range of chemically important properties, but the steep scaling of computational cost with system size makes widespread use challenging. Local approximations, building on the short-range nature of electron correlation effects in insulators, help a great deal, but are much more complicated than their canonical counterparts. In this work we discuss an automated implementation scheme for local coupled-cluster methods, based on an interpreter and an underlying representation of sparse tensors. We demonstrate the efficacy of the approach through implementation of a very wide range of singles-and-doubles-based coupled-cluster schemes.},
+}
diff --git a/docs/make.jl b/docs/make.jl
index bee9653..a1f4b9a 100644
--- a/docs/make.jl
+++ b/docs/make.jl
@@ -3,6 +3,8 @@ using Documenter, ElemCo
 
 DocMeta.setdocmeta!(ElemCo, :DocTestSetup, :(using ElemCo); recursive=true)
 
+cp("equations/equations.pdf","src/assets/equations.pdf", force=true)
+
 makedocs(
   modules = [ElemCo],
   format = Documenter.HTML(
@@ -42,6 +44,8 @@ makedocs(
   ],
   checkdocs=:exports)
 
+#cp("equations/equations.pdf","build/assets/equations.pdf")
+
 deploydocs(
     repo = "github.com/fkfest/ElemCo.jl-devel.git",
 )
diff --git a/docs/src/cc.md b/docs/src/cc.md
index c7d1b02..1163369 100644
--- a/docs/src/cc.md
+++ b/docs/src/cc.md
@@ -8,6 +8,65 @@ CurrentModule = ElemCo.CoupledCluster
 CoupledCluster
 ```
 
+Lagrange multiplier equations for coupled cluster singles/doubles methods:
+
+```math
+\begin{aligned}
+\frac{\partial\mathcal{L}}{\partial T^m_e}&=
+\left(2 v_{qm}^{pe} - v_{qm}^{ep}\right) \hat D_p^q + 2f_m^e 
+- 2 Λ_{ij}^{eb} \hat v_{mb}^{ij}
++ 2 K_{mj}^{rs} \delta_r^e \left(\delta_s^j + \delta_s^b T^j_b \right) \\
+&+2 D_{mj}^{kl} \hat v_{kl}^{ej}  
+- 2 Λ_{ij}^{eb} \left(\hat v_{mb}^{cd} T^{ij}_{cd}\right)
+- D_d^e \hat f_m^d + D_m^k \hat f_k^e 
+- 2 D_{id}^{el} \hat v_{ml}^{id} 
++ 2 D_{md}^{al} \hat v_{al}^{ed}\\
+&+ 2\bar D_{ic}^{ek} \hat v_{km}^{ic} 
+- 2\bar D_{mc}^{ak} \hat v_{ka}^{ec} 
+- Λ_{i}^{e} \hat f_{m}^{i}
++ Λ_{m}^{a} \hat f_{a}^{e}
+- Λ_i^e x_m^i - Λ_m^a x_a^e.
+\end{aligned}
+```
+
+```math
+\begin{aligned}
+\frac{\partial\mathcal{L}}{\partial T^{mn}_{ef}}&=
+\tilde v_{mn}^{ef} 
++ Λ_{ij}^{ef} \left(\hat v_{mn}^{ij} \red{+ v_{mn}^{cd} T^{ij}_{cd}}\right) 
+\red{+ D_{mn}^{kl} v_{kl}^{ef} } + K_{mn}^{rs} \delta_r^e \delta_s^f\\
+&+ \mathcal{P}(em;fn)\left\{ 
+Λ_{mn}^{af} \left(\hat f_a^e - \red{2\times}\frac{1}{2} x_a^e\right)
+- Λ_{in}^{ef} \left(\hat f_m^i + \red{2\times}\frac{1}{2} x_m^i\right)
+\right. \\
+&+ \mathcal{T}(mn) \left[\red{2\times}\frac{1}{4} v_{kn}^{ef} D_m^k 
+- \red{2\times}\frac{1}{4} v_{mn}^{cf} D_c^e
++ Λ_{in}^{af}\left(\hat v_{am}^{ie} + v_{km}^{ce}\tilde T^{ik}_{ac}\right)\right.\\
+&\left.+ \frac{1}{2} \left(
+  Λ_m^e \hat f_n^f 
++ Λ_n^a \hat v_{am}^{fe} - Λ_i^f \hat v_{nm}^{ie} \right) \right] 
+\\
+&\left.- Λ_{in}^{af} \hat v_{ma}^{ie} - Λ_{in}^{eb} \hat v_{mb}^{if}
+\red{-D_{nc}^{fl} v_{ml}^{ce} +\bar D_{nd}^{ek}v_{km}^{fd}} \right\},\\
+\end{aligned}
+```
+with
+```math
+\begin{aligned}
+&K_{mn}^{rs} = \hat \Lambda_{mn}^{pq} v_{pq}^{rs} \\
+&\hat \Lambda_{mn}^{pq} = Λ_{mn}^{ab}\delta_a^p\delta_b^q 
+- Λ_{mn}^{ab} T^i_a  \delta_i^p \delta_b^q
+- Λ_{mn}^{ab} \delta_a^p T^j_b \delta_j^q
++ Λ_{mn}^{ab} T^i_a T^j_b \delta_i^p \delta_j^q\\
+&x_m^i = \tilde T^{il}_{cd} v_{ml}^{cd} \qquad\qquad
+x_a^e = \tilde T^{kl}_{ac} v_{kl}^{ec}\\
+&\mathcal{T}(mn) X_{mn}^{ef} = 2X_{mn}^{ef} - X_{nm}^{ef}\\
+&D_{ij}^{kl} = \Lambda_{ij}^{cd} T^{kl}_{cd} \\
+&D_{ib}^{aj} = \Lambda_{ik}^{ac} \tilde T^{kj}_{cb} \\
+&\bar D_{ib}^{aj} = \Lambda_{ik}^{ac} T^{kj}_{cb} + \Lambda_{ik}^{ca} T^{kj}_{bc} \\
+\end{aligned}
+```
+
 ## Exported functions
  
 ```@autodocs
diff --git a/docs/src/cctools.md b/docs/src/cctools.md
index 13f0e8e..89fd44d 100644
--- a/docs/src/cctools.md
+++ b/docs/src/cctools.md
@@ -1,24 +1,20 @@
 # Coupled-cluster tools
 
-```@meta
-CurrentModule = ElemCo.CCTools
-```
-
 ```@docs
-CCTools
+ElemCo.CCTools
 ```
 
 ## Exported functions
 
 ```@autodocs
-Modules = [CCTools]
+Modules = [ElemCo.CCTools]
 Private = false
 Order = [:function]
 ```
 
 ## Internal functions
 ```@autodocs
-Modules = [CCTools]
+Modules = [ElemCo.CCTools]
 Public = false
 Order = [:function]
 ```
diff --git a/docs/src/decomptools.md b/docs/src/decomptools.md
index a7cf2b4..ae43984 100644
--- a/docs/src/decomptools.md
+++ b/docs/src/decomptools.md
@@ -1,24 +1,20 @@
 # Tensor-decomposition tools
 
-```@meta
-CurrentModule = ElemCo.DecompTools
-```
-
 ```@docs
-DecompTools
+ElemCo.DecompTools
 ```
 
 ## Exported functions
 
 ```@autodocs
-Modules = [DecompTools]
+Modules = [ElemCo.DecompTools]
 Private = false
 Order = [:function]
 ```
 
 ## Internal functions
 ```@autodocs
-Modules = [DecompTools]
+Modules = [ElemCo.DecompTools]
 Public = false
 Order = [:function]
 ```
diff --git a/docs/src/dfcc.md b/docs/src/dfcc.md
index b3e8176..80082eb 100644
--- a/docs/src/dfcc.md
+++ b/docs/src/dfcc.md
@@ -1,24 +1,20 @@
 # Density-fitted Coupled Cluster methods
 
-```@meta
-CurrentModule = ElemCo.DFCoupledCluster
-```
-
 ```@docs
-DFCoupledCluster
+ElemCo.DFCoupledCluster
 ```
 
 ## Exported functions
 
 ```@autodocs
-Modules = [DFCoupledCluster]
+Modules = [ElemCo.DFCoupledCluster]
 Private = false
 Order = [:function]
 ```
 
 ## Internal functions
 ```@autodocs
-Modules = [DFCoupledCluster]
+Modules = [ElemCo.DFCoupledCluster]
 Public = false
 Order = [:function]
 ```
diff --git a/docs/src/dfmcscf.md b/docs/src/dfmcscf.md
index 0456349..20a972c 100644
--- a/docs/src/dfmcscf.md
+++ b/docs/src/dfmcscf.md
@@ -1,20 +1,16 @@
 # MCSCF program
 
-```@meta
-CurrentModule = ElemCo.DFMCSCF
-```
-
 ## Exported functions
 
 ```@autodocs
-Modules = [DFMCSCF]
+Modules = [ElemCo.DFMCSCF]
 Private = false
 Order = [:function]
 ```
 
 ## Internal functions
 ```@autodocs
-Modules = [DFMCSCF]
+Modules = [ElemCo.DFMCSCF]
 Public = false
 Order = [:function]
 ```
diff --git a/docs/src/dftools.md b/docs/src/dftools.md
index 1f62cfa..9362830 100644
--- a/docs/src/dftools.md
+++ b/docs/src/dftools.md
@@ -1,24 +1,20 @@
 # Density-fitting tools
 
-```@meta
-CurrentModule = ElemCo.DFTools
-```
-
 ```@docs
-DFTools
+ElemCo.DFTools
 ```
 
 ## Exported functions
 
 ```@autodocs
-Modules = [DFTools]
+Modules = [ElemCo.DFTools]
 Private = false
 Order = [:function]
 ```
 
 ## Internal functions
 ```@autodocs
-Modules = [DFTools]
+Modules = [ElemCo.DFTools]
 Public = false
 Order = [:function]
 ```
diff --git a/docs/src/fockfactory.md b/docs/src/fockfactory.md
index 8e6d7d6..a9bd60d 100644
--- a/docs/src/fockfactory.md
+++ b/docs/src/fockfactory.md
@@ -1,24 +1,20 @@
 # Fock builders
 
-```@meta
-CurrentModule = ElemCo.FockFactory
-```
-
 ```@docs
-FockFactory
+ElemCo.FockFactory
 ```
 
 ## Exported functions
 
 ```@autodocs
-Modules = [FockFactory]
+Modules = [ElemCo.FockFactory]
 Private = false
 Order = [:function]
 ```
 
 ## Internal functions
 ```@autodocs
-Modules = [FockFactory]
+Modules = [ElemCo.FockFactory]
 Public = false
 Order = [:function]
 ```
diff --git a/docs/src/index.md b/docs/src/index.md
index 7258854..63b7120 100644
--- a/docs/src/index.md
+++ b/docs/src/index.md
@@ -57,3 +57,6 @@ To set options ([`ElemCo.ECInfos.Options`](@ref)) for the DF-HF, CC, etc calcula
 
 This code sets the maximum number of iterations for the SCF procedure to 10 using the [`@opt`](@ref) macro, and then computes DF-HF using the new options using the [`@dfhf`](@ref) macro.
 
+## Documentation
+
+[Equations](./assets/equations.pdf) for the methods implemented in ElemCo.jl.
diff --git a/docs/src/orbtools.md b/docs/src/orbtools.md
index ada1208..8f0397c 100644
--- a/docs/src/orbtools.md
+++ b/docs/src/orbtools.md
@@ -1,24 +1,20 @@
 # Orbital tools
 
-```@meta
-CurrentModule = ElemCo.OrbTools
-```
-
 ```@docs
-OrbTools
+ElemCo.OrbTools
 ```
 
 ## Exported functions
 
 ```@autodocs
-Modules = [OrbTools]
+Modules = [ElemCo.OrbTools]
 Private = false
 Order = [:function]
 ```
 
 ## Internal functions
 ```@autodocs
-Modules = [OrbTools]
+Modules = [ElemCo.OrbTools]
 Public = false
 Order = [:function]
 ```
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index a98c199..a1673d3 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -45,6 +45,7 @@ using .ECInfos
 using .ECMethods
 using .TensorTools
 using .FockFactory
+using .CCTools
 using .CoupledCluster
 using .DFCoupledCluster
 using .FciDump
@@ -414,7 +415,7 @@ end
   The orbitals are read from [`WfOptions.orb`](@ref ECInfos.WfOptions).
   If type is one of [bo, BO, bi-orthogonal, Bi-orthogonal, biorth, biorthogonal, Biorthogonal], 
   the bi-orthogonal orbitals are used and the left transformation matrix is
-  read from [`WfOptions.orb`*`WfOptions.left`](@ref ECInfos.WfOptions).
+  read from [`WfOptions.orb`](@ref ECInfos.WfOptions)*[`WfOptions.left`](@ref ECInfos.WfOptions).
 """
 macro transform_ints(type)
   strtype=replace("$type", " " => "")
@@ -637,6 +638,11 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
       println("$main_name correlation energy: ",ECC)
       println("$main_name total energy: ",ECC+EHF)
       t1 = print_time(EC, t1,"CC",1)
+
+      if EC.options.cc.properties
+        calc_lm_cc(EC, ecmethod)
+      end
+
       delete_temporary_files!(EC)
       draw_endline()
       if length(method_names) == 1
diff --git a/src/cc.jl b/src/cc.jl
index 4ea656b..d325b86 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1,4 +1,41 @@
-""" Coupled-cluster methods """
+@doc raw""" Coupled-cluster methods 
+
+The most efficient version of closed-shell CCSD/DCSD in `ElemCo.jl` combines the dressed factorization from [^Kats2013] with 
+the `cckext` type of factorization from [^Hampel1992] and is given by
+```math
+\begin{align*}
+\mathcal{L} &= v_{kl}^{cd} \tilde T^{kl}_{cd} + \left(\hat f_k^c + f_k^c\right) T^k_c
++ Λ_{ij}^{ab} \left(\hat v_{kl}^{ij} \red{+ v_{kl}^{cd} T^{ij}_{cd}}\right) T^{kl}_{ab}
++ Λ_{ij}^{ab} R^{ij}_{pq} δ_a^p δ_b^q 
+\red{+Λ_{ij}^{ab} v_{kl}^{cd}T^{kj}_{ad}T^{il}_{cb}}\\
+&+ Λ_{ij}^{ab} \mathcal{P}(ai;bj)\left\{\left(\hat f_a^c - \red{2\times}\frac{1}{2}v_{kl}^{cd} \tilde T^{kl}_{ad}\right)T^{ij}_{cb}
+- \left(\hat f_k^i + \red{2\times}\frac{1}{2}v_{kl}^{cd}\tilde T^{il}_{cd}\right)T^{kj}_{ab} \right.\\
+&+ \left(\hat v_{al}^{id}
++ \frac{1}{2} v_{kl}^{cd}\tilde T^{ik}_{ac}\right)\tilde T^{lj}_{db}
+- \hat v_{ka}^{ic} T^{kj}_{cb} -\hat v_{kb}^{ic} T^{kj}_{ac}
+\red{-v_{kl}^{cd}T^{ki}_{da}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)}\\
+&\left.- R^{ij}_{pq} \left(δ_k^p δ_b^q - \frac{1}{2} δ_k^p δ_l^q T^l_b\right) T^k_a \right\}
++Λ_i^a R^{ij}_{pq}\left( 2δ_a^p δ_j^q - δ_j^p δ_a^q \right)
+-Λ_i^a T^k_a R^{ij}_{pq}\left( 2δ_k^p δ_j^q - δ_j^p δ_k^q \right)\\
+&+Λ_i^a \hat h_a^i + Λ_i^a \hat f_j^b \tilde T^{ij}_{ab} 
+- Λ_i^a \hat v_{jk}^{ic} \tilde T^{kj}_{ca},
+\end{align*}
+```
+where
+```math
+R^{ij}_{pq} = v_{pq}^{rs} \left(\left(T^{ij}_{ab}+T^i_a T^j_b\right)δ_r^a δ_s^b 
++δ_r^i T^j_b δ_s^b + T^i_a δ_r^a δ_s^j + δ_r^i δ_s^j \right). 
+```
+The DCSD Lagrangian is obtained by removing terms in red.
+Integrals with hats are dressed integrals, i.e. they are obtained by dressing the integrals with the singles amplitudes, e.g.,
+``\hat v_{kl}^{id} = v_{kl}^{id} + v_{kl}^{cd} T^i_c``.
+
+[^Kats2013]: D. Kats, and F.R. Manby, Sparse tensor framework for implementation of general local correlation methods, J. Chem. Phys. 138 (2013) 144101. doi:10.1063/1.4798940.
+
+[^Hampel1992]: C. Hampel, K.A. Peterson, and H.-J. Werner, A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods, Chem. Phys. Lett. 190 (1992) 1. doi:10.1016/0009-2614(92)86093-W.
+
+
+"""
 module CoupledCluster
 
 try
@@ -22,6 +59,9 @@ using ..ElemCo.OrbTools
 using ..ElemCo.CCTools
 
 export calc_MP2, calc_UMP2, calc_cc, calc_pertT
+export calc_lm_cc
+
+include("cc_lagrange.jl")
 
 include("cc_tests.jl")
 
@@ -162,19 +202,25 @@ function calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b
 end
 
 """ 
-    calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char)
+    calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char;
+              calc_d_vvvv=EC.options.cc.calc_d_vvvv, calc_d_vvvo=EC.options.cc.calc_d_vvvo,
+              calc_d_vovv=EC.options.cc.calc_d_vovv, calc_d_vvoo=EC.options.cc.calc_d_vvoo)
 
   Dress integrals with singles amplitudes. 
 
   The singles and orbspaces for first and second electron are `T1`, `o1`, `v1` and `T12`, `o2`, `v2`, respectively.
   The integrals from EC.fd are used and dressed integrals are stored as `d_????`.
+  ``\\hat v_{ab}^{cd}``, ``\\hat v_{ab}^{ci}``, ``\\hat v_{ak}^{cd}`` and ``\\hat v_{ab}^{ij}`` are only 
+  calculated if requested in `EC.options.cc` or using keyword-arguments.
 """
-function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char)
+function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2::Char;
+              calc_d_vvvv=EC.options.cc.calc_d_vvvv, calc_d_vvvo=EC.options.cc.calc_d_vvvo,
+              calc_d_vovv=EC.options.cc.calc_d_vovv, calc_d_vvoo=EC.options.cc.calc_d_vvoo)
   t1 = time_ns()
   mixed = (o1 != o2)
   no1, no2 = len_spaces(EC,o1*o2)
   # first make half-transformed integrals
-  if EC.options.cc.calc_d_vvvv
+  if calc_d_vvvv
     # <a\hat c|bd>
     hd_vvvv = ints2(EC,v1*v2*v1*v2)
     vovv = ints2(EC,v1*o2*v1*v2)
@@ -190,7 +236,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   @tensoropt hd_oooo[i,j,k,l] += ooov[i,j,k,d] * T12[d,l]
   ooov = nothing
   t1 = print_time(EC,t1,"dress hd_"*o1*o2*o1*o2,3)
-  if EC.options.cc.calc_d_vvoo
+  if calc_d_vvoo
     # <a\hat c|j \hat l>
     hd_vvoo = ints2(EC,v1*v2*o1*o2)
     voov = ints2(EC,v1*o2*o1*v2)
@@ -286,7 +332,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     ovvv = nothing
   end
   t1 = print_time(EC,t1,"dress hd_"*v1*o2*v1*o2,3)
-  if EC.options.cc.calc_d_vvvo
+  if calc_d_vvvo
     # <a\hat c|b \hat l>
     hd_vvvo = ints2(EC,v1*v2*v1*o2)
     vvvv = ints2(EC,v1*v2*v1*v2)
@@ -310,7 +356,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   end
 
   # fully dressed
-  if EC.options.cc.calc_d_vovv
+  if calc_d_vovv
     # <ak\hat|bd>
     d_vovv = ints2(EC,v1*o2*v1*v2)
     @tensoropt d_vovv[a,k,b,d] -= oovv[i,k,b,d] * T1[a,i]
@@ -325,10 +371,10 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     end
   end
   oovv = nothing
-  if EC.options.cc.calc_d_vvvv
+  if calc_d_vvvv
     # <ab\hat|cd>
     d_vvvv = load(EC,"hd_"*v1*v2*v1*v2)
-    if !EC.options.cc.calc_d_vovv
+    if !calc_d_vovv
       error("for calc_d_vvvv calc_d_vovv has to be True")
     end
     if !mixed
@@ -368,7 +414,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
     save!(EC,"d_"*o1*v2*o1*o2,d_ovoo)
   end
   t1 = print_time(EC,t1,"dress d_"*v1*o2*o1*o2,3)
-  if EC.options.cc.calc_d_vvvo
+  if calc_d_vvvo
     # <ab\hat|cl>
     if !mixed
       d_vvvo = load(EC,"hd_"*v1*v2*v1*o2)
@@ -392,8 +438,8 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2
   @tensoropt d_oooo[i,k,j,l] += d_oovo[i,k,b,l] * T1[b,j]
   save!(EC,"d_"*o1*o2*o1*o2,d_oooo)
   t1 = print_time(EC,t1,"dress d_"*o1*o2*o1*o2,3)
-  if EC.options.cc.calc_d_vvoo
-    if !EC.options.cc.calc_d_vvvo
+  if calc_d_vvoo
+    if !calc_d_vvvo
       error("for calc_d_vvoo calc_d_vvvo has to be True")
     end
     # <ac\hat|jl>
@@ -555,47 +601,58 @@ function dress_fock_oppositespin(EC::ECInfo)
 end
 
 """
-    calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[])
+    calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[];
+              calc_d_vvvv=EC.options.cc.calc_d_vvvv, calc_d_vvvo=EC.options.cc.calc_d_vvvo,
+              calc_d_vovv=EC.options.cc.calc_d_vovv, calc_d_vvoo=EC.options.cc.calc_d_vvoo)
 
   Dress integrals with singles.
+
+  ``\\hat v_{ab}^{cd}``, ``\\hat v_{ab}^{ci}``, ``\\hat v_{ak}^{cd}`` and ``\\hat v_{ab}^{ij}`` are only 
+  calculated if requested in `EC.options.cc` or using keyword-arguments.
 """
-function calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[])
+function calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[];
+              calc_d_vvvv=EC.options.cc.calc_d_vvvv, calc_d_vvvo=EC.options.cc.calc_d_vvvo,
+              calc_d_vovv=EC.options.cc.calc_d_vovv, calc_d_vvoo=EC.options.cc.calc_d_vvoo)
   if ndims(T1b) != 2
-    calc_dressed_ints(EC,T1a,T1a,"ovov"...)
-    dress_fock_closedshell(EC,T1a)
+    calc_dressed_ints(EC, T1a, T1a, "ovov"...; calc_d_vvvv, calc_d_vvvo, calc_d_vovv, calc_d_vvoo)
+    dress_fock_closedshell(EC, T1a)
   else
-    calc_dressed_ints(EC,T1a,T1a,"ovov"...)
-    calc_dressed_ints(EC,T1b,T1b,"OVOV"...)
-    calc_dressed_ints(EC,T1a,T1b,"ovOV"...)
-    dress_fock_samespin(EC,T1a,"ov"...)
-    dress_fock_samespin(EC,T1b,"OV"...)
+    calc_dressed_ints(EC, T1a, T1a, "ovov"...; calc_d_vvvv, calc_d_vvvo, calc_d_vovv, calc_d_vvoo)
+    calc_dressed_ints(EC, T1b, T1b, "OVOV"...; calc_d_vvvv, calc_d_vvvo, calc_d_vovv, calc_d_vvoo)
+    calc_dressed_ints(EC, T1a, T1b, "ovOV"...; calc_d_vvvv, calc_d_vvvo, calc_d_vovv, calc_d_vvoo)
+    dress_fock_samespin(EC, T1a, "ov"...)
+    dress_fock_samespin(EC, T1b, "OV"...)
     dress_fock_oppositespin(EC)
   end
 end
 
 """
-    pseudo_dressed_ints(EC::ECInfo, unrestricted=false)
+    pseudo_dressed_ints(EC::ECInfo, unrestricted=false;
+              calc_d_vvvv=EC.options.cc.calc_d_vvvv, calc_d_vvvo=EC.options.cc.calc_d_vvvo,
+              calc_d_vovv=EC.options.cc.calc_d_vovv, calc_d_vvoo=EC.options.cc.calc_d_vvoo)
 
   Save non-dressed integrals in files instead of dressed integrals.
 """
-function pseudo_dressed_ints(EC::ECInfo, unrestricted=false)
+function pseudo_dressed_ints(EC::ECInfo, unrestricted=false;
+              calc_d_vvvv=EC.options.cc.calc_d_vvvv, calc_d_vvvo=EC.options.cc.calc_d_vvvo,
+              calc_d_vovv=EC.options.cc.calc_d_vovv, calc_d_vvoo=EC.options.cc.calc_d_vvoo)
   #TODO write like in itf with chars as arguments, so three calls for three spin cases...
   t1 = time_ns()
   save!(EC,"d_oovo",ints2(EC,"oovo"))
   save!(EC,"d_voov",ints2(EC,"voov"))
-  if EC.options.cc.calc_d_vovv
+  if calc_d_vovv
     save!(EC,"d_vovv",ints2(EC,"vovv"))
   end
-  if EC.options.cc.calc_d_vvvv
+  if calc_d_vvvv
     save!(EC,"d_vvvv",ints2(EC,"vvvv"))
   end
   save!(EC,"d_vovo",ints2(EC,"vovo"))
   save!(EC,"d_vooo",ints2(EC,"vooo"))
-  if EC.options.cc.calc_d_vvvo
+  if calc_d_vvvo
     save!(EC,"d_vvvo",ints2(EC,"vvvo"))
   end
   save!(EC,"d_oooo",ints2(EC,"oooo"))
-  if EC.options.cc.calc_d_vvoo
+  if calc_d_vvoo
     save!(EC,"d_vvoo",ints2(EC,"vvoo"))
   end
   save!(EC,"dh_mm",integ1(EC.fd))
@@ -812,11 +869,11 @@ function calc_D2ab(EC::ECInfo, T1a, T1b, T2ab, scalepp=false)
 end
 
 """
-    calc_ccsd_resid(EC::ECInfo, T1, T2, dc)
+    calc_ccsd_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false)
 
   Calculate CCSD or DCSD closed-shell residual.
 """
-function calc_ccsd_resid(EC::ECInfo, T1, T2; dc = false, tworef = false, fixref = false)
+function calc_ccsd_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false)
   t1 = time_ns()
   SP = EC.space
   nocc = n_occ_orbs(EC)
@@ -873,9 +930,6 @@ function calc_ccsd_resid(EC::ECInfo, T1, T2; dc = false, tworef = false, fixref
   # I_klij T^kl_ab
   @tensoropt R2[a,b,i,j] += int2[k,l,i,j] * T2[a,b,k,l]
   t1 = print_time(EC,t1,"I_klij T^kl_ab",2)
-  # <kl|cd>\tilde T^ki_ca \tilde T^lj_db
-  @tensoropt R2[a,b,i,j] += klcd[k,l,c,d] * T2t[c,a,k,i] * T2t[d,b,l,j]
-  t1 = print_time(EC,t1,"<kl|cd> tT^ki_ca tT^lj_db",2)
   if EC.options.cc.use_kext
     int2 = integ2(EC.fd)
     if ndims(int2) == 4
@@ -890,6 +944,7 @@ function calc_ccsd_resid(EC::ECInfo, T1, T2; dc = false, tworef = false, fixref
         trioor = CartesianIndex.(reverse.(Tuple.(trioo)))
         @tensor Rpqoo[:,:,trioor][p,q,x] = R2pqx[q,p,x]
         R2pqx = nothing
+        #TODO: remove Rpqoo!
         @tensor R2pq[a,b,i,j] := Rpqoo[a,b,i,j]
         Rpqoo = nothing
       else
@@ -958,6 +1013,8 @@ function calc_ccsd_resid(EC::ECInfo, T1, T2; dc = false, tworef = false, fixref
   end
   t1 = print_time(EC,t1,"x_ad T^ij_db -x_ki T^kj_ab",2)
   int2 = load(EC,"d_voov")
+  # <kl|cd>\tilde T^ki_ca \tilde T^lj_db
+  @tensoropt int2[a,k,i,c] += 0.5*klcd[k,l,c,d] * T2t[a,d,i,l] 
   # <ak|ic> \tilde T^kj_cb
   @tensoropt R2r[a,b,i,j] += int2[a,k,i,c] * T2t[c,b,k,j]
   t1 = print_time(EC,t1,"<ak|ic> tT^kj_cb",2)
diff --git a/src/cc_lagrange.jl b/src/cc_lagrange.jl
new file mode 100644
index 0000000..3245203
--- /dev/null
+++ b/src/cc_lagrange.jl
@@ -0,0 +1,379 @@
+# This file contains the functions for the Lagrange multiplier method for the
+# coupled cluster equations.
+"""
+    calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false)
+
+Calculate the vector times the Jacobian for the closed-shell CCSD or DCSD
+equations.
+"""
+function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false)
+  t1 = time_ns()
+  SP = EC.space
+  nocc = n_occ_orbs(EC)
+  norb = n_orbs(EC)
+  
+  T1 = load(EC, "T_vo")
+  T2 = load(EC, "T_vvoo")
+  # Calculate 1RDM intermediates
+  D1, dD1 = calc_1RDM(U1, U2, T1, T2)
+
+  fock = load(EC,"f_mm")
+  dfock = load(EC,"df_mm")
+  fov = fock[SP['o'],SP['v']]
+  dfov = dfock[SP['o'],SP['v']]
+  if length(U1) > 0
+    @tensoropt R1[e,m] := 2.0 * fov[m,e]
+  else
+    R1 = []
+  end
+
+  oovv = ints2(EC,"oovv")
+  @tensoropt R2[e,f,m,n] := 2.0 * oovv[m,n,e,f] - oovv[n,m,e,f]
+  int2 = load(EC, "d_oooo")
+  if !dc
+    @tensoropt int2[m,n,i,j] += oovv[m,n,c,d] * T2[c,d,i,j]
+  end
+  # ``R^{ef}_{mn} += Λ_{ij}^{ef} (\hat v_{mn}^{ij} \red{+ v_{nm}^{cd} T^{ij}_{cd}})``
+  @tensoropt R2[e,f,m,n] += int2[m,n,i,j] * U2[e,f,i,j]
+  # the 4-external part
+  if EC.options.cc.use_kext
+    # the `kext` part
+    int2 = integ2(EC.fd)
+    if ndims(int2) == 4
+      if EC.options.cc.triangular_kext
+        trioo = [CartesianIndex(i,j) for j in 1:nocc for i in 1:j]
+        dU2 = calc_dU2(EC, T1, U2)[:,:,trioo]
+        # ``K_{mn}^{rs} = \hat U_{mn}^{pq} v_{pq}^{rs}``
+        @tensoropt Kmmx[r,s,x] := int2[p,q,r,s] * dU2[p,q,x]
+        dU2 = nothing
+        Kmmoo = Array{Float64}(undef,norb,norb,nocc,nocc)
+        Kmmoo[:,:,trioo] = Kmmx
+        trioor = CartesianIndex.(reverse.(Tuple.(trioo)))
+        @tensor Kmmoo[:,:,trioor][p,q,x] = Kmmx[q,p,x]
+        Kmmx = nothing
+      else
+        dU2 = calc_dU2(EC, T1, U2)
+        # ``K_{mn}^{rs} = \hat U_{mn}^{pq} v_{pq}^{rs}``
+        @tensoropt Kmmoo[r,s,m,n] := int2[p,q,r,s] * dU2[p,q,m,n]
+        dU2 = nothing
+      end
+    else
+      # last two indices of integrals are stored as upper triangular 
+      dU2 = calc_dU2(EC, T1, U2)
+      # ``K_{mn}^{rs} = \hat U_{mn}^{pq} v_{pq}^{rs}``
+      @tensoropt Kxoo[x,m,n] := int2[p,q,x] * dU2[p,q,m,n]
+      dU2 = nothing
+      Kmmoo = Array{Float64}(undef,norb,norb,nocc,nocc)
+      tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
+      Kmmoo[tripp,:,:] = Kxoo
+      trippr = CartesianIndex.(reverse.(Tuple.(tripp)))
+      @tensor Kmmoo[trippr,:,:][x,m,n] = Kxoo[x,n,m]
+      Kxoo = nothing
+    end
+    # ``R^{ef}_{mn} += K_{mn}^{rs} δ_r^e δ_s^f``
+    R2 += Kmmoo[SP['v'],SP['v'],:,:]
+    # ``R^e_m += 2 K_{mj}^{rs} δ_r^e (δ_s^j + δ_s^b T^j_b)``
+    if length(U1) > 0
+      @tensoropt R1[e,m] += 2.0 * Kmmoo[SP['v'],SP['o'],:,:][e,j,m,j] 
+      if length(T1) > 0
+        @tensoropt R1[e,m] += 2.0 * Kmmoo[SP['v'],SP['v'],:,:][e,b,m,j] * T1[b,j]
+      end 
+    end
+    Kmmoo = nothing
+  else
+    error("non-kext Λ equations not implemented")
+  end
+
+  fac = dc ? 0.25 : 0.5
+  # ``tR^{ef}_{mn} += f * D_m^k v_{kn}^{ef} - f * D_c^e v_{mn}^{cf}``
+  @tensoropt begin 
+    tR2[e,f,m,n] := fac * D1[SP['o'],SP['o']][m,k] * oovv[k,n,e,f]
+    tR2[e,f,m,n] -= fac * D1[SP['v'],SP['v']][c,e] * oovv[m,n,c,f]
+  end
+  @tensoropt tT2[e,f,m,n] := 2.0 * T2[e,f,m,n] - T2[e,f,n,m]
+  # ``x_m^i = \tilde T^{il}_{cd} v_{ml}^{cd}``
+  @tensoropt xoo[m,i] := tT2[c,d,i,l] * oovv[m,l,c,d]
+  # ``x_a^e = \tilde T^{kl}_{ac} v_{kl}^{ec}``
+  @tensoropt xvv[a,e] := tT2[a,c,k,l] * oovv[k,l,e,c]
+  int2 = load(EC, "d_voov")
+  # ``tR^{ef}_{mn} += Λ_{in}^{af} * (\hat v_{am}^{ie} + v_{km}^{ce} \tilde T^{ik}_{ac})``
+  @tensoropt int2[a,m,i,e] += oovv[k,m,c,e] * tT2[a,c,i,k]
+  @tensoropt tR2[e,f,m,n] += U2[a,f,i,n] * int2[a,m,i,e] 
+  if length(U1) > 0
+    # ``tR^{ef}_{mn} += 0.5 Λ_m^e \hat f_n^f``
+    @tensoropt tR2[e,f,m,n] += 0.5 * U1[e,m] * dfov[n,f]
+  end
+  int2 = load(EC, "d_vovv")
+  if length(U1) > 0
+    # ``tR^{ef}_{mn} += 0.5 Λ_n^a \hat v_{am}^{fe}``
+    @tensoropt tR2[e,f,m,n] += 0.5 * U1[a,n] * int2[a,m,f,e]
+  end
+  oovo = load(EC, "d_oovo")
+  if length(U1) > 0
+    # ``tR^{ef}_{mn} -= 0.5 Λ_i^f \hat v_{mn}^{ei}``
+    @tensoropt tR2[e,f,m,n] -= 0.5 * U1[f,i] * oovo[m,n,e,i]
+  end
+  # ``pR^{ef}_{mn} = 2 tR^{ef}_{mn} - tR^{ef}_{nm}``
+  @tensoropt pR2[e,f,m,n] := 2.0 * tR2[e,f,m,n] - tR2[e,f,n,m]  
+  tR2 = nothing
+  # calc ``D_{ib}^{aj} = Λ_{ik}^{ac} \tilde T^{kj}_{cb}``
+  @tensoropt D2[a,b,i,j] := U2[a,c,i,k] * tT2[c,b,k,j]
+  tT2 = nothing
+  if length(U1) > 0
+    # ``R^{e}_{m} += 2 D_{md}^{al} \hat v_{al}^{ed}``
+    @tensoropt R1[e,m] += 2.0 * D2[a,d,m,l] * int2[a,l,e,d]
+    # ``R^{e}_{m} += -2 D_{id}^{el} \hat v_{ml}^{id}``
+    @tensoropt R1[e,m] -= 2.0 * D2[e,d,i,l] * oovo[l,m,d,i]
+  end
+  if !dc
+    # ``pR^{ef}_{mn} -= D_{nc}^{fl} v_{ml}^{ce}``
+    @tensoropt pR2[e,f,m,n] -= D2[f,c,n,l] * oovv[m,l,c,e]
+  end
+  # calc ``\bar D_{ib}^{aj} = Λ_{ik}^{ac} T^{kj}_{cb}+ Λ_{ik}^{ca} T^{kj}_{bc}``
+  @tensoropt begin 
+    D2[a,b,i,j] = U2[a,c,i,k] * T2[c,b,k,j]
+    D2[a,b,i,j] += U2[c,a,i,k] * T2[b,c,k,j]
+  end
+  if !dc
+    # ``pR^{ef}_{mn} += \bar D_{nd}^{ek} v_{km}^{fd}``
+    @tensoropt pR2[e,f,m,n] += D2[e,d,n,k] * oovv[k,m,f,d]
+  end
+  if length(U1) > 0
+    # ``R^{e}_{m} -= 2 \bar D_{mc}^{ak} \hat v_{ak}^{ce}``
+    @tensoropt R1[e,m] -= 2.0 * D2[a,c,m,k] * int2[a,k,c,e]
+    # ``R^{e}_{m} += 2 \bar D_{ic}^{ek} \hat v_{km}^{ic}``
+    @tensoropt R1[e,m] += 2.0 * D2[e,c,i,k] * oovo[m,k,c,i]
+  end
+  int2 = nothing
+  D2 = nothing
+  # calc ``D_{ij}^{kl} = Λ_{ij}^{cd} T^{kl}_{cd}``
+  @tensoropt D2[i,j,k,l] := U2[c,d,i,j] * T2[c,d,k,l]
+  if length(U1) > 0
+    # ``R_e^m += 2 D_{mj}^{kl} \hat v_{kl}^{ej}``
+    @tensoropt R1[e,m] += 2.0 * D2[m,j,k,l] * oovo[k,l,e,j]
+  end
+  oovo = nothing
+  if !dc
+    # ``R^{ef}_{mn} += D_{mn}^{kl} v_{kl}^{ef}``
+    @tensoropt R2[e,f,m,n] += D2[m,n,k,l] * oovv[k,l,e,f]
+  end
+  D2 = nothing
+  if length(U1) > 0
+    # ``R^e_m -= 2 Λ_{ij}^{eb} (v_{mb}^{cd} T^{ij}_{cd})`` 
+    # ``(v_{mb}^{cd} T^{ij}_{cd})`` has to be precalculated
+    vT_ovoo = load(EC, "vT_ovoo")
+    @tensoropt R1[e,m] -= 2.0 * U2[e,b,i,j] * vT_ovoo[m,b,i,j]
+    vT_ovoo = nothing
+  end
+  fac = dc ? 0.5 : 1.0
+  @tensoropt begin 
+    # ``pR^{ef}_{mn} += Λ_{mn}^{af} (\hat f_a^e - f * x_a^e)``
+    pR2[e,f,m,n] += U2[a,f,m,n] * (dfock[SP['v'],SP['v']][a,e] - fac * xvv[a,e])
+    # ``pR^{ef}_{mn} -= Λ_{in}^{ef} (\hat f_m^i + f * x_m^i)``
+    pR2[e,f,m,n] -= U2[e,f,i,n] * (dfock[SP['o'],SP['o']][m,i] + fac * xoo[m,i])
+  end
+  int2 = load(EC, "d_vovo")
+  # ``pR^{ef}_{mn} -= Λ_{in}^{af} \hat v_{am}^{ei}``
+  @tensoropt pR2[e,f,m,n] -= U2[a,f,i,n] * int2[a,m,e,i]
+  # ``pR^{ef}_{mn} -= Λ_{in}^{eb} \hat v_{mb}^{if}``
+  @tensoropt pR2[e,f,m,n] -= U2[e,b,i,n] * int2[b,m,f,i]
+  # ``R^{ef}_{mn} += pR^{ef}_{mn} + pR^{fe}_{nm}``
+  @tensoropt R2[e,f,m,n] += pR2[e,f,m,n] + pR2[f,e,n,m]
+  pR2 = nothing
+
+  if length(U1) > 0
+    # ``R_e^m += \hat D_p^q (2 v_{mq}^{ep} - v_{mq}^{pe})``
+    int2 = ints2(EC,"momm")
+    @tensoropt R1[e,m] += dD1[p,q] * (2.0 * int2[:,:,:,SP['v']][q,m,p,e] - int2[:,:,SP['v'],:][q,m,e,p])
+    # ``R_e^m -= 2 Λ_{ij}^{eb} \hat v_{mb}^{ij}``
+    int2 = load(EC, "d_vooo")
+    @tensoropt R1[e,m] -= 2.0 * U2[e,b,i,j] * int2[b,m,j,i]
+    @tensoropt begin
+      # ``R_e^m += D_m^k \hat f_k^e - D_d^e \hat f_m^d``
+      R1[e,m] += D1[SP['o'],SP['o']][m,k] * dfov[k,e]
+      R1[e,m] -= D1[SP['v'],SP['v']][d,e] * dfov[m,d]
+      # ``R_e^m += Λ_m^a (\hat f_a^e - x_a^e) - Λ_i^e (\hat f_m^i + x_m^i)``
+      R1[e,m] += U1[a,m] * (dfock[SP['v'],SP['v']][a,e] - xvv[a,e])
+      R1[e,m] -= U1[e,i] * (dfock[SP['o'],SP['o']][m,i] + xoo[m,i])
+    end
+  end
+  return R1, R2
+end
+
+"""
+    calc_dU2(EC::ECInfo, T1, U2)
+
+Calculate the "dressed" ``Λ_2`` for the closed-shell CCSD/DCSD.
+
+Return `dU2[p,q,m,n]`=``Λ_{mn}^{ab}δ_a^p δ_b^q - Λ_{mn}^{ab}T^i_a δ_i^p δ_b^q - Λ_{mn}^{ab}δ_a^p T^j_b δ_j^q + Λ_{mn}^{ab}T^i_a T^j_b δ_i^p δ_j^q``.
+"""
+function calc_dU2(EC::ECInfo, T1, U2)
+  SP = EC.space
+  norb = n_orbs(EC)
+  nocc = n_occ_orbs(EC)
+  if length(T1) > 0
+    # dU2 = Array{Float64}(undef,norb,norb,nocc,nocc)
+    dU2 = zeros(norb,norb,nocc,nocc)
+  else
+    dU2 = zeros(norb,norb,nocc,nocc)
+  end
+  dU2[SP['v'],SP['v'],:,:] = U2 
+  if length(T1) > 0
+    @tensoropt dUovoo[i,b,m,n] := U2[a,b,m,n] * T1[a,i]
+    @tensoropt dU2[SP['v'],SP['o'],:,:][a,j,m,n] = - U2[a,b,m,n] * T1[b,j]
+    @tensoropt dU2[SP['o'],SP['o'],:,:][i,j,m,n] = dUovoo[i,b,m,n] * T1[b,j]
+    dU2[SP['o'],SP['v'],:,:] = -dUovoo
+  end
+  return dU2
+end
+
+"""
+    calc_1RDM(U1, U2, T1, T2)
+
+Calculate the 1RDM for the closed-shell CCSD or DCSD equations.
+
+Return `D1[p,q]`=``D_p^q``, the 1RDM without T1 singles terms, 
+and `dD1[p,q]`=``\\hat D_p^q``, the 1RDM with all T1 terms included.
+"""
+function calc_1RDM(U1, U2, T1, T2)
+  # 1RDM without T1 singles terms
+  @tensoropt begin
+    Doo[i,j] := -2.0 * U2[c,d,i,k] * T2[c,d,j,k]
+    Dvv[a,b] := 2.0 * U2[b,c,k,l] * T2[a,c,k,l]
+  end
+  if length(U1) > 0
+    @tensoropt begin
+      Dov[i,a] := U1[a,i]
+      Dvo[a,i] := 2.0 * U1[c,k] * T2[a,c,i,k] - U1[c,k] * T2[a,c,k,i]
+    end
+  else
+    Dov = zeros(size(U2,3),size(U2,1))
+    Dvo = zeros(size(U2,1),size(U2,3))
+  end
+  if length(T1) > 0
+    # 1RDM (including all T1 terms)
+    dDov = Dov
+    @tensoropt begin
+      dDoo[i,j] := Doo[i,j] - Dov[i,c] * T1[c,j]
+      dDvv[a,b] := Dvv[a,b] + Dov[k,b] * T1[a,k]
+    end
+    @tensoropt dDvo[a,i] := Dvo[a,i] + 2.0 * T1[a,i] - Dvv[a,c] * T1[c,i] + dDoo[k,i] * T1[a,k]
+  else
+    dDov = Dov
+    dDoo = Doo
+    dDvv = Dvv
+    dDvo = Dvo
+  end
+  D1 = [Doo Dov; Dvo Dvv]
+  dD1 = [dDoo dDov; dDvo dDvv]
+  return D1, dD1
+end
+
+"""
+    calc_3ext_times_T2(EC::ECInfo)
+
+  Calculate ``\\hat v_{mb}^{cd} T^{ij}_{cd}`` intermediate 
+  required in [`calc_ccsd_vector_times_Jacobian`](@ref) 
+  and store as `vT_ovoo[m,b,i,j]`.
+"""
+function calc_3ext_times_T2(EC::ECInfo)
+  T2 = load(EC, "T_vvoo")
+  int2 = load(EC, "d_vovv")
+  @tensoropt vT_ovoo[m,b,i,j] := int2[b,m,d,c] * T2[d,c,j,i]
+  save!(EC, "vT_ovoo", vT_ovoo)
+end
+
+"""
+    calc_correlation_norm(EC::ECInfo, U1, U2)
+
+  Calculate the norm of the correlation part of the CCSD or DCSD equations
+  using Lagrange multipliers and amplitudes.
+
+  Return ``⟨Λ|Ψ⟩ = ⟨Λ_1|T_1⟩ + ⟨Λ_2|T_2+\\frac{1}{2}T_1 T_1⟩``.
+"""
+function calc_correlation_norm(EC::ECInfo, U1, U2)
+  T2 = load(EC, "T_vvoo")
+  Norm = 0.0
+  @tensoropt Norm += U2[a,b,i,j] * T2[a,b,i,j]
+  if length(U1) > 0
+    T1 = load(EC, "T_vo")
+    if length(T1) > 0
+      @tensoropt Norm += U2[a,b,i,j] * T1[a,i] * T1[b,j]
+      @tensoropt Norm += U1[a,i] * T1[a,i]
+    end
+  end
+  return Norm
+end
+
+"""
+    calc_lm_cc(EC::ECInfo, method::ECMethod)
+
+  Calculate coupled cluster Lagrange multipliers.
+
+  Exact specification of the method is given by `method`.
+"""
+function calc_lm_cc(EC::ECInfo, method::ECMethod)
+  dc = (method.theory == "DC" || last(method.theory,2) == "DC")
+  print_info(method_name(method)*" Lagrange multipliers")
+  LMs, exc_ranges = starting_amplitudes(EC, method)
+  singles, doubles, triples = exc_ranges[1:3]
+  if method.unrestricted
+    @assert (length(singles) == 2) && (length(doubles) == 3) && (length(triples) == 4)
+  else
+    @assert (length(singles) == 1) && (length(doubles) == 1) && (length(triples) == 1)
+  end
+  transform_amplitudes2lagrange_multipliers!(LMs, exc_ranges)
+  diis = Diis(EC)
+
+  # dress integrals
+  T1 = load(EC, "T_vo")
+  calc_dressed_ints(EC, T1; calc_d_vovv=true)
+  calc_3ext_times_T2(EC)
+  NormR1 = 0.0
+  NormLM1 = 0.0
+  NormLM2 = 0.0
+  do_sing = (method.exclevel[1] == :full)
+  ΛTNorm = 0.0
+  converged = false
+  t0 = time_ns()
+  println("Iter     SqNorm     Corr.Norm   Res         Time")
+  for it in 1:EC.options.cc.maxit
+    t1 = time_ns()
+    Res = calc_ccsd_vector_times_Jacobian(EC, LMs...; dc)
+    t1 = print_time(EC, t1, "residual", 2)
+    update_doubles!(EC, LMs[doubles]..., Res[doubles]...)
+    NormLM2 = calc_contra_doubles_norm(LMs[doubles]...)
+    NormR2 = calc_contra_doubles_norm(Res[doubles]...)
+    if do_sing
+      NormLM1 = calc_contra_singles_norm(LMs[singles]...)
+      NormR1 = calc_contra_singles_norm(Res[singles]...)
+      update_singles!(EC, LMs[singles]..., Res[singles]...)
+    end
+    LMs = perform(diis, LMs, Res)
+    if do_sing
+      save_current_singles(EC, LMs[singles]..., prefix="U")
+    end
+    save_current_doubles(EC, LMs[doubles]..., prefix="U")
+    ΛTNorm = calc_correlation_norm(EC, LMs...)
+    NormR = NormR1 + NormR2
+    NormLM = 1.0 + NormLM1 + NormLM2
+    tt = (time_ns() - t0)/10^9
+    @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it NormLM ΛTNorm NormR tt
+    flush(stdout)
+    if NormR < EC.options.cc.thr
+      converged = true
+      break
+    end
+  end
+  if !converged
+    println("WARNING: CC-LM iterations did not converge!")
+  end
+  if do_sing
+    try2save_singles!(EC, LMs[singles]...; type="LM")
+  end
+  try2save_doubles!(EC, LMs[doubles]...; type="LM")
+  println()
+  @printf "Sq.Norm of LM1: %12.8f Sq.Norm of LM2: %12.8f \n" NormLM1 NormLM2
+  println()
+  flush(stdout)
+end
\ No newline at end of file
diff --git a/src/cctools.jl b/src/cctools.jl
index 5080b9b..4f3b97e 100644
--- a/src/cctools.jl
+++ b/src/cctools.jl
@@ -13,9 +13,10 @@ using ..ElemCo.OrbTools
 
 export calc_singles_energy_using_dfock
 export update_singles, update_doubles, update_singles!, update_doubles!, update_deco_doubles, update_deco_triples
-export calc_singles_norm, calc_doubles_norm, calc_deco_doubles_norm, calc_deco_triples_norm
+export calc_singles_norm, calc_doubles_norm, calc_contra_singles_norm, calc_contra_doubles_norm, calc_deco_doubles_norm, calc_deco_triples_norm
 export read_starting_guess4amplitudes, save_current_singles, save_current_doubles, starting_amplitudes
-export try2save_singles!, try2save_doubles!, try2start_singles, try2start_doubles
+export transform_amplitudes2lagrange_multipliers!
+export try2save_amps!, try2start_amps, try2save_singles!, try2save_doubles!, try2start_singles, try2start_doubles
 
 """
     calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false)
@@ -202,6 +203,16 @@ function calc_singles_norm(T1)
   return NormT1
 end
 
+"""
+    calc_contra_singles_norm(T1)
+
+  Calculate squared norm of closed-shell contravariant singles amplitudes.
+"""
+function calc_contra_singles_norm(T1)
+  @tensor NormT1 = 0.5*T1[a,i]*T1[a,i]
+  return NormT1
+end
+
 """
     calc_singles_norm(T1a, T1b)
 
@@ -215,6 +226,16 @@ function calc_singles_norm(T1a, T1b)
   return NormT1
 end
 
+"""
+    calc_contra_singles_norm(T1a, T1b)
+
+  Calculate squared norm of unrestricted singles amplitudes 
+  (same as `calc_singles_norm(T1a, T1b)`).
+"""
+function calc_contra_singles_norm(T1a, T1b)
+  return calc_singles_norm(T1a, T1b)
+end
+
 """
     calc_doubles_norm(T2)
 
@@ -225,6 +246,16 @@ function calc_doubles_norm(T2)
   return NormT2
 end
 
+"""
+    calc_contra_doubles_norm(T2)
+
+  Calculate squared norm of closed-shell contravariant doubles amplitudes.
+"""
+function calc_contra_doubles_norm(T2)
+  @tensoropt NormT2 = (2.0*T2[a,b,i,j] + T2[b,a,i,j])*T2[a,b,i,j]
+  return NormT2/3.0
+end
+
 """
     calc_doubles_norm(T2a, T2b, T2ab)
 
@@ -239,6 +270,16 @@ function calc_doubles_norm(T2a, T2b, T2ab)
   return NormT2
 end
 
+"""
+    calc_contra_doubles_norm(T2a, T2b, T2ab)
+
+  Calculate squared norm of unrestricted doubles amplitudes
+  (the same as `calc_doubles_norm`)
+"""
+function calc_contra_doubles_norm(T2a, T2b, T2ab)
+  return calc_doubles_norm(T2a, T2b, T2ab)
+end
+
 """
     calc_deco_doubles_norm(T2, tT2=Float64[])
 
@@ -273,60 +314,99 @@ function calc_deco_triples_norm(T3)
 end
 
 """
-    try2save_singles!(EC::ECInfo, singles...)
+    save_or_start_file(EC::ECInfo, type, save=true)
 
-  Save singles amplitudes to file `EC.options.cc.save*"_singles"`.
+  Return filename and description for saving or starting amplitudes/lagrange multipliers.
+
+  `type` is either `"T"` for amplitudes or `"LM"` for Lagrange multipliers.
+  If `save` is true, the filename for saving is returned, otherwise the filename for starting.
 """
-function try2save_singles!(EC::ECInfo, singles...)
-  if EC.options.cc.save != ""
-    filename = EC.options.cc.save*"_singles"
-    println("Save singles amplitudes to file $filename")
-    save!(EC, filename, singles..., description="singles amplitudes")
+function save_or_start_file(EC::ECInfo, type, save=true)
+  mainfilename = descr = ""
+  if type == "T"
+    descr = "amplitudes"
+    mainfilename = save ? EC.options.cc.save : EC.options.cc.start
+  elseif type == "LM"
+    descr = "Lagrange multipliers"
+    mainfilename = save ? EC.options.cc.save_lm : EC.options.cc.start_lm
+  else
+    error("unknown type $type")
   end
+  return mainfilename, descr
 end
 
 """
-    try2save_doubles!(EC::ECInfo, doubles...)
+    try2save_amps!(EC::ECInfo, excitation_level::AbstractString, amps...; type="T")
 
-  Save doubles amplitudes to file `EC.options.cc.save*"_doubles"`.
+  Save amplitudes (type="T") or Lagrange multipliers (type="LM") 
+  to file `EC.options.cc.save[_lm]*"_"*excitation_level`.
 """
-function try2save_doubles!(EC::ECInfo, doubles...)
-  if EC.options.cc.save != ""
-    filename = EC.options.cc.save*"_doubles"
-    println("Save doubles amplitudes to file $filename")
-    save!(EC, filename, doubles..., description="doubles amplitudes")
+function try2save_amps!(EC::ECInfo, excitation_level::AbstractString, amps...; type="T")
+  mainfilename, descr = save_or_start_file(EC, type)
+  if mainfilename != ""
+    filename = mainfilename*"_"*excitation_level
+    println("Save $excitation_level $descr to file $filename")
+    save!(EC, filename, amps..., description=excitation_level*" "*descr)
   end
 end
 
 """
-    try2start_singles(EC::ECInfo)
+    try2start_amps(EC::ECInfo, excitation_level::AbstractString; type="T")
 
-  Read singles amplitudes from file `EC.options.cc.start*"_singles"`.
+  Read amplitudes (type="T") or Lagrange multipliers (type="LM") 
+  from file `EC.options.cc.start[_lm]*"_"*excitation_level`.
 """
-function try2start_singles(EC::ECInfo)
-  if EC.options.cc.start != ""
-    filename = EC.options.cc.start*"_singles"
+function try2start_amps(EC::ECInfo, excitation_level::AbstractString; type="T")
+  mainfilename, descr = save_or_start_file(EC, type)
+  if mainfilename != ""
+    filename = mainfilename*"_"*excitation_level
     if file_exists(EC, filename)
-      println("Read singles amplitudes from file $filename")
+      println("Read $excitation_level $descr from file $filename")
       return load(EC, filename)
     end
   end
   return []
 end
 
+"""
+    try2save_singles!(EC::ECInfo, singles...; type="T")
+
+  Save singles amplitudes (type="T") or Lagrange multipliers (type="LM") 
+  to file `EC.options.cc.save[_lm]*"_singles"`.
+"""
+function try2save_singles!(EC::ECInfo, singles...; type="T")
+  try2save_amps!(EC, "singles", singles...; type)
+end
+
+"""
+    try2save_doubles!(EC::ECInfo, doubles...; type="T")
+
+  Save doubles amplitudes (type="T") or Lagrange multipliers (type="LM") 
+  to file `EC.options.cc.save[_lm]*"_doubles"`.
+"""
+function try2save_doubles!(EC::ECInfo, doubles...; type="T")
+  try2save_amps!(EC, "doubles", doubles...; type)
+end
+
+"""
+    try2start_singles(EC::ECInfo; type="T")
+
+  Read singles amplitudes (type="T") or Lagrange multipliers (type="LM")
+  from file `EC.options.cc.start[_lm]*"_singles"`.
+"""
+function try2start_singles(EC::ECInfo; type="T")
+  return try2start_amps(EC, "singles"; type)
+  return []
+end
+
 """
     try2start_doubles(EC::ECInfo)
 
-  Read doubles amplitudes from file `EC.options.cc.start*"_doubles"`.
+  Read doubles amplitudes (type="T") or Lagrange multipliers (type="LM")
+  from file `EC.options.cc.start[_lm]*"_doubles"`.
 """
 function try2start_doubles(EC::ECInfo)
-  if EC.options.cc.start != ""
-    filename = EC.options.cc.start*"_doubles"
-    if file_exists(EC, filename)
-      println("Read doubles amplitudes from file $filename")
-      return load(EC, filename)
-    end
-  end
+  return try2start_amps(EC, "doubles"; type)
   return []
 end
 
@@ -361,42 +441,43 @@ function read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...)
 end
 
 """
-    save_current_singles(EC::ECInfo, T1)
+    save_current_singles(EC::ECInfo, T1; prefix="T")
 
-  Save current singles amplitudes `T1` to file `T_vo`
+  Save current singles amplitudes `T1` to file `prefix*"_vo"`
 """
-function save_current_singles(EC::ECInfo, T1)
-  save!(EC, "T_vo", T1)
+function save_current_singles(EC::ECInfo, T1; prefix="T")
+  save!(EC, prefix*"_vo", T1)
 end
 
 """
-    save_current_singles(EC::ECInfo, T1a, T1b)
+    save_current_singles(EC::ECInfo, T1a, T1b; prefix="T")
 
-  Save current singles amplitudes `T1a` and `T1b` to files `T_vo` and `T_VO`
+  Save current singles amplitudes `T1a` and `T1b` to files `prefix*"_vo"` and `prefix*"_VO"`
 """
-function save_current_singles(EC::ECInfo, T1a, T1b)
-  save!(EC, "T_vo", T1a)
-  save!(EC, "T_VO", T1b)
+function save_current_singles(EC::ECInfo, T1a, T1b; prefix="T")
+  save!(EC, prefix*"_vo", T1a)
+  save!(EC, prefix*"_VO", T1b)
 end
 
 """
-    save_current_doubles(EC::ECInfo, T2)
+    save_current_doubles(EC::ECInfo, T2; prefix="T")
 
-  Save current doubles amplitudes `T2` to file `T_vvoo`
+  Save current doubles amplitudes `T2` to file `prefix*"_vvoo"`
 """
-function save_current_doubles(EC::ECInfo, T2)
-  save!(EC, "T_vvoo", T2)
+function save_current_doubles(EC::ECInfo, T2; prefix="T")
+  save!(EC, prefix*"_vvoo", T2)
 end
 
 """
-    save_current_doubles(EC::ECInfo, T2a, T2b, T2ab)
+    save_current_doubles(EC::ECInfo, T2a, T2b, T2ab; prefix="T")
 
-  Save current doubles amplitudes `T2a`, `T2b`, and `T2ab` to files `T_vvoo`, `T_VVOO`, and `T_vVoO`
+  Save current doubles amplitudes `T2a`, `T2b`, and `T2ab` to files 
+  `prefix*"_vvoo"`, `prefix*"_VVOO"`, and `prefix*"_vVoO"`
 """
-function save_current_doubles(EC::ECInfo, T2a, T2b, T2ab)
-  save!(EC, "T_vvoo", T2a)
-  save!(EC, "T_VVOO", T2b)
-  save!(EC, "T_vVoO", T2ab)
+function save_current_doubles(EC::ECInfo, T2a, T2b, T2ab; prefix="T")
+  save!(EC, prefix*"_vvoo", T2a)
+  save!(EC, prefix*"_VVOO", T2b)
+  save!(EC, prefix*"_vVoO", T2ab)
 end
 
 """
@@ -439,4 +520,54 @@ function starting_amplitudes(EC::ECInfo, method::ECMethod)
   return Amps, exc_ranges
 end
 
+"""
+    transform_amplitudes2lagrange_multipliers!(Amps, exc_ranges)
+
+  Transform amplitudes to first guess for Lagrange multipliers.
+
+  The amplitudes are transformed in-place. 
+"""
+function transform_amplitudes2lagrange_multipliers!(Amps, exc_ranges)
+  singles, doubles, triples = exc_ranges[1:3]
+  unrestricted = (length(singles) == 2)
+  @assert (unrestricted && length(doubles) == 3) || (!unrestricted && length(doubles) == 1)
+  # add singles to doubles
+  add_singles2doubles!(Amps[doubles]..., Amps[singles]...)
+end
+
+"""
+    add_singles2doubles!(T2aa, T2bb, T2ab, T1a, T1b)
+
+  Add singles to doubles amplitudes.
+"""
+function add_singles2doubles!(T2aa, T2bb, T2ab, T1a, T1b)
+  if length(T1a) > 0
+    @tensoropt T2aa[a,b,i,j] += T1a[a,i] * T1a[b,j] - T1a[b,i] * T1a[a,j]
+  end
+  if length(T1b) > 0
+  @tensoropt T2bb[a,b,i,j] += T1b[a,i] * T1b[b,j] - T1b[b,i] * T1b[a,j]
+  end
+  if length(T1a) > 0 && length(T1b) > 0
+    @tensoropt T2ab[a,b,i,j] += T1a[a,i] * T1b[b,j]
+  end 
+end
+
+"""
+    add_singles2doubles!(T2, T1; make_contravariant=true)
+
+  Add singles to doubles amplitudes.
+  
+  If `make_contravariant` is true, the amplitudes will be made contravariant.
+"""
+function add_singles2doubles!(T2, T1; make_contravariant=true)
+  if length(T1) > 0
+    # @tensoropt T2[a,b,i,j] += T1[a,i] * T1[b,j]
+  end
+  if make_contravariant
+    @tensoropt tT2[a,b,i,j] := T2[a,b,i,j] - T2[a,b,j,i]
+    @tensoropt T2[a,b,i,j] += tT2[a,b,i,j]
+    T1 .+= T1
+  end
+end
+
 end # module
\ No newline at end of file
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index c4f8549..829b01d 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -45,6 +45,8 @@ Base.@kwdef mutable struct ECInfo <: AbstractECInfo
     - `D` for density matrix
     - `h` for core Hamiltonian
     - `C` for transformation from one basis to another
+    - `T` for amplitudes
+    - `U` for trial vectors or Lagrange multipliers
 
   `name` is given by the subspaces involved:
     - `o` for occupied
@@ -70,7 +72,7 @@ Base.@kwdef mutable struct ECInfo <: AbstractECInfo
 
   """`⟨false⟩` ignore various errors. """
   ignore_error::Bool = false
-  """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':' general. """
+  """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':'/'m'/'M' full MO. """
   space::Dict{Char,Any} = Dict{Char,Any}()
 end
 
@@ -132,7 +134,7 @@ function setup_space!(EC::ECInfo, norb, nelec, ms2, orbsym)
   SP = EC.space
   println("Number of orbitals: ", norb)
   SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec; ms2, orbsym)
-  SP[':'] = 1:norb
+  SP[':'] = SP['m'] = SP['M'] = 1:norb
   return
 end
 
diff --git a/src/options.jl b/src/options.jl
index 2ba5cd2..93818b7 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -76,6 +76,8 @@ Base.@kwdef mutable struct CcOptions
   shiftp::Float64 = 0.2
   """`⟨0.2⟩` level shift for triples. """
   shiftt::Float64 = 0.2
+  """`⟨false⟩` calculate properties. """
+  properties::Bool = false
   """`⟨1.e-3⟩` amplitude decomposition threshold. """
   ampsvdtol::Float64 = 1.e-3
   """`⟨true⟩` use kext for doubles residual. """
@@ -113,6 +115,12 @@ Base.@kwdef mutable struct CcOptions
   """`⟨"cc_amplitudes"⟩` main part of filename to save amplitudes.
       For example, the singles amplitudes are saved to `save*"_singles"` """
   save::String = "cc_amplitudes"
+  """`⟨"cc_multipliers"⟩` main part of filename for start Lagrange multipliers. 
+      For example, the singles Lagrange multipliers are read from `start_lm*"_singles"` """
+  start_lm::String = "cc_multipliers"
+  """`⟨"cc_multipliers"⟩` main part of filename to save Lagrange multipliers.
+      For example, the singles Lagrange multipliers are saved to `save_lm*"_singles"` """
+  save_lm::String = "cc_multipliers"
 end
 
 """

From 642de990275b388f1686a5e67d3a22ef37fe5144 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 22 Nov 2023 12:55:59 +0100
Subject: [PATCH 171/213] Fix moving equations.pdf

---
 docs/make.jl     |  4 +---
 test/runtests.jl | 10 ----------
 2 files changed, 1 insertion(+), 13 deletions(-)

diff --git a/docs/make.jl b/docs/make.jl
index a1f4b9a..4df2b4c 100644
--- a/docs/make.jl
+++ b/docs/make.jl
@@ -3,7 +3,7 @@ using Documenter, ElemCo
 
 DocMeta.setdocmeta!(ElemCo, :DocTestSetup, :(using ElemCo); recursive=true)
 
-cp("equations/equations.pdf","src/assets/equations.pdf", force=true)
+cp(joinpath(@__DIR__,"equations","equations.pdf"),joinpath(@__DIR__,"src","assets","equations.pdf"), force=true)
 
 makedocs(
   modules = [ElemCo],
@@ -44,8 +44,6 @@ makedocs(
   ],
   checkdocs=:exports)
 
-#cp("equations/equations.pdf","build/assets/equations.pdf")
-
 deploydocs(
     repo = "github.com/fkfest/ElemCo.jl-devel.git",
 )
diff --git a/test/runtests.jl b/test/runtests.jl
index f5a1207..7758c40 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -10,16 +10,6 @@ else
     println("Running only $ARGS")
 end
 
-#using LinearAlgebra
-#import ElemCo: ECdriver,@ECinit, @tryECinit, @opt
-#using ElemCo.Utils
-#using ElemCo.ECInfos
-#using ElemCo.ECMethods
-#using ElemCo.TensorTools
-#using ElemCo.FockFactory
-#using ElemCo.CoupledCluster
-#using ElemCo.FciDump
-
 @testset verbose = true "FCIDUMP Calculations" begin
 
 tests = ["h2o", "h2o_st1", "h2o_cation", "2d_cc"]

From 47721b00c46a565ce6bcfc23e23ab770468a9623 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 22 Nov 2023 13:10:28 +0100
Subject: [PATCH 172/213] Fix try2start_doubles function

---
 src/cctools.jl | 6 ++----
 1 file changed, 2 insertions(+), 4 deletions(-)

diff --git a/src/cctools.jl b/src/cctools.jl
index 4f3b97e..48c4d8d 100644
--- a/src/cctools.jl
+++ b/src/cctools.jl
@@ -396,18 +396,16 @@ end
 """
 function try2start_singles(EC::ECInfo; type="T")
   return try2start_amps(EC, "singles"; type)
-  return []
 end
 
 """
-    try2start_doubles(EC::ECInfo)
+    try2start_doubles(EC::ECInfo; type="T")
 
   Read doubles amplitudes (type="T") or Lagrange multipliers (type="LM")
   from file `EC.options.cc.start[_lm]*"_doubles"`.
 """
-function try2start_doubles(EC::ECInfo)
+function try2start_doubles(EC::ECInfo; type="T")
   return try2start_amps(EC, "doubles"; type)
-  return []
 end
 
 """

From 8e3ff2b1569987b874f84391701faa4ba697278e Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 24 Nov 2023 15:47:45 +0100
Subject: [PATCH 173/213] Add macro to freeze orbitals in current integrals

---
 docs/make.jl          |  1 +
 docs/src/dumptools.md | 24 ++++++++++++++++
 src/ElemCo.jl         | 26 ++++++++++++++++-
 src/dump.jl           | 65 +++++++++++++++++++++++++++++++++++++++++++
 src/dumptools.jl      | 59 +++++++++++++++++++++++++++++++++++++++
 src/ecinfos.jl        | 65 ++++++++++++++++++++++++++++---------------
 test/h2o_st1.jl       |  6 +++-
 7 files changed, 221 insertions(+), 25 deletions(-)
 create mode 100644 docs/src/dumptools.md
 create mode 100644 src/dumptools.jl

diff --git a/docs/make.jl b/docs/make.jl
index 4df2b4c..cd956fb 100644
--- a/docs/make.jl
+++ b/docs/make.jl
@@ -31,6 +31,7 @@ makedocs(
       "dftools.md",
       "diis.md",
       "dump.md",
+      "dumptools.md",
       "ecinfos.md",
       "ecmethod.md",
       "fockfactory.md",
diff --git a/docs/src/dumptools.md b/docs/src/dumptools.md
new file mode 100644
index 0000000..5ea8232
--- /dev/null
+++ b/docs/src/dumptools.md
@@ -0,0 +1,24 @@
+# Dump tools 
+
+```@meta
+CurrentModule = ElemCo.DumpTools
+```
+
+```@docs
+DumpTools
+```
+
+## Exported functions
+
+```@autodocs
+Modules = [DumpTools]
+Private = false
+Order = [:function]
+```
+
+## Internal functions
+```@autodocs
+Modules = [DumpTools]
+Public = false
+Order = [:function]
+```
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index a1673d3..34d31fb 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -19,6 +19,7 @@ include("tensortools.jl")
 include("diis.jl")
 include("orbtools.jl")
 include("fockfactory.jl")
+include("dumptools.jl")
 include("dftools.jl")
 include("decomptools.jl")
 include("cctools.jl")
@@ -49,6 +50,7 @@ using .CCTools
 using .CoupledCluster
 using .DFCoupledCluster
 using .FciDump
+using .DumpTools
 using .MSystem
 using .BOHF
 using .DFHF
@@ -60,7 +62,7 @@ export ECdriver
 export @mainname
 export @loadfile, @savefile, @copyfile
 export @ECinit, @tryECinit, @opt, @reset, @run
-export @transform_ints, @write_ints, @dfints 
+export @transform_ints, @write_ints, @dfints, @freeze_orbs
 export @dfhf, @dfuhf, @cc, @svdcc, @bohf, @bouhf
 
 """
@@ -451,6 +453,28 @@ macro write_ints(file="FCIDUMP", tol=-1.0)
   end
 end
 
+"""
+    @freeze_orbs(freeze_orbs)
+
+  Freeze orbitals in the integrals according to an array or range 
+  `freeze_orbs`.
+
+  # Examples
+```julia
+fcidump = "FCIDUMP"
+@freeze_orbs 1:5
+...
+@ECinit
+@freeze_orbs [1,2,20,21]
+```
+"""
+macro freeze_orbs(freeze_orbs)
+  return quote
+    $(esc(:@tryECinit))
+    freeze_orbs_in_dump($(esc(:EC)), $(esc(freeze_orbs)))
+  end
+end
+
 function run_mcscf()
   geometry="bohr
      O      0.000000000    0.000000000   -0.130186067
diff --git a/src/dump.jl b/src/dump.jl
index b6f0036..96dc7c5 100644
--- a/src/dump.jl
+++ b/src/dump.jl
@@ -15,6 +15,7 @@ using ..ElemCo.MNPY
 
 export FDump, fd_exists, read_fcidump, write_fcidump, transform_fcidump
 export headvar, integ1, integ2, uppertriangular, uppertriangular_range
+export reorder_orbs_int2, modify_header!
 
 # optional variables which won't be written if =0
 const FDUMP_OPTIONAL=["IUHF", "ST", "III"]
@@ -94,6 +95,27 @@ function FDump(norb, nelec; ms2=0, isym=1, orbsym=[],
   return fd
 end
 
+"""
+    modify_header!(fd::FDump, norb, nelec; ms2=-1, isym=-1, orbsym=[])
+
+  Modify header of FDump object
+"""
+function modify_header!(fd::FDump, norb, nelec; ms2=-1, isym=-1, orbsym=[])
+  fd.head["NORB"] = [norb]
+  fd.head["NELEC"] = [nelec]
+  if ms2 >= 0
+    fd.head["MS2"] = [ms2]
+  end
+  if isym >= 0
+    fd.head["ISYM"] = [isym]
+  end
+  if isempty(orbsym)
+    fd.head["ORBSYM"] = ones(Int,norb)
+  else
+    fd.head["ORBSYM"] = orbsym
+  end
+end
+
 """
     fd_exists(fd::FDump)
 
@@ -807,4 +829,47 @@ function transform_int1(int1::AbstractArray, Tl::AbstractArray,  Tr::AbstractArr
   return int1t
 end
 
+"""
+    reorder_orbs_int2(int2::AbstractArray, orbs)
+
+  Reorder orbitals in 2-e integrals according to `orbs`.
+
+  `orbs`can be a subset of orbitals or a permutation of orbitals.
+  Return `int2[orbs[p],orbs[q],orbs[r],orbs[s]]` or the triangular version.
+"""
+function reorder_orbs_int2(int2::AbstractArray, orbs)
+  norb = size(int2,1)
+  norbnew = length(orbs)
+  if orbs == 1:norb
+    return int2
+  end
+  if norbnew == 0
+    if ndims(int2) == 3
+      return zeros(0,0,0)
+    else
+      return zeros(0,0,0,0)
+    end
+  end
+  @assert maximum(orbs) <= norb && minimum(orbs) > 0 "Orbital index out of range"
+  if ndims(int2) == 3
+    # triangular
+    int2t = zeros(norbnew, norbnew, norbnew*(norbnew+1)÷2)
+    for s = 1:norbnew
+      for r = 1:s
+        ro = orbs[r]
+        so = orbs[s]
+        if ro <= so
+          int2t[:,:,uppertriangular(r,s)] = int2[orbs,orbs,uppertriangular(ro, so)]
+        else
+          int2t[:,:,uppertriangular(r,s)] = permutedims(int2[orbs,orbs,uppertriangular(so, ro)], [2,1])
+        end
+      end
+    end
+  else
+    int2t = zeros(length(orbs),length(orbs),length(orbs),length(orbs))
+    int2t = int2[orbs,orbs,orbs,orbs]
+  end
+  return int2t
+end
+
 end #module
diff --git a/src/dumptools.jl b/src/dumptools.jl
new file mode 100644
index 0000000..93a0f08
--- /dev/null
+++ b/src/dumptools.jl
@@ -0,0 +1,59 @@
+"""
+    DumpTools module
+
+  Tools for manipulating FCIDump files.
+"""
+module DumpTools
+
+using LinearAlgebra
+using ..ElemCo.FciDump
+using ..ElemCo.ECInfos
+using ..ElemCo.FockFactory
+
+export freeze_orbs_in_dump
+
+"""
+    freeze_orbs_in_dump(EC::ECInfo, freeze_orbs)
+
+  Freeze orbitals in FCIDump file `EC.fd` according to an array or range `freeze_orbs`.
+"""
+function freeze_orbs_in_dump(EC::ECInfo, freeze_orbs)
+  println("Freeze orbitals...")
+  setup_space_fd!(EC)
+  if EC.fd.uhf
+    full_fock_a = gen_fock(EC, :α) 
+    full_fock_b = gen_fock(EC, :β)
+  else
+    full_fock = gen_fock(EC)
+  end
+  space_save = save_space(EC)
+  SP = EC.space
+  freeze_occ = intersect(SP['o'], freeze_orbs)
+  freeze_virt = intersect(SP['v'], freeze_orbs)
+  ncore_orbs = freeze_nocc!(EC, freeze_occ)
+  nfrozvirt = freeze_nvirt!(EC, 0, freeze_virt)
+  nonfrozen = setdiff(SP[':'], freeze_occ, freeze_virt)
+  nelec = headvar(EC.fd, "NELEC") - 2*ncore_orbs
+  norbs = headvar(EC.fd, "NORB") - ncore_orbs - nfrozvirt
+  @assert length(nonfrozen) == norbs
+  if EC.fd.uhf
+    core_fock_a = full_fock_a - gen_fock(EC, :α) 
+    core_fock_b = full_fock_b - gen_fock(EC, :β)
+    EC.fd.int0 += sum(diag(EC.fd.int1a)[freeze_occ]) + sum(diag(EC.fd.int1b)[freeze_occ]) + 
+        0.5*(sum(diag(core_fock_a)[freeze_occ]) + sum(diag(core_fock_b)[freeze_occ]))
+
+    EC.fd.int1a = EC.fd.int1a[nonfrozen,nonfrozen] + core_fock_a[nonfrozen,nonfrozen]
+    EC.fd.int1b = EC.fd.int1b[nonfrozen,nonfrozen] + core_fock_b[nonfrozen,nonfrozen]
+    EC.fd.int2aa = reorder_orbs_int2(EC.fd.int2aa, nonfrozen)
+    EC.fd.int2bb = reorder_orbs_int2(EC.fd.int2bb, nonfrozen)
+    EC.fd.int2ab = reorder_orbs_int2(EC.fd.int2ab, nonfrozen)
+  else
+    core_fock = full_fock - gen_fock(EC)
+    EC.fd.int0 += 2*sum(diag(EC.fd.int1)[freeze_occ]) + sum(diag(core_fock)[freeze_occ]) 
+    EC.fd.int1 = EC.fd.int1[nonfrozen,nonfrozen] + core_fock[nonfrozen,nonfrozen]
+    EC.fd.int2 = reorder_orbs_int2(EC.fd.int2, nonfrozen)
+  end
+  modify_header!(EC.fd, norbs, nelec)
+end
+
+end #module
\ No newline at end of file
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index 829b01d..a342827 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -97,9 +97,11 @@ function setup_space_fd!(EC::ECInfo)
   ms2 = EC.options.wf.ms2
 
   norb = headvar(EC.fd, "NORB")
-  nelec = (nelec < 0) ? headvar(EC.fd, "NELEC") : nelec
+  nelec_from_fcidump = headvar(EC.fd, "NELEC")
+  nelec = (nelec < 0) ? nelec_from_fcidump : nelec
   nelec -= charge
-  ms2 = (ms2 < 0) ? headvar(EC.fd, "MS2") : ms2
+  ms2_default = (nelec == nelec_from_fcidump) ? headvar(EC.fd, "MS2") : mod(nelec,2)
+  ms2 = (ms2 < 0) ? ms2_default : ms2
   orbsym = convert(Vector{Int},headvar(EC.fd, "ORBSYM"))
   setup_space!(EC, norb, nelec, ms2, orbsym)
 end
@@ -120,6 +122,9 @@ function setup_space_ms!(EC::ECInfo)
   nelec -= charge
   ms2 = (ms2 < 0) ? mod(nelec,2) : ms2
   orbsym = ones(Int,norb)
+  println("Number of orbitals: ", norb)
+  println("Number of electrons: ", nelec)
+  println("Spin: ", ms2)
   setup_space!(EC, norb, nelec, ms2, orbsym)
 end
 
@@ -193,55 +198,69 @@ function len_spaces(EC::ECInfo, spaces::String)
 end
 
 """
-    freeze_core!(EC::ECInfo, core::Symbol, freeze_nocc::Int)
+    freeze_core!(EC::ECInfo, core::Symbol, freeze_nocc::Int, freeze_orbs=[])
 
-  Freeze `freeze_nocc` occupied orbitals. If `freeze_nocc` is negative: guess the number of core orbitals.
+  Freeze `freeze_nocc` occupied orbitals or orbitals on the `freeze_orbs` list. 
+  If `freeze_nocc` is negative and `freeze_orbs` is empty: guess the number of core orbitals.
 
   `core` as in [`MSystem.guess_ncore`](@ref).
 """
-function freeze_core!(EC::ECInfo, core::Symbol, freeze_nocc::Int)
-  if freeze_nocc < 0
-    freeze_nocc = guess_ncore(EC.ms, core)
+function freeze_core!(EC::ECInfo, core::Symbol, freeze_nocc::Int, freeze_orbs=[])
+  if freeze_nocc < 0 && isempty(freeze_orbs)
+    freeze_orbs = 1:guess_ncore(EC.ms, core)
+  elseif freeze_nocc >= 0 && isempty(freeze_orbs)
+    freeze_orbs = 1:freeze_nocc
+  elseif freeze_nocc >= 0 && !isempty(freeze_orbs)
+    error("Cannot specify both freeze_nocc and freeze_orbs in freeze_core!.")
   end
-  freeze_nocc!(EC, freeze_nocc)
-  return freeze_nocc
+  freeze_nocc!(EC, freeze_orbs)
+  return length(freeze_orbs)
 end
 
 """
-    freeze_nocc!(EC::ECInfo, nfreeze::Int)
+    freeze_nocc!(EC::ECInfo, freeze)
 
-  Freeze `nfreeze` occupied orbitals.
+  Freeze occupied orbitals from the `freeze` list.
 """
-function freeze_nocc!(EC::ECInfo, nfreeze::Int)
-  if nfreeze > n_occ_orbs(EC) || nfreeze > n_occb_orbs(EC) 
+function freeze_nocc!(EC::ECInfo, freeze)
+  nfreeze = length(freeze)
+  if nfreeze != length(intersect(EC.space['o'],freeze)) || nfreeze != length(intersect(EC.space['O'],freeze)) 
     error("Cannot freeze more occupied orbitals than there are.")
   end
-  if nfreeze <= 0
+  if isempty(freeze)
     return 0
   end
   println("Freezing ", nfreeze, " occupied orbitals")
   println()
-  EC.space['o'] = EC.space['o'][nfreeze+1:end]
-  EC.space['O'] = EC.space['O'][nfreeze+1:end]
+  setdiff!(EC.space['o'], freeze)
+  setdiff!(EC.space['O'], freeze)
   return nfreeze
 end
 
 """
-    freeze_nvirt!(EC::ECInfo, nfreeze::Int)
+    freeze_nvirt!(EC::ECInfo, nfreeze::Int, freeze_orbs=[])
 
-  Freeze `nfreeze` virtual orbitals.
+  Freeze `nfreeze` virtual orbitals or orbitals on the `freeze_orbs` list.
 """
-function freeze_nvirt!(EC::ECInfo, nfreeze::Int)
-  if nfreeze > n_virt_orbs(EC) || nfreeze > n_virtb_orbs(EC) 
+function freeze_nvirt!(EC::ECInfo, nfreeze::Int, freeze_orbs=[])
+  if nfreeze > 0 
+    if isempty(freeze_orbs)
+      freeze_orbs = 1:nfreeze
+    else
+      error("Cannot specify both nfreeze and freeze_orbs in freeze_nvirt!.")
+    end
+  end
+  nfreeze = length(freeze_orbs)
+  if nfreeze != length(intersect(EC.space['v'],freeze_orbs)) || nfreeze != length(intersect(EC.space['V'],freeze_orbs)) 
     error("Cannot freeze more virtual orbitals than there are.")
   end
-  if nfreeze <= 0
+  if isempty(freeze_orbs)
     return 0
   end
   println("Freezing ", nfreeze, " virtual orbitals")
   println()
-  EC.space['v'] = EC.space['v'][1:end-nfreeze]
-  EC.space['V'] = EC.space['V'][1:end-nfreeze]
+  setdiff!(EC.space['v'], freeze_orbs)
+  setdiff!(EC.space['V'], freeze_orbs)
   return nfreeze
 end
 
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index b0e9926..358cd9f 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -8,6 +8,7 @@ EMP2_test  =  -0.069545740864
 ECCSD_test =  -0.082041632192
 EDCSD_test =  -0.082498102641
 EBODCSD_test =  -0.0852347071335213
+EBODCSDfc_test =  -0.08583428759404194
 
 fcidump = joinpath(@__DIR__,"H2O_ST1.FCIDUMP")
 
@@ -29,5 +30,8 @@ EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")
 @test abs(EBOHF-EHF) < epsilon
 @test abs(EDCSD-EBODCSD_test) < epsilon
 
-
+@freeze_orbs [1]
+EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump="")
+@test abs(EBOHF-EHF) < epsilon
+@test abs(EDCSD-EBODCSDfc_test) < epsilon
 end

From 7f22dad4958c63e6d2d5d82518728777a0b2e952 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 6 Dec 2023 12:53:47 +0100
Subject: [PATCH 174/213] added nomp2 option

---
 src/ElemCo.jl | 27 +++++++++++++++------------
 1 file changed, 15 insertions(+), 12 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 34d31fb..c156bbd 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -563,8 +563,9 @@ end
   The occupied α orbitals are given by `occa::String` (default: "-").
   The occupied β orbitals are given by `occb::String` (default: "-").
   If `occb::String` is empty, the occupied β orbitals are the same as the occupied α orbitals (closed-shell case).
+  With nomp2=1 the MP2 calculation will be skipped and no MP2 amplitudes will be used as starting guess in a subsequent CC calculation.
 """
-function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
+function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-", nomp2=0)
   t1 = time_ns()
   method_names = split(methods)
   if occa != "-"
@@ -602,17 +603,19 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     end
     # at the moment we always calculate MP2 first
     # calculate MP2
-    if closed_shell_method
-      EMp2 = calc_MP2(EC)
-    else
-      EMp2 = calc_UMP2(EC)
-    end
-    println(add2name*"MP2 correlation energy: ",EMp2)
-    println(add2name*"MP2 total energy: ",EMp2+EHF)
-    t1 = print_time(EC,t1,"MP2",1)
-    flush(stdout)
-    if ecmethod.theory == "MP"
-      continue
+    if nomp2 != 1
+      if closed_shell_method
+        EMp2 = calc_MP2(EC)
+      else
+        EMp2 = calc_UMP2(EC)
+      end
+      println(add2name*"MP2 correlation energy: ",EMp2)
+      println(add2name*"MP2 total energy: ",EMp2+EHF)
+      t1 = print_time(EC,t1,"MP2",1)
+      flush(stdout)
+      if ecmethod.theory == "MP"
+        continue
+      end
     end
 
     if ecmethod.exclevel[4] != :none

From e9bef3a2641dc6040363904b2325dd5037680f3a Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 6 Dec 2023 13:08:08 +0100
Subject: [PATCH 175/213] set EMp2=0.0 in case of nomp2=1

---
 src/ElemCo.jl | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index c156bbd..1271005 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -616,6 +616,8 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-", no
       if ecmethod.theory == "MP"
         continue
       end
+    else
+      EMp2 = 0.0
     end
 
     if ecmethod.exclevel[4] != :none

From fafdfeed6e78fe165f157f966593dbda568be614 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <t.schraivogel@fkf.mpg.de>
Date: Wed, 6 Dec 2023 13:39:22 +0100
Subject: [PATCH 176/213] move nomp2 to CcOptions

---
 src/ElemCo.jl  | 5 ++---
 src/options.jl | 2 ++
 2 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 1271005..acf8300 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -563,9 +563,8 @@ end
   The occupied α orbitals are given by `occa::String` (default: "-").
   The occupied β orbitals are given by `occb::String` (default: "-").
   If `occb::String` is empty, the occupied β orbitals are the same as the occupied α orbitals (closed-shell case).
-  With nomp2=1 the MP2 calculation will be skipped and no MP2 amplitudes will be used as starting guess in a subsequent CC calculation.
 """
-function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-", nomp2=0)
+function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
   t1 = time_ns()
   method_names = split(methods)
   if occa != "-"
@@ -603,7 +602,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-", no
     end
     # at the moment we always calculate MP2 first
     # calculate MP2
-    if nomp2 != 1
+    if EC.options.cc.nomp2 != 1
       if closed_shell_method
         EMp2 = calc_MP2(EC)
       else
diff --git a/src/options.jl b/src/options.jl
index 93818b7..e2341cb 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -121,6 +121,8 @@ Base.@kwdef mutable struct CcOptions
   """`⟨"cc_multipliers"⟩` main part of filename to save Lagrange multipliers.
       For example, the singles Lagrange multipliers are saved to `save_lm*"_singles"` """
   save_lm::String = "cc_multipliers"
+  """`⟨0⟩` Don't use MP2 amplitudes as starting guess for the CC amplitudes """
+  nomp2::Int = 0
 end
 
 """

From 7e0a78ea1b1b5290f7a2fc3d70f5ff7bcc8264bf Mon Sep 17 00:00:00 2001
From: thoschr <44579943+thoschr@users.noreply.github.com>
Date: Fri, 8 Dec 2023 11:56:10 +0100
Subject: [PATCH 177/213] Capabilities (#90)

* Update README.md

---------

Co-authored-by: dnkats <d.kats@fkf.mpg.de>
---
 README.md | 24 ++++++++++++++++++++++++
 1 file changed, 24 insertions(+)

diff --git a/README.md b/README.md
index e613da5..405512b 100644
--- a/README.md
+++ b/README.md
@@ -3,6 +3,30 @@
 Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).
 The integrals are obtained from a FCIDUMP file or calculated using the `GaussianBasis` package.
 
+## Capabilities
+
+|          | Canonical          | DF               | Only closed-shell      |
+|:----------|:--------------------:|:------------------:|:-----------------------:|
+| RHF      |    :x:             |:heavy_check_mark:|:heavy_exclamation_mark:|
+| UHF      |    :x:             |:heavy_check_mark:|                        |
+| BO-HF    |:heavy_check_mark:  |                  |                        |
+| MCSCF    |   :x:              |:wrench:          |                        |
+| MP2      |:heavy_check_mark:  |                  |                        |
+| RCCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
+| UCCSD    | :heavy_check_mark: |                  |                        |
+|$\Lambda$-CCSD | :heavy_check_mark: |             |:heavy_exclamation_mark:|
+| CCSD(T)  | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
+| FR-CCSD  | :heavy_check_mark: |                  |                        |
+| 2D-CCSD  | :heavy_check_mark: |                  |                        |
+| RDCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
+| UDCSD    | :heavy_check_mark: |                  |                        |
+|$\Lambda$-DCSD | :heavy_check_mark: |             |:heavy_exclamation_mark:|
+| FR-DCSD  | :heavy_check_mark: |                  |                        |
+| 2D-DCSD  | :heavy_check_mark: |                  |                        |
+| SVD-DCSD | :heavy_check_mark: |:heavy_check_mark:|:heavy_exclamation_mark:|
+| SVD-DC-CCSDT|:heavy_check_mark:|:heavy_check_mark:|:heavy_exclamation_mark:|
+
+
 ## Getting started
 
 Requirements: julia (>1.8)

From 163a050c766853c135a6db072eacc010286aef6c Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 13 Dec 2023 12:37:58 +0100
Subject: [PATCH 178/213] Add \lambda-ccsd(t)

---
 README.md                    |   7 +-
 docs/equations/equations.pdf | Bin 161540 -> 177440 bytes
 docs/equations/equations.tex |  56 +++++++++
 src/ElemCo.jl                |  47 ++++----
 src/cc.jl                    | 222 ++++++++++++++++++++++++++++++-----
 src/cctools.jl               |  15 ++-
 src/ecmethods.jl             | 120 +++++++++++++++----
 src/utils.jl                 |  37 ++++++
 test/h2o.jl                  |   4 +
 9 files changed, 426 insertions(+), 82 deletions(-)

diff --git a/README.md b/README.md
index 405512b..6bf1366 100644
--- a/README.md
+++ b/README.md
@@ -1,4 +1,4 @@
-# ElemCo.jl <img style="float: right;" src="files/coil.png" height=74> <br/><br/>
+# ElemCo.jl <img align="right" src="files/coil.png" height=74> <br/><br/>
 
 Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).
 The integrals are obtained from a FCIDUMP file or calculated using the `GaussianBasis` package.
@@ -14,13 +14,14 @@ The integrals are obtained from a FCIDUMP file or calculated using the `Gaussian
 | MP2      |:heavy_check_mark:  |                  |                        |
 | RCCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
 | UCCSD    | :heavy_check_mark: |                  |                        |
-|$\Lambda$-CCSD | :heavy_check_mark: |             |:heavy_exclamation_mark:|
+|$\Lambda$CCSD | :heavy_check_mark: |              |:heavy_exclamation_mark:|
 | CCSD(T)  | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
+|$\Lambda$CCSD(T) | :heavy_check_mark: |           |:heavy_exclamation_mark:|
 | FR-CCSD  | :heavy_check_mark: |                  |                        |
 | 2D-CCSD  | :heavy_check_mark: |                  |                        |
 | RDCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
 | UDCSD    | :heavy_check_mark: |                  |                        |
-|$\Lambda$-DCSD | :heavy_check_mark: |             |:heavy_exclamation_mark:|
+|$\Lambda$DCSD | :heavy_check_mark: |              |:heavy_exclamation_mark:|
 | FR-DCSD  | :heavy_check_mark: |                  |                        |
 | 2D-DCSD  | :heavy_check_mark: |                  |                        |
 | SVD-DCSD | :heavy_check_mark: |:heavy_check_mark:|:heavy_exclamation_mark:|
diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
index d2e6236c1883e598485b6bacd2cc947100356e52..cc351c0b07c691d88c8b2f019c74a1655b4d9930 100644
GIT binary patch
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diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
index bc696b7..245b739 100644
--- a/docs/equations/equations.tex
+++ b/docs/equations/equations.tex
@@ -279,6 +279,62 @@ \section{Closed-shell CCSD/DSCD Lagrangian multipliers equations}
 \end{aligned}
 \end{equation}
 
+\section{Perturbative triples for closed-shell CCSD}
+The perturbative triples equations for CCSD are given by
+\begin{equation}
+\begin{aligned}
+E_{[T]} &= \sum_{i\le j\le k}p(i,j,k) K^{abc}_{ijk} X_{abc}^{ijk}\\
+p(i,j,k) &= \left[\begin{matrix}
+  2 & i\ne j\ne k\\
+  1 & i=j \oplus j=k\\
+  0 & i=j=k
+\end{matrix}\right.
+\end{aligned}
+\end{equation}
+$X_{abc}^{ijk}$ and $K^{abc}_{ijk}$ are calculated for the triangular set of indices $i\le j\le k$
+(with $k=1:n_{occ}$),
+\begin{equation}
+\begin{aligned}
+K^{abc}_{ijk} = K_{abc}^{ijk} &= v_{bc}^{dk} T^{ij}_{ad} + v_{ac}^{dk} T^{ij}_{db} + v_{cb}^{dj} T^{ik}_{ad} 
++ v_{ab}^{dj} T^{ik}_{dc} + v_{ca}^{di} T^{jk}_{bd} + v_{ba}^{di} T^{jk}_{dc} \\
+&- v_{lc}^{jk} T^{li}_{ba} - v_{lc}^{ik} T^{lj}_{ab} - v_{lb}^{kj} T^{li}_{ca} 
+- v_{lb}^{ij} T^{lk}_{ac} - v_{la}^{ki} T^{lj}_{cb} - v_{la}^{ji} T^{lk}_{bc} \\
+X_{abc}^{ijk} &= \frac{4K_{abc}^{ijk} - 2K_{acb}^{ijk} - 2K_{cba}^{ijk} - 2K_{bac}^{ijk} 
++ K_{cab}^{ijk} + K_{bca}^{ijk}}{\epsilon_i +\epsilon_j +\epsilon_k -\epsilon_a -\epsilon_b -\epsilon_c}
+\end{aligned}
+\end{equation}
+The (T) correction contains additionally the following terms,
+\begin{equation}
+\begin{aligned}
+\label{eq:Eccsd(t)}
+E_{(T)}=E_{[T]} + \sum_{i\le j\le k}p(i,j,k) \left[
+  v_{jk}^{bc} X_{abc}^{ijk} T_{i}^{\dagger a} + v_{ik}^{ac} X_{abc}^{ijk} T_{j}^{\dagger b}
++ v_{ij}^{ab} X_{abc}^{ijk} T_{k}^{\dagger c} \right.\\
+\left.
+  + T_{jk}^{\dagger bc} X_{abc}^{ijk} f_i^a + T_{ik}^{\dagger ac} X_{abc}^{ijk} f_j^b
++ T_{ij}^{\dagger ab} X_{abc}^{ijk} f_k^c \right].
+\end{aligned}
+\end{equation}
+
+In case of \textbf{$\mathbf{\Lambda}$CCSD(T)} $K^{abc}_{ijk}$ is different from $K_{abc}^{ijk}$ and is 
+calculated using the Lagrange multipliers,
+\begin{equation}
+\begin{aligned}
+K^{abc}_{ijk} &= v_{dk}^{bc} \bar\Lambda_{ij}^{ad} + v_{dk}^{ac} \bar\Lambda_{ij}^{db} + v_{dj}^{cb} \bar\Lambda_{ik}^{ad} 
++ v_{dj}^{ab} \bar\Lambda_{ik}^{dc} + v_{di}^{ca} \bar\Lambda_{jk}^{bd} + v_{di}^{ba} \bar\Lambda_{jk}^{dc} \\
+&- v_{jk}^{lc} \bar\Lambda_{li}^{ba} - v_{ik}^{lc} \bar\Lambda_{lj}^{ab} - v_{kj}^{lb} \bar\Lambda_{li}^{ca} 
+- v_{ij}^{lb} \bar\Lambda_{lk}^{ac} - v_{ki}^{la} \bar\Lambda_{lj}^{cb} - v_{ji}^{la} \bar\Lambda_{lk}^{bc},
+\end{aligned}
+\end{equation}
+where $\bar\Lambda_{ij}^{ab}$ are the covariant Lagrange multipliers,
+\begin{equation}
+\begin{aligned}
+\bar \Lambda_{ij}^{ab} &= \frac{2}{3}\Lambda_{ij}^{ab} + \frac{1}{3} \Lambda_{ij}^{ba}.
+\end{aligned}
+\end{equation}
+Additionally, the conjugate-transposed amplitudes in \eq{eq:Eccsd(t)} are replaced by the covariant 
+Lagrange multipliers $\bar\Lambda_{ij}^{ab}$ and $\bar \Lambda_i^a = \frac{1}{2} \Lambda_i^a$.
+
 \addcontentsline{toc}{chapter}{Bibliography}
 \bibliography{references.bib}
 \bibliographystyle{naturemag}
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index acf8300..5365c1a 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -385,7 +385,7 @@ macro bohf()
     if !fd_exists($(esc(:EC)).fd)
       error("No FCIDump found.")
     end
-    if is_closed_shell($(esc(:EC)))[1]
+    if is_closed_shell($(esc(:EC)))
       bohf($(esc(:EC)))
     else
       bouhf($(esc(:EC)))
@@ -497,12 +497,7 @@ end
 """
 function is_closed_shell(EC::ECInfo)
   SP = EC.space
-  closed_shell = (SP['o'] == SP['O'] && !EC.fd.uhf)
-  addname=""
-  if !closed_shell
-    addname = "U"
-  end
-  return closed_shell, addname
+  return (SP['o'] == SP['O'] && !EC.fd.uhf)
 end
 
 """ 
@@ -580,36 +575,38 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
   end
   setup_space_fd!(EC)
 
-  closed_shell, addname = is_closed_shell(EC)
+  closed_shell = is_closed_shell(EC)
 
   calc_fock_matrix(EC, closed_shell)
   EHF = calc_HF_energy(EC, closed_shell)
-  println(addname*"HF energy: ",EHF)
+  hfname = closed_shell ? "HF" : "UHF"
+  println("$hfname energy: ",EHF)
   flush(stdout)
 
-  SP = EC.space
   for mname in method_names
     println()
     println("Next method: ",mname)
     ecmethod = ECMethod(mname)
-    if ecmethod.unrestricted
-      add2name = "U"
+    if is_unrestricted(ecmethod)
       closed_shell_method = false
     else
-      add2name = addname
       closed_shell_method = closed_shell
-      ecmethod.unrestricted = !closed_shell
+      if !closed_shell_method
+        set_unrestricted!(ecmethod)
+      end
     end
     # at the moment we always calculate MP2 first
     # calculate MP2
     if EC.options.cc.nomp2 != 1
       if closed_shell_method
         EMp2 = calc_MP2(EC)
+        method0 = "MP2"
       else
         EMp2 = calc_UMP2(EC)
+        method0 = "UMP2"
       end
-      println(add2name*"MP2 correlation energy: ",EMp2)
-      println(add2name*"MP2 total energy: ",EMp2+EHF)
+      println("$method0 correlation energy: ",EMp2)
+      println("$method0 total energy: ",EMp2+EHF)
       t1 = print_time(EC,t1,"MP2",1)
       flush(stdout)
       if ecmethod.theory == "MP"
@@ -626,7 +623,9 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     ecmethod_save = ecmethod
     if ecmethod.exclevel[3] in [:full, :pertiter]
       ecmethod = ECMethod("CCSD")
-      ecmethod.unrestricted = ecmethod_save.unrestricted
+      if is_unrestricted(ecmethod_save)
+        set_unrestricted!(ecmethod)
+      end
     end
     ECC = calc_cc(EC, ecmethod)
 
@@ -634,10 +633,18 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     ecmethod = ecmethod_save # restore
 
     if closed_shell_method
+      if has_spec(ecmethod, "Λ")
+        calc_lm_cc(EC, ecmethod)
+      end
       if ecmethod.exclevel[3] != :none
-        do_full_t3 = (ecmethod.exclevel[3] == :full || ecmethod.exclevel[3] == :pertiter)
+        do_full_t3 = (ecmethod.exclevel[3] ∈ [:full, :pertiter])
         save_pert_t3 = do_full_t3 && EC.options.cc.calc_t3_for_decomposition
-        ET3, ET3b = calc_pertT(EC; save_t3 = save_pert_t3)
+        if has_spec(ecmethod, "Λ")
+          @assert !save_pert_t3 "Saving perturbative triples not implemented for ΛCCSD(T)"
+          ET3, ET3b = calc_ΛpertT(EC)
+        else
+          ET3, ET3b = calc_pertT(EC; save_t3 = save_pert_t3)
+        end
         println()
         println("$main_name[T] total energy: ",ECC+ET3b+EHF)
         println("$main_name(T) correlation energy: ",ECC+ET3)
@@ -654,7 +661,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     println()
     flush(stdout)
 
-    if ecmethod.theory[1:2] == "2D"
+    if has_spec(ecmethod, "2D")
       W = load(EC,"2d_ccsd_W")[1]
       @printf "%26s %16.12f \n" "$main_name singlet energy:" EHF+ECC+W
       @printf "%26s %16.12f \n" "$main_name triplet energy:" EHF+ECC-W
diff --git a/src/cc.jl b/src/cc.jl
index d325b86..211f956 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -58,7 +58,7 @@ using ..ElemCo.DFCoupledCluster
 using ..ElemCo.OrbTools
 using ..ElemCo.CCTools
 
-export calc_MP2, calc_UMP2, calc_cc, calc_pertT
+export calc_MP2, calc_UMP2, calc_cc, calc_pertT, calc_ΛpertT
 export calc_lm_cc
 
 include("cc_lagrange.jl")
@@ -1049,17 +1049,18 @@ end
 function calc_pertT(EC::ECInfo; save_t3=false)
   T1 = load(EC,"T_vo")
   T2 = load(EC,"T_vvoo")
-  # <ab|ck>
-  abck = ints2(EC,"vvvo")
-  # <ia|jk>
-  iajk = ints2(EC,"ovoo")
-  # <ij|ab>
-  ijab = ints2(EC,"oovv")
+  # ``v_{ij}^{ab}``, reordered to ``v^{ab}_{ij}``
+  vv_oo = permutedims(ints2(EC,"oovv"),[3,4,1,2])
+  # ``v_{ab}^{ck}``
+  vvvo = ints2(EC,"vvvo")
+  # ``v_{ia}^{jk}``
+  ovoo = ints2(EC,"ovoo")
   nocc = n_occ_orbs(EC)
   nvir = n_virt_orbs(EC)
   ϵo, ϵv = orbital_energies(EC)
   Enb3 = 0.0
   IntX = zeros(nvir,nocc)
+  IntY = zeros(nvir,nocc)
   if save_t3
     t3file, T3 = newmmap(EC,"T_vvvooo",Float64,(nvir,nvir,nvir,uppertriangular(nocc,nocc,nocc)))
   end
@@ -1074,20 +1075,36 @@ function calc_pertT(EC::ECInfo; save_t3=false)
           end 
           fac = 1.0
         end
+        T2ij = @view T2[:,:,i,j]
+        T2ik = @view T2[:,:,i,k]
+        T2jk = @view T2[:,:,j,k]
+        T2i = @view T2[:,:,:,i]
+        T2j = @view T2[:,:,:,j]
+        T2k = @view T2[:,:,:,k]
+        vvvk = @view vvvo[:,:,:,k]
+        vvvj = @view vvvo[:,:,:,j]
+        vvvi = @view vvvo[:,:,:,i]
+        ovjk = @view ovoo[:,:,j,k]
+        ovkj = @view ovoo[:,:,k,j]
+        ovik = @view ovoo[:,:,i,k]
+        ovki = @view ovoo[:,:,k,i]
+        ovij = @view ovoo[:,:,i,j]
+        ovji = @view ovoo[:,:,j,i]
         @tensoropt begin
-          Kijk[a,b,c] := T2[:,:,i,j][a,d] * abck[:,:,:,k][d,c,b]
-          Kijk[a,b,c] += T2[:,:,j,i][b,d] * abck[:,:,:,k][d,c,a]
-          Kijk[a,b,c] += T2[:,:,i,k][a,d] * abck[:,:,:,j][d,b,c]
-          Kijk[a,b,c] += T2[:,:,k,i][c,d] * abck[:,:,:,j][d,b,a]
-          Kijk[a,b,c] += T2[:,:,j,k][b,d] * abck[:,:,:,i][d,a,c]
-          Kijk[a,b,c] += T2[:,:,k,j][c,d] * abck[:,:,:,i][d,a,b]
-
-          Kijk[a,b,c] -= T2[:,:,:,i][b,a,l] * iajk[:,:,j,k][l,c]
-          Kijk[a,b,c] -= T2[:,:,:,j][a,b,l] * iajk[:,:,i,k][l,c]
-          Kijk[a,b,c] -= T2[:,:,:,i][c,a,l] * iajk[:,:,k,j][l,b]
-          Kijk[a,b,c] -= T2[:,:,:,k][a,c,l] * iajk[:,:,i,j][l,b]
-          Kijk[a,b,c] -= T2[:,:,:,j][c,b,l] * iajk[:,:,k,i][l,a]
-          Kijk[a,b,c] -= T2[:,:,:,k][b,c,l] * iajk[:,:,j,i][l,a]
+          # K_{abc}^{ijk} = v_{bc}^{dk} T^{ij}_{ad} + ...
+          Kijk[a,b,c] := T2ij[a,d] * vvvk[b,c,d]
+          Kijk[a,b,c] += T2ij[d,b] * vvvk[a,c,d]
+          Kijk[a,b,c] += T2ik[a,d] * vvvj[c,b,d]
+          Kijk[a,b,c] += T2ik[d,c] * vvvj[a,b,d]
+          Kijk[a,b,c] += T2jk[b,d] * vvvi[c,a,d]
+          Kijk[a,b,c] += T2jk[d,c] * vvvi[b,a,d]
+
+          Kijk[a,b,c] -= T2i[b,a,l] * ovjk[l,c]
+          Kijk[a,b,c] -= T2j[a,b,l] * ovik[l,c]
+          Kijk[a,b,c] -= T2i[c,a,l] * ovkj[l,b]
+          Kijk[a,b,c] -= T2k[a,c,l] * ovij[l,b]
+          Kijk[a,b,c] -= T2j[c,b,l] * ovki[l,a]
+          Kijk[a,b,c] -= T2k[b,c,l] * ovji[l,a]
         end
         if save_t3
           ijk = uppertriangular(i,j,k)
@@ -1104,12 +1121,18 @@ function calc_pertT(EC::ECInfo; save_t3=false)
         end
 
         @tensoropt Enb3 += fac * Kijk[a,b,c] * X[a,b,c]
-      
+        
+        vv_jk = @view vv_oo[:,:,j,k]
+        vv_ik = @view vv_oo[:,:,i,k]
+        vv_ij = @view vv_oo[:,:,i,j]
         # julia 1.9 r1: cannot use @tensoropt begin/end here, since 
         # IntX[:,j] overwrites IntX[:,i] if j == i
-        @tensoropt IntX[:,i][a] += fac * X[a,b,c] * ijab[j,k,:,:][b,c]
-        @tensoropt IntX[:,j][b] += fac * X[a,b,c] * ijab[i,k,:,:][a,c]
-        @tensoropt IntX[:,k][c] += fac * X[a,b,c] * ijab[i,j,:,:][a,b]
+        @tensoropt IntX[:,i][a] += fac * X[a,b,c] * vv_jk[b,c]
+        @tensoropt IntX[:,j][b] += fac * X[a,b,c] * vv_ik[a,c]
+        @tensoropt IntX[:,k][c] += fac * X[a,b,c] * vv_ij[a,b]
+        @tensoropt IntY[:,i][a] += fac * X[a,b,c] * T2jk[b,c]
+        @tensoropt IntY[:,j][b] += fac * X[a,b,c] * T2ik[a,c]
+        @tensoropt IntY[:,k][c] += fac * X[a,b,c] * T2ij[a,b]
       end 
     end
   end
@@ -1118,6 +1141,143 @@ function calc_pertT(EC::ECInfo; save_t3=false)
   end
   # singles contribution
   @tensoropt En3 = T1[a,i] * IntX[a,i]
+  # fock contribution
+  fov = load(EC,"f_mm")[EC.space['o'],EC.space['v']]
+  @tensoropt En3 += fov[i,a] * IntY[a,i]
+  En3 += Enb3
+  return En3, Enb3
+end
+
+"""
+    calc_ΛpertT(EC::ECInfo)
+
+  Calculate (T) correction for closed-shell ΛCCSD(T).
+
+  The amplitudes are stored in `T_vvoo` file, 
+  and the Lagrangian multipliers are stored in `U_vvoo` file.
+  Return ( (T) energy, [T] energy)
+"""
+function calc_ΛpertT(EC::ECInfo)
+  T1 = load(EC,"T_vo")
+  T2 = load(EC,"T_vvoo")
+  U1 = load(EC,"U_vo")
+  U2 = contra2covariant(load(EC,"U_vvoo"))
+  # ``v_{ij}^{ab}``, reordered to ``v^{ab}_{ij}``
+  vv_oo = permutedims(ints2(EC,"oovv"),[3,4,1,2])
+  # ``v_{ab}^{ck}``
+  vvvo = ints2(EC,"vvvo")
+  # ``v_{ia}^{jk}``
+  ovoo = ints2(EC,"ovoo")
+  # ``v_{ck}^{ab}``, reordered to ``v^{ab}_{ck}``
+  vv_vo = permutedims(ints2(EC,"vovv"),[3,4,1,2])
+  # ``v_{jk}^{ia}``, reordered to ``v^{ia}_{jk}``
+  ov_oo = permutedims(ints2(EC,"ooov"),[3,4,1,2])
+  nocc = n_occ_orbs(EC)
+  nvir = n_virt_orbs(EC)
+  ϵo, ϵv = orbital_energies(EC)
+  Enb3 = 0.0
+  IntX = zeros(nvir,nocc)
+  IntY = zeros(nvir,nocc)
+  for k = 1:nocc 
+    for j = 1:k
+      prefac = (j == k) ? 1.0 : 2.0
+      for i = 1:j
+        fac = prefac 
+        if i == j 
+          if j == k
+            continue
+          end 
+          fac = 1.0
+        end
+        T2ij = @view T2[:,:,i,j]
+        T2ik = @view T2[:,:,i,k]
+        T2jk = @view T2[:,:,j,k]
+        T2i = @view T2[:,:,:,i]
+        T2j = @view T2[:,:,:,j]
+        T2k = @view T2[:,:,:,k]
+        vvvk = @view vvvo[:,:,:,k]
+        vvvj = @view vvvo[:,:,:,j]
+        vvvi = @view vvvo[:,:,:,i]
+        ovjk = @view ovoo[:,:,j,k]
+        ovkj = @view ovoo[:,:,k,j]
+        ovik = @view ovoo[:,:,i,k]
+        ovki = @view ovoo[:,:,k,i]
+        ovij = @view ovoo[:,:,i,j]
+        ovji = @view ovoo[:,:,j,i]
+        @tensoropt begin
+          # K_{abc}^{ijk} = v_{bc}^{dk} T^{ij}_{ad} + ...
+          Kijk[a,b,c] := T2ij[a,d] * vvvk[b,c,d]
+          Kijk[a,b,c] += T2ij[d,b] * vvvk[a,c,d]
+          Kijk[a,b,c] += T2ik[a,d] * vvvj[c,b,d]
+          Kijk[a,b,c] += T2ik[d,c] * vvvj[a,b,d]
+          Kijk[a,b,c] += T2jk[b,d] * vvvi[c,a,d]
+          Kijk[a,b,c] += T2jk[d,c] * vvvi[b,a,d]
+
+          Kijk[a,b,c] -= T2i[b,a,l] * ovjk[l,c]
+          Kijk[a,b,c] -= T2j[a,b,l] * ovik[l,c]
+          Kijk[a,b,c] -= T2i[c,a,l] * ovkj[l,b]
+          Kijk[a,b,c] -= T2k[a,c,l] * ovij[l,b]
+          Kijk[a,b,c] -= T2j[c,b,l] * ovki[l,a]
+          Kijk[a,b,c] -= T2k[b,c,l] * ovji[l,a]
+        end
+        @tensoropt  X[a,b,c] := 4.0*Kijk[a,b,c] - 2.0*Kijk[a,c,b] - 2.0*Kijk[c,b,a] - 2.0*Kijk[b,a,c] + Kijk[c,a,b] + Kijk[b,c,a]
+        for abc ∈ CartesianIndices(X)
+          a,b,c = Tuple(abc)
+          X[abc] /= ϵo[i] + ϵo[j] + ϵo[k] - ϵv[a] - ϵv[b] - ϵv[c]
+        end
+
+        U2ij = @view U2[:,:,i,j]
+        U2ik = @view U2[:,:,i,k]
+        U2jk = @view U2[:,:,j,k]
+        U2i = @view U2[:,:,:,i]
+        U2j = @view U2[:,:,:,j]
+        U2k = @view U2[:,:,:,k]
+        vv_vk = @view vv_vo[:,:,:,k]
+        vv_vj = @view vv_vo[:,:,:,j]
+        vv_vi = @view vv_vo[:,:,:,i]
+        ov_jk = @view ov_oo[:,:,j,k]
+        ov_kj = @view ov_oo[:,:,k,j]
+        ov_ik = @view ov_oo[:,:,i,k]
+        ov_ki = @view ov_oo[:,:,k,i]
+        ov_ij = @view ov_oo[:,:,i,j]
+        ov_ji = @view ov_oo[:,:,j,i]
+        @tensoropt begin
+          # K_{abc}^{ijk} = v_{bc}^{dk} T^{ij}_{ad} + ...
+          Kijk[a,b,c] = U2ij[a,d] * vv_vk[b,c,d]
+          Kijk[a,b,c] += U2ij[d,b] * vv_vk[a,c,d]
+          Kijk[a,b,c] += U2ik[a,d] * vv_vj[c,b,d]
+          Kijk[a,b,c] += U2ik[d,c] * vv_vj[a,b,d]
+          Kijk[a,b,c] += U2jk[b,d] * vv_vi[c,a,d]
+          Kijk[a,b,c] += U2jk[d,c] * vv_vi[b,a,d]
+
+          Kijk[a,b,c] -= U2i[b,a,l] * ov_jk[l,c]
+          Kijk[a,b,c] -= U2j[a,b,l] * ov_ik[l,c]
+          Kijk[a,b,c] -= U2i[c,a,l] * ov_kj[l,b]
+          Kijk[a,b,c] -= U2k[a,c,l] * ov_ij[l,b]
+          Kijk[a,b,c] -= U2j[c,b,l] * ov_ki[l,a]
+          Kijk[a,b,c] -= U2k[b,c,l] * ov_ji[l,a]
+        end
+        @tensoropt Enb3 += fac * Kijk[a,b,c] * X[a,b,c]
+        
+        vv_jk = @view vv_oo[:,:,j,k]
+        vv_ik = @view vv_oo[:,:,i,k]
+        vv_ij = @view vv_oo[:,:,i,j]
+        # julia 1.9 r1: cannot use @tensoropt begin/end here, since 
+        # IntX[:,j] overwrites IntX[:,i] if j == i
+        @tensoropt IntX[:,i][a] += fac * X[a,b,c] * vv_jk[b,c]
+        @tensoropt IntX[:,j][b] += fac * X[a,b,c] * vv_ik[a,c]
+        @tensoropt IntX[:,k][c] += fac * X[a,b,c] * vv_ij[a,b]
+        @tensoropt IntY[:,i][a] += fac * X[a,b,c] * U2jk[b,c]
+        @tensoropt IntY[:,j][b] += fac * X[a,b,c] * U2ik[a,c]
+        @tensoropt IntY[:,k][c] += fac * X[a,b,c] * U2ij[a,b]
+      end 
+    end
+  end
+  # singles contribution
+  @tensoropt En3 = 0.5 * U1[a,i] * IntX[a,i]
+  # fock contribution
+  fov = load(EC,"f_mm")[EC.space['o'],EC.space['v']]
+  @tensoropt En3 += fov[i,a] * IntY[a,i]
   En3 += Enb3
   return En3, Enb3
 end
@@ -1749,13 +1909,13 @@ end
   Exact specification of the method is given by `method`.
 """
 function calc_cc(EC::ECInfo, method::ECMethod)
-  dc = (method.theory == "DC" || last(method.theory,2) == "DC")
-  tworef = method.theory[1:2] == "2D"
-  fixref = method.theory[1:2] == "FR"
+  dc = (method.theory == "DC")
+  tworef = has_spec(method, "2D")
+  fixref = has_spec(method, "FR")
   print_info(method_name(method))
   Amps, exc_ranges = starting_amplitudes(EC, method)
   singles, doubles, triples = exc_ranges[1:3]
-  if method.unrestricted
+  if is_unrestricted(method)
     @assert (length(singles) == 2) && (length(doubles) == 3) && (length(triples) == 4)
   else
     @assert (length(singles) == 1) && (length(doubles) == 1) && (length(triples) == 1)
@@ -1780,13 +1940,13 @@ function calc_cc(EC::ECInfo, method::ECMethod)
     NormR2 = calc_doubles_norm(Res[doubles]...)
     Eh = calc_hylleraas(EC, Amps..., Res...)
     update_doubles!(EC, Amps[doubles]..., Res[doubles]...)
-    if length(method.theory) > 2 && uppercase(method.theory[1:3]) == "FRS"
+    if has_spec(method, "FRS")
       morba, norbb, morbb, norba = active_orbitals(EC)
       Amps[T2αβ][norba,morbb,morba,norbb] = 1.0
-    elseif length(method.theory) > 2 && uppercase(method.theory[1:3]) == "FRT"
+    elseif has_spec(method, "FRT")
       morba, norbb, morbb, norba = active_orbitals(EC)
       Amps[T2αβ][norba,morbb,morba,norbb] = -1.0
-    elseif uppercase(method.theory[1:2]) == "2D"
+    elseif has_spec(method, "2D")
       morba, norbb, morbb, norba = active_orbitals(EC)
       # println("T1a all internal: ", T1a[norba,morba])
       # println("T1b all internal: ", T1b[morbb,norbb])
diff --git a/src/cctools.jl b/src/cctools.jl
index 48c4d8d..8bdfcbd 100644
--- a/src/cctools.jl
+++ b/src/cctools.jl
@@ -17,6 +17,7 @@ export calc_singles_norm, calc_doubles_norm, calc_contra_singles_norm, calc_cont
 export read_starting_guess4amplitudes, save_current_singles, save_current_doubles, starting_amplitudes
 export transform_amplitudes2lagrange_multipliers!
 export try2save_amps!, try2start_amps, try2save_singles!, try2save_doubles!, try2start_singles, try2start_doubles
+export contra2covariant
 
 """
     calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false)
@@ -497,7 +498,7 @@ function starting_amplitudes(EC::ECInfo, method::ECMethod)
   if highest_full_exc > 3
     error("starting_amplitudes only implemented upto triples")
   end
-  if method.unrestricted
+  if is_unrestricted(method)
     namps = sum([i + 1 for i in 1:highest_full_exc])
     exc_ranges = [1:2, 3:5, 6:9]
     spins = [(:α,), (:β,), (:α, :α), (:β, :β), (:α, :β), (:α, :α, :α), (:β, :β, :β), (:α, :α, :β), (:α, :β, :β)]
@@ -559,7 +560,7 @@ end
 """
 function add_singles2doubles!(T2, T1; make_contravariant=true)
   if length(T1) > 0
-    # @tensoropt T2[a,b,i,j] += T1[a,i] * T1[b,j]
+    @tensoropt T2[a,b,i,j] += T1[a,i] * T1[b,j]
   end
   if make_contravariant
     @tensoropt tT2[a,b,i,j] := T2[a,b,i,j] - T2[a,b,j,i]
@@ -568,4 +569,14 @@ function add_singles2doubles!(T2, T1; make_contravariant=true)
   end
 end
 
+"""
+    contra2covariant(T2)
+
+  Transform contravariant doubles amplitudes to covariant.
+"""
+function contra2covariant(T2)
+  @tensoropt U2[a,b,i,j] := (1/3) * (2*T2[a,b,i,j] + T2[b,a,i,j])
+  return U2
+end
+
 end # module
\ No newline at end of file
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index 62d3198..4642a74 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -1,12 +1,16 @@
 """ Specify methods available for electron-correlation calculations"""
 module ECMethods
 using DocStringExtensions
+using ..ElemCo.Utils
 
 export ECMethod, method_name, max_full_exc
+export has_spec, set_spec!, is_unrestricted, set_unrestricted!
 
 
 const ExcLevels = "SDTQP"
 
+const Specs4Methods = ["EOM-","2D-","FRS-","FRT-","Λ","U","R"]
+
 """
     ECMethod
 
@@ -19,6 +23,8 @@ mutable struct ECMethod
   unrestricted::Bool
   """theory level: `"MP"`, `"CC"`, `"DC"`."""
   theory::String
+  """specification of the methods, e.g., `"EOM"`, `"U"`, `"R"`, `"2D"`, `"FRS"`, `"FRT"`."""
+  specs::Vector{String}
   """ excitation level for each class (`exclevel[1]` for singles etc.).
       Possible values: `:none`, `:full`, `:pert`, `:pertiter`. """
   exclevel::Array{Symbol,1}
@@ -33,56 +39,44 @@ mutable struct ECMethod
     if isempty(mname)
       error("Empty method name!")
     end
+    Mname = uppercase(mname)
     unrestricted = false
     theory = ""
     exclevel = [:none for i in 1:length(ExcLevels)]
     pertlevel = 0
     ipos = 1
-    if uppercase(mname[ipos:ipos+2]) == "EOM"
+    # check for specs
+    specs, ipos = check_specs(Mname, ipos, Specs4Methods)
+    if "EOM" ∈ specs
       error("EOM methods not implemented!")
-      ipos += 3
-      if mname[ipos] == '-'
-        ipos += 1
-      end
-    end
-    if uppercase(mname[ipos:ipos+1]) == "2D"
-      theory = "2D-"
-      ipos += 3
-    elseif uppercase(mname[ipos:ipos+2]) == "FRS"
-      theory = "FRS-"
-      ipos += 4
-    elseif uppercase(mname[ipos:ipos+2]) == "FRT"
-      theory = "FRT-"
-      ipos += 4
     end
-    if uppercase(mname[ipos]) == 'U'
+    if 'U' ∈ specs
       unrestricted = true
-      ipos += 1
     end
     # if pure PT: all excitation levels are perturbative, otherwise only the highest
     pure_PT = false
-    if uppercase(mname[ipos:ipos+1]) == "CC"
+    if substr(Mname, ipos, 2) == "CC"
       theory *= "CC"
       ipos += 2
-    elseif uppercase(mname[ipos:ipos+1]) == "DC"
-      if length(mname)-ipos >= 4 && uppercase(mname[ipos:ipos+4]) == "DC-CC"
+    elseif substr(Mname, ipos, 2) == "DC"
+      if substr(Mname, ipos, 5) == "DC-CC"
         theory *= "DC-CC"
         ipos += 5
       else
         theory *= "DC"
         ipos += 2
       end
-    elseif uppercase(mname[ipos:ipos+1]) == "MP"
+    elseif substr(Mname, ipos, 2) == "MP"
       theory = "MP"
       ipos += 2
       pure_PT = true
     else
-      error("Theory not recognized in "*mname*": "*uppercase(mname[ipos:ipos+1]))
+      error("Theory not recognized in "*mname*": "*substr(Mname,ipos,2))
     end
     # loop over remaining letters to get excitation levels
     # currently case-insensitive, can change later...
     next_level = :full
-    for char in uppercase(mname[ipos:end])
+    for char in substr(Mname, ipos)
       if isnumeric(char)
         # perturbation theory
         level = parse(Int,char)
@@ -117,10 +111,81 @@ mutable struct ECMethod
         end
       end
     end
-    new(unrestricted,theory,exclevel,pertlevel)
+    new(unrestricted,theory,specs,exclevel,pertlevel)
+  end
+end
+
+"""
+    check_specs(mname::AbstractString, pos, specs::Vector)
+
+  Check if starting from position `pos`, `mname` contains any of `specs`
+  and return a list of the matching ones (without dashes for multiple-letter specs!) 
+  and the final position after specs.
+"""
+function check_specs(mname::AbstractString, pos, specs::Vector)
+  matches = []
+  for spec in specs
+    if length(mname)-pos+1 >= length(spec)
+      if substr(mname, pos, length(spec)) == spec
+        if length(spec) > 2 && last(spec) == '-'
+          push!(matches, substr(spec,1,length(spec)-1))
+        else
+          push!(matches, spec)
+        end
+        pos += length(spec)
+      end
+    end
+  end
+  return matches, pos
+end
+
+"""
+    has_spec(method::ECMethod, spec::AbstractString)
+
+  Return `true` if `method` has specification `spec`, e.g., `"EOM"`.
+"""
+function has_spec(method::ECMethod, spec::AbstractString)
+  return spec ∈ method.specs
+end
+
+"""
+    set_spec!(method::ECMethod, spec::AbstractString)
+
+  Set `method` to have specification `spec`, e.g., `"EOM"`.
+"""
+function set_spec!(method::ECMethod, spec::AbstractString)
+  if !has_spec(method, spec)
+    push!(method.specs, spec)
   end
 end
 
+"""
+    is_unrestricted(method::ECMethod)
+
+  Return `true` if `method` is unrestricted.
+"""
+function is_unrestricted(method::ECMethod)
+  return has_spec(method, "U")
+end
+
+"""
+    set_unrestricted!(method::ECMethod)
+
+  Set `method` to unrestricted.
+"""
+function set_unrestricted!(method::ECMethod)
+  set_spec!(method, "U")
+end
+
+"""
+    show(io::IO, method::ECMethod)
+
+  Print `method` to `io`.
+"""
+function Base.show(io::IO, method::ECMethod)
+  print(io, method_name(method))
+end
+
 """
     method_name(method::ECMethod, main::Bool = true)
 
@@ -130,8 +195,11 @@ end
 """
 function method_name(method::ECMethod, main::Bool = true)
   name = ""
-  if method.unrestricted
-    name *= "U"
+  for spec in method.specs
+    name *= spec
+    if length(spec) > 1
+      name *= "-"
+    end
   end
   name *= method.theory
   if method.theory == "MP"
diff --git a/src/utils.jl b/src/utils.jl
index 35cc381..64fce36 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -4,6 +4,7 @@ using Printf
 using ..ElemCo.AbstractEC
 
 export mainname, print_time, draw_line, draw_wiggly_line, print_info, draw_endline, kwarg_provided_in_macro
+export substr
 
 """
     mainname(file::String)
@@ -112,4 +113,40 @@ function kwarg_provided_in_macro(kwargs, key::Symbol)
   return false
 end
 
+"""
+    substr(string::AbstractString, start::Int, len::Int=-1)
+
+  Return substring of `string`  starting at `start` spanning `len` characters 
+  (including unicode).
+  If `len` is not given, the substring spans to the end of `string`.
+
+  Example:
+  ```julia
+  julia> substr("λabδcd", 2, 3)
+  "abδ"
+  ```
+"""
+function substr(string::AbstractString, start::Int, len::Int=-1)
+  tail = length(string)-start-len+1
+  if len < 0 || tail < 0
+    tail = 0
+  end
+  return chop(string, head=start-1, tail=tail)
+end
+
+"""
+    substr(string::AbstractString, range::UnitRange{Int})
+
+  Return substring of `string` defined by `range` (including unicode).
+
+  Example:
+  ```julia
+  julia> substr("λabδcd", 2:4)
+  "abδ"
+  ```
+"""
+function substr(string::AbstractString, range::UnitRange{Int})
+  return substr(string, range.start, range.stop-range.start+1)
+end
+
 end #module
diff --git a/test/h2o.jl b/test/h2o.jl
index adfe24c..2b8023c 100644
--- a/test/h2o.jl
+++ b/test/h2o.jl
@@ -6,6 +6,7 @@ epsilon    =   1.e-6
 EHF_test   = -75.6457645933
 EMP2_test  =  -0.287815830908
 ECCSD_T_test =  -0.329259440500
+EΛCCSD_T_test = -0.326915143863 
 EDCSD_test =  -0.328754956597
 EDC_CCSDT_useT3_test = -0.330054209137
 EDC_CCSDT_test = -0.33024914396392
@@ -18,6 +19,9 @@ EHF, EMP2, ECCSD, ET3 = ECdriver(EC, "ccsd(t)"; fcidump)
 @test abs(EMP2-EMP2_test) < epsilon
 @test abs(ECCSD+ET3-ECCSD_T_test) < epsilon
 
+EHF, EMP2, ECCSD, ET3 = @cc λccsd(t)
+@test abs(ECCSD+ET3-EΛCCSD_T_test) < epsilon
+
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 

From 900cbbeef874036aebd19e4623be2701e28961b2 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 13 Dec 2023 13:24:10 +0100
Subject: [PATCH 179/213] Change workflow documentation

---
 .github/workflows/documentation.yml | 23 ++++++++++++++++-------
 1 file changed, 16 insertions(+), 7 deletions(-)

diff --git a/.github/workflows/documentation.yml b/.github/workflows/documentation.yml
index 3d80598..3731fc2 100644
--- a/.github/workflows/documentation.yml
+++ b/.github/workflows/documentation.yml
@@ -13,15 +13,24 @@ jobs:
       contents: write
       statuses: write
     runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        julia-version: ['1.9']
+        julia-arch: [x64]
+        os: [ubuntu-latest]
+
     steps:
-      - uses: actions/checkout@v4
-      - uses: julia-actions/setup-julia@v1
+      - uses: actions/checkout@v3
+      - uses: julia-actions/setup-julia@latest
         with:
-          version: '1.9'
-      - name: Install dependencies
-        run: julia --project=docs/ -e 'using Pkg; Pkg.develop(PackageSpec(path=pwd())); Pkg.instantiate()'
-      - name: Build and deploy
+          version: ${{ matrix.julia-version }}
+          arch: ${{ matrix.julia-arch }}
+      #- name: Install dependencies
+        #run: julia --project=docs/ -e 'using Pkg; Pkg.develop(PackageSpec(path=pwd())); Pkg.instantiate()'
+      #- name: Build and deploy
+      - uses: julia-actions/julia-buildpkg@latest
+      - uses: julia-actions/julia-docdeploy@v1
         env:
           GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} # If authenticating with GitHub Actions token
           #DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} # If authenticating with SSH deploy key
-        run: julia --project=docs/ docs/make.jl
+        #run: julia --project=docs/ docs/make.jl

From f597f04b724f07b25789e6590226b09cb282bd94 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 13 Dec 2023 13:49:32 +0100
Subject: [PATCH 180/213] Update docs/Project.toml

---
 docs/Project.toml | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/docs/Project.toml b/docs/Project.toml
index 756352c..c6ff497 100644
--- a/docs/Project.toml
+++ b/docs/Project.toml
@@ -1,5 +1,7 @@
 [deps]
 Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4"
+ElemCo = "094d408e-8508-40f4-9646-a254980d91ac"
+MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2"
 
 [compat]
 Documenter = "1.1"

From 716448165f8de1fd644d7fe84b896b8cc5c0c08b Mon Sep 17 00:00:00 2001
From: dnkats <d.kats@fkf.mpg.de>
Date: Thu, 14 Dec 2023 08:14:58 +0100
Subject: [PATCH 181/213] Update README.md

---
 README.md | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/README.md b/README.md
index 6bf1366..49e40f4 100644
--- a/README.md
+++ b/README.md
@@ -14,14 +14,14 @@ The integrals are obtained from a FCIDUMP file or calculated using the `Gaussian
 | MP2      |:heavy_check_mark:  |                  |                        |
 | RCCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
 | UCCSD    | :heavy_check_mark: |                  |                        |
-|$\Lambda$CCSD | :heavy_check_mark: |              |:heavy_exclamation_mark:|
+| ΛCCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
 | CCSD(T)  | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
-|$\Lambda$CCSD(T) | :heavy_check_mark: |           |:heavy_exclamation_mark:|
+| ΛCCSD(T) | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
 | FR-CCSD  | :heavy_check_mark: |                  |                        |
 | 2D-CCSD  | :heavy_check_mark: |                  |                        |
 | RDCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
 | UDCSD    | :heavy_check_mark: |                  |                        |
-|$\Lambda$DCSD | :heavy_check_mark: |              |:heavy_exclamation_mark:|
+| ΛDCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
 | FR-DCSD  | :heavy_check_mark: |                  |                        |
 | 2D-DCSD  | :heavy_check_mark: |                  |                        |
 | SVD-DCSD | :heavy_check_mark: |:heavy_check_mark:|:heavy_exclamation_mark:|

From 21c8c0df30274cbab0386337f9eefbdfc7260125 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 15 Dec 2023 14:27:41 +0100
Subject: [PATCH 182/213] Add uccsd/udcsd equations

---
 docs/equations/equations.pdf | Bin 177440 -> 184934 bytes
 docs/equations/equations.tex | 133 +++++++++++++++++++++++++++++++++--
 2 files changed, 126 insertions(+), 7 deletions(-)

diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
index cc351c0b07c691d88c8b2f019c74a1655b4d9930..0f84e83662e9292e4f3e21cdf1f063e8fa3f652d 100644
GIT binary patch
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diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
index 245b739..a03d340 100644
--- a/docs/equations/equations.tex
+++ b/docs/equations/equations.tex
@@ -25,6 +25,10 @@
 \newcommand{\mat}{\mathbf}
 \newcommand{\eq}[1]{Eq.~(\ref{#1})}
 \newcommand{\eqs}[2]{Eqs.~(\ref{#1},~\ref{#2})}
+\newcommand{\sect}[1]{Sec.~\ref{#1}}
+\newcommand{\spa}[1]{{#1}}
+\newcommand{\spb}[1]{\bar{#1}}
+\newcommand{\half}{\frac{1}{2}}
 \newcommand{\ElemCojl}{\textsf{ElemCo.jl} }
 % Define \lt and \gt for `less than' and `greater than'
 \mathchardef\lt="313C \mathchardef\gt="313E
@@ -46,8 +50,11 @@ \section{Notation}
 
 We use the following notation throughout the document.
 
-The virtual orbitals are denoted by $a,b,c,\ldots$ and the occupied orbitals by $i,j,k,\ldots$. 
+The virtual orbitals are denoted by $a,b,c,\ldots$, the occupied orbitals by $i,j,k,\ldots$,
+the active (open-shell) orbitals by $t,u,v,\ldots$,
+and the general orbital indices are denoted by $p,q,r,s$.
 The Einstein summation convention is used for repeated indices (repeated lower and upper indices are summed over).
+The $\alpha$ and $\beta$ spin orbitals are denoted by $\spa{p}$ and $\spb{p}$.
 
 The integrals are \textbf{not antisymmetrized} and denoted by $v_{pq}^{rs}$, where $p,q,r,s$ are indices of orbitals,
 and the lower indices correspond to the creation and the upper indices to the annihilation operators in the Hamiltonian,
@@ -57,8 +64,16 @@ \section{Notation}
 \end{equation}
 i.e., $f_p^q = <p|\op f|q>$ and $v_{pq}^{rs} = <pq|rs>$.
 
+Symmetrization operators:
+\begin{equation}
+\begin{aligned}
+\mathcal{P}(ai;bj) X^{ij}_{ab} &= X^{ij}_{ab} + X^{ji}_{ba}\\
+\bar{\mathcal{P}}(ai;bj) &= \mathcal{P}(ai;bj) - \mathcal{P}(bi;aj)\\
+\end{aligned}
+\end{equation}
+
 \chapter{CCSD and DCSD amplitude and $\Lambda$ equations}
-\section{Closed-shell CCSD/DCSD Lagrangian}
+\section{Closed-shell CCSD/DCSD Lagrangian} \label{sec:cs-ccsd}
 The singles-dressed factorization of the closed-shell CCSD and DCSD amplitude equations 
 roughly follows the factorization from Ref.~\cite{katsSparse2013}. 
 The closed-shell CCSD and DCSD Lagrangian is given by
@@ -102,7 +117,7 @@ \section{Closed-shell CCSD/DCSD Lagrangian}
 \begin{aligned}
 \mathcal{L} &= v_{kl}^{cd} \tilde T^{kl}_{cd} + \left(\hat f_k^c + f_k^c\right) T^k_c
 + Λ_{ij}^{ab} \left(\hat v_{kl}^{ij} \red{+ v_{kl}^{cd} T^{ij}_{cd}}\right) T^{kl}_{ab}
-+ Λ_{ij}^{ab} R^{ij}_{pq} δ_a^p δ_b^q\\ 
++ Λ_{ij}^{ab} K^{ij}_{pq} δ_a^p δ_b^q\\ 
 &\red{+Λ_{ij}^{ab} v_{kl}^{cd}T^{kj}_{ad}T^{il}_{cb}}\\
 &+ Λ_{ij}^{ab} \mathcal{P}(ai;bj)\left\{\left(\hat f_a^c - \red{2\times}\frac{1}{2}v_{kl}^{cd} \tilde T^{kl}_{ad}\right)T^{ij}_{cb}
 - \left(\hat f_k^i + \red{2\times}\frac{1}{2}v_{kl}^{cd}\tilde T^{il}_{cd}\right)T^{kj}_{ab} \right.\\
@@ -110,9 +125,9 @@ \section{Closed-shell CCSD/DCSD Lagrangian}
 + \frac{1}{2} v_{kl}^{cd}\tilde T^{ik}_{ac}\right)\tilde T^{lj}_{db}
 - \hat v_{ka}^{ic} T^{kj}_{cb} -\hat v_{kb}^{ic} T^{kj}_{ac}
 \red{-v_{kl}^{cd}T^{ki}_{da}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)}\\
-&\left.- R^{ij}_{pq} \left(δ_k^p δ_b^q - \frac{1}{2} δ_k^p δ_l^q T^l_b\right) T^k_a \right\}
-+Λ_i^a R^{ij}_{pq}\left( 2δ_a^p δ_j^q - δ_j^p δ_a^q \right)\\
-&-Λ_i^a T^k_a R^{ij}_{pq}\left( 2δ_k^p δ_j^q - δ_j^p δ_k^q \right)
+&\left.- K^{ij}_{pq} \left(δ_k^p δ_b^q - \frac{1}{2} δ_k^p δ_l^q T^l_b\right) T^k_a \right\}
++Λ_i^a K^{ij}_{pq}\left( 2δ_a^p δ_j^q - δ_j^p δ_a^q \right)\\
+&-Λ_i^a T^k_a K^{ij}_{pq}\left( 2δ_k^p δ_j^q - δ_j^p δ_k^q \right)
 +Λ_i^a \hat h_a^i + Λ_i^a \hat f_j^b \tilde T^{ij}_{ab} 
 - Λ_i^a \hat v_{jk}^{ic} \tilde T^{kj}_{ca},
 \end{aligned}
@@ -120,7 +135,7 @@ \section{Closed-shell CCSD/DCSD Lagrangian}
 where
 \begin{equation}
 \begin{aligned}
-R^{ij}_{pq} = v_{pq}^{rs} \left(\left(T^{ij}_{ab}+T^i_a T^j_b\right)δ_r^a δ_s^b 
+K^{ij}_{pq} = v_{pq}^{rs} \left(\left(T^{ij}_{ab}+T^i_a T^j_b\right)δ_r^a δ_s^b 
 +δ_r^i T^j_b δ_s^b + T^i_a δ_r^a δ_s^j + δ_r^i δ_s^j \right)
 \end{aligned}
 \end{equation}
@@ -335,6 +350,110 @@ \section{Perturbative triples for closed-shell CCSD}
 Additionally, the conjugate-transposed amplitudes in \eq{eq:Eccsd(t)} are replaced by the covariant 
 Lagrange multipliers $\bar\Lambda_{ij}^{ab}$ and $\bar \Lambda_i^a = \frac{1}{2} \Lambda_i^a$.
 
+\section{Open-shell CCSD/DSCD Lagrangian}
+The factorization of the open-shell CCSD/DCSD amplitude equations roughly follows
+the factorization of the closed-shell equations, \sect{sec:cs-ccsd}. 
+The open-shell CCSD and DCSD Lagrangian -- i.e., spin dependent -- is given by
+\begin{equation}
+\begin{aligned}
+\mathcal{L} &= \mathcal{L}_{\alpha} + \mathcal{L}_{\beta} + \mathcal{L}_{\alpha\beta}
+\end{aligned}
+\end{equation}
+
+\begin{equation}
+\begin{aligned}
+\mathcal{L}_{\alpha} &= 
+\half \left[v_{\spa{k}\spa{l}}^{\spa{c}\spa{d}} T^{\spa{k}\spa{l}}_{\spa{c}\spa{d}} + 
+\left(\hat f_{\spa{k}}^{\spa{c}} + f_{\spa{k}}^{\spa{c}}\right) T^{\spa{k}}_{\spa{c}} \right] 
++ Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} \left(\hat v_{\spa{k}\spa{l}}^{\spa{i}\spa{j}} 
+\red{+ \half v_{\spa{k}\spa{l}}^{\spa{c}\spa{d}} T^{\spa{i}\spa{j}}_{\spa{c}\spa{d}}}\right) 
+T^{\spa{k}\spa{l}}_{\spa{a}\spa{b}}
++ Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} K^{\spa{i}\spa{j}}_{\spa{p}\spa{q}} 
+δ_{\spa{a}}^{\spa{p}} δ_{\spa{b}}^{\spa{q}}\\ 
+&+ Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} \mathcal{P}(\spa{a}\spa{i};\spa{b}\spa{j})\left\{
+  \hat x_{\spa{a}}^{\spa{c}} T^{\spa{i}\spa{j}}_{\spa{c}\spa{b}}
+- \hat x_{\spa{k}}^{\spa{i}} T^{\spa{k}\spa{j}}_{\spa{a}\spa{b}} 
+- K^{\spa{i}\spa{j}}_{\spa{p}\spa{q}} 
+\left(δ_{\spa{k}}^{\spa{p}} δ_{\spa{b}}^{\spa{q}} - 
+\frac{1}{2} δ_{\spa{k}}^{\spa{p}} δ_{\spa{l}}^{\spa{q}} T^{\spa{l}}_{\spa{b}}\right) T^{\spa{k}}_{\spa{a}} \right\}\\
+&+ Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} \bar{\mathcal{P}}(\spa{a}\spa{i};\spa{b}\spa{j})\left\{
+ \left(\hat v_{\spa{a}\spa{l}}^{\spa{i}\spa{d}} - \hat v_{\spa{a}\spa{l}}^{\spa{d}\spa{i}}
++ \bar x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}}\right)T^{\spa{l}\spa{j}}_{\spa{d}\spa{b}}
++ \left(\hat v_{\spa{a}\spb{l}}^{\spa{i}\spb{d}}
++ x_{\spa{a}\spb{l}}^{\spa{i}\spb{d}}\right)T^{\spa{j}\spb{l}}_{\spa{b}\spb{d}} \right\}\\
+&+Λ_{\spa{i}}^{\spa{a}} \left(K^{\spa{i}\spa{j}}_{\spa{p}\spa{q}}
+δ_{\spa{a}}^{\spa{p}} δ_{\spa{j}}^{\spa{q}}  
++K^{\spa{i}\spb{j}}_{\spa{p}\spb{q}} δ_{\spa{a}}^{\spa{p}} δ_{\spb{j}}^{\spb{q}}\right)
+-Λ_{\spa{i}}^{\spa{a}} T^{\spa{k}}_{\spa{a}} \left(
+  K^{\spa{i}\spa{j}}_{\spa{p}\spa{q}}δ_{\spa{k}}^{\spa{p}} δ_{\spa{j}}^{\spa{q}} 
+ +K^{\spa{i}\spb{j}}_{\spa{p}\spb{q}}δ_{\spa{k}}^{\spa{p}} δ_{\spb{j}}^{\spb{q}}\right) \\
+&+Λ_{\spa{i}}^{\spa{a}} \hat h_{\spa{a}}^{\spa{i}} 
++ Λ_{\spa{i}}^{\spa{a}} \hat f_{\spa{j}}^{\spa{b}} T^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} 
++ Λ_{\spa{i}}^{\spa{a}} \hat f_{\spb{j}}^{\spb{b}} T^{\spa{i}\spb{j}}_{\spa{a}\spb{b}} 
+- Λ_{\spa{i}}^{\spa{a}} \hat v_{\spa{j}\spa{k}}^{\spa{i}\spa{c}} T^{\spa{j}\spa{k}}_{\spa{a}\spa{c}}
+- Λ_{\spa{i}}^{\spa{a}} \hat v_{\spa{j}\spb{k}}^{\spa{i}\spb{c}} T^{\spa{j}\spb{k}}_{\spa{a}\spb{c}},
+\end{aligned}
+\end{equation}
+$\mathcal{L}_{\beta}$ is obtained from $\mathcal{L}_{\alpha}$ by flipping the spins.
+\begin{equation}
+\begin{aligned}
+\mathcal{L}_{\alpha\beta} &= 
+v_{\spa{k}\spb{l}}^{\spa{c}\spb{d}} T^{\spa{k}\spb{l}}_{\spa{c}\spb{d}}  
++ Λ_{\spa{i}\spb{j}}^{\spa{a}\spb{b}} \left(\hat v_{\spa{k}\spb{l}}^{\spa{i}\spb{j}} 
+\red{+ v_{\spa{k}\spb{l}}^{\spa{c}\spb{d}} T^{\spa{i}\spb{j}}_{\spa{c}\spb{d}}}\right) 
+T^{\spa{k}\spb{l}}_{\spa{a}\spb{b}}
++ Λ_{\spa{i}\spb{j}}^{\spa{a}\spb{b}} K^{\spa{i}\spb{j}}_{\spa{p}\spb{q}} 
+δ_{\spa{a}}^{\spa{p}} δ_{\spb{b}}^{\spb{q}}\\ 
+&+ Λ_{\spa{i}\spb{j}}^{\spa{a}\spb{b}}\left\{ 
+  \hat x_{\spa{a}}^{\spa{c}} T^{\spa{i}\spb{j}}_{\spa{c}\spb{b}}
+ +\hat x_{\spb{b}}^{\spb{d}} T^{\spa{i}\spb{j}}_{\spa{a}\spb{d}}
+- \hat x_{\spa{k}}^{\spa{i}} T^{\spa{k}\spa{j}}_{\spa{a}\spa{b}} 
+- \hat x_{\spb{l}}^{\spb{j}} T^{\spa{i}\spb{l}}_{\spa{a}\spb{b}} \right.\\
+&+ \left(\hat v_{\spa{a}\spa{l}}^{\spa{i}\spa{d}} - \hat v_{\spa{a}\spa{l}}^{\spa{d}\spa{i}}
++ x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}}+\bar x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}}\right)T^{\spa{l}\spb{j}}_{\spa{d}\spb{b}}
++ \left(\hat v_{\spb{b}\spb{l}}^{\spb{j}\spb{d}} - \hat v_{\spb{b}\spb{l}}^{\spb{d}\spb{j}}
++ 2 x_{\spb{b}\spb{l}}^{\spb{j}\spb{d}}\right)T^{\spa{i}\spb{l}}_{\spa{a}\spb{d}}\\
+&+ \left(\hat v_{\spa{a}\spb{l}}^{\spa{i}\spb{d}} 
++ v_{\spa{k}\spb{l}}^{\spa{c}\spb{d}} T^{\spa{i}\spa{k}}_{\spa{a}\spa{c}}\right)T^{\spb{l}\spb{j}}_{\spb{d}\spb{b}}
++ \hat v_{\spa{l}\spb{b}}^{\spa{d}\spb{j}} T^{\spa{i}\spa{l}}_{\spa{a}\spa{d}}
+-\hat v_{\spa{a}\spb{k}}^{\spa{c}\spb{j}} T^{\spa{i}\spb{k}}_{\spa{c}\spb{b}}
+-\left(\hat v_{\spa{k}\spb{b}}^{\spa{i}\spb{d}} \red{-v_{\spa{k}\spb{l}}^{\spa{c}\spb{d}}T^{\spa{i}\spb{l}}_{\spa{c}\spb{b}}} \right) T^{\spa{k}\spb{j}}_{\spa{a}\spb{d}}\\
+&\left.- K^{\spa{i}\spb{j}}_{\spa{p}\spb{q}} 
+\left( T^{\spa{k}}_{\spa{a}} δ_{\spa{k}}^{\spa{p}} δ_{\spb{b}}^{\spb{q}}
++ T^{\spb{l}}_{\spb{b}} δ_{\spa{a}}^{\spa{q}} δ_{\spb{l}}^{\spb{q}} - 
+δ_{\spa{k}}^{\spa{p}} δ_{\spb{l}}^{\spb{q}} T^{\spa{k}}_{\spa{a}} T^{\spb{l}}_{\spb{b}}\right) \right\}\\
+\end{aligned}
+\end{equation}
+
+\begin{equation}
+\begin{aligned}
+K^{\spa{i}\spa{j}}_{\spa{p}\spa{q}} &= v_{\spa{p}\spa{q}}^{\spa{r}\spa{s}} D^{\spa{i}\spa{j}}_{\spa{r}\spa{s}} \qquad\qquad
+K^{\spa{i}\spb{j}}_{\spa{p}\spb{q}} = v_{\spa{p}\spb{q}}^{\spa{r}\spb{s}} D^{\spa{i}\spb{j}}_{\spa{r}\spb{s}}\\
+D^{\spa{i}\spa{j}}_{\spa{r}\spa{s}} &= \left(T^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} + 
+T^{\spa{i}}_{\spa{a}} T^{\spa{j}}_{\spa{b}} - T^{\spa{i}}_{\spa{b}} T^{\spa{j}}_{\spa{a}}\right)δ_{\spa{r}}^{\spa{a}} δ_{\spa{s}}^{\spa{b}}
++\bar{\mathcal{P}}(\spa{i}\spa{r};\spa{j}\spa{s}) δ_{\spa{r}}^{\spa{i}} T^{\spa{j}}_{\spa{b}} δ_{\spa{s}}^{\spa{b}}  
++δ_{\spa{r}}^{\spa{i}} δ_{\spa{s}}^{\spa{j}} - δ_{\spa{s}}^{\spa{i}} δ_{\spa{r}}^{\spa{j}} \\
+D^{\spa{i}\spb{j}}_{\spa{r}\spb{s}} &= \left(T^{\spa{i}\spb{j}}_{\spa{a}\spb{b}} + 
+T^{\spa{i}}_{\spa{a}} T^{\spb{j}}_{\spb{b}} \right)δ_{\spa{r}}^{\spa{a}} δ_{\spb{s}}^{\spb{b}}
++ δ_{\spa{r}}^{\spa{i}} T^{\spb{j}}_{\spb{b}} δ_{\spb{s}}^{\spb{b}} 
++ T^{\spa{i}}_{\spa{a}} δ_{\spa{s}}^{\spa{a}} δ_{\spb{s}}^{\spb{j}} 
++δ_{\spa{r}}^{\spa{i}} δ_{\spb{s}}^{\spb{j}} \\
+x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}} &= \half T^{\spa{i}\spa{k}}_{\spa{a}\spa{c}} 
+\left(v_{\spa{k}\spa{l}}^{\spa{c}\spa{d}}\red{-v_{\spa{k}\spa{l}}^{\spa{d}\spa{c}}}\right)\\
+\bar x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}} &= x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}} 
++ T^{\spa{i}\spb{k}}_{\spa{a}\spb{c}} v_{\spa{l}\spb{k}}^{\spa{d}\spb{c}}\\
+x_{\spa{a}\spb{l}}^{\spa{i}\spb{d}} &= \half T^{\spa{i}\spb{k}}_{\spa{a}\spb{c}} 
+\left(v_{\spb{k}\spb{l}}^{\spb{c}\spb{d}}\red{-v_{\spb{k}\spb{l}}^{\spb{d}\spb{c}}}\right)\\
+\hat x_{\spa{k}}^{\spa{i}} &= \hat f_{\spa{k}}^{\spa{i}} + 
+\red{2\times}\frac{1}{2}\left(v_{\spa{k}\spa{l}}^{\spa{c}\spa{d}} T^{\spa{i}\spa{l}}_{\spa{c}\spa{d}}
++v_{\spa{k}\spb{l}}^{\spa{c}\spb{d}} T^{\spa{i}\spb{l}}_{\spa{c}\spb{d}}\right)\\
+\hat x_{\spa{a}}^{\spa{c}} &= \hat f_{\spa{a}}^{\spa{c}} - 
+\red{2\times}\frac{1}{2}\left(v_{\spa{k}\spa{l}}^{\spa{c}\spa{d}} T^{\spa{k}\spa{l}}_{\spa{a}\spa{d}}
++v_{\spa{k}\spb{l}}^{\spa{c}\spb{d}} T^{\spa{k}\spb{l}}_{\spa{a}\spb{d}}\right)
+\\
+\end{aligned}
+\end{equation}
+
 \addcontentsline{toc}{chapter}{Bibliography}
 \bibliography{references.bib}
 \bibliographystyle{naturemag}

From 2f2415c4dd699980d4305d267c8ad427e625ce62 Mon Sep 17 00:00:00 2001
From: thoschr <44579943+thoschr@users.noreply.github.com>
Date: Mon, 18 Dec 2023 08:44:09 +0100
Subject: [PATCH 183/213] 2d equations (#93)

* WIP:2D-CCSD equations

* fixed some small errors, 1e-6 difference in energy. And completed documenting equations

* added pdf

* added my name

* changed permutation operator to be consistent with Daniel

* added pdf

* updated 2d-ccsd test

* changed P to A and S operators
---
 docs/equations/equations.pdf  | Bin 184934 -> 196639 bytes
 docs/equations/equations.tex  | 155 ++++++++++++++++++++++++++++------
 docs/equations/references.bib |  10 +++
 src/cc.jl                     |  24 +++---
 test/2d_cc.jl                 |   2 +-
 5 files changed, 155 insertions(+), 36 deletions(-)

diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
index 0f84e83662e9292e4f3e21cdf1f063e8fa3f652d..7f76bd25b8dcfe22ca8922b49d9e24944c271e83 100644
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diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
index a03d340..4bbf5ff 100644
--- a/docs/equations/equations.tex
+++ b/docs/equations/equations.tex
@@ -5,9 +5,12 @@
 \usepackage{amsfonts}
 \usepackage{color}
 \newcommand{\red}[1]{{\color{red} #1}}
+\newcommand{\blue}[1]{{\color{blue} #1}}
+\newcommand{\magenta}[1]{{\color{magenta} #1}}
 \usepackage[utf8]{inputenc}
 \usepackage{listings}
 \usepackage{hyperref}
+\usepackage{cancel}
 \hypersetup{
     bookmarks=true,         % show bookmarks bar?
     unicode=false,          % non-Latin characters in Acrobat’s bookmarks
@@ -22,6 +25,10 @@
 \DeclareUnicodeCharacter{039B}{\Lambda}
 \DeclareUnicodeCharacter{03B4}{\delta}
 \newcommand{\op}{\hat}
+\newcommand{\sop}[1]{{\cal S}\left(#1\right)}
+\newcommand{\Sop}[2]{{\cal S}\left(#1,#2\right)}
+\newcommand{\asop}[1]{{\cal A}\left(#1\right)}
+\newcommand{\ASop}[2]{{\cal A}\left(#1;#2\right)}
 \newcommand{\mat}{\mathbf}
 \newcommand{\eq}[1]{Eq.~(\ref{#1})}
 \newcommand{\eqs}[2]{Eqs.~(\ref{#1},~\ref{#2})}
@@ -37,7 +44,7 @@
 
 \begin{document}
 \title{Equations and derivations for \ElemCojl}
-\author{Daniel Kats}
+\author{Thomas Schraivogel and Daniel Kats}
 \maketitle
 \tableofcontents
 \chapter{Introduction}
@@ -67,8 +74,16 @@ \section{Notation}
 Symmetrization operators:
 \begin{equation}
 \begin{aligned}
-\mathcal{P}(ai;bj) X^{ij}_{ab} &= X^{ij}_{ab} + X^{ji}_{ba}\\
-\bar{\mathcal{P}}(ai;bj) &= \mathcal{P}(ai;bj) - \mathcal{P}(bi;aj)\\
+\sop{ab} X^{ij}_{ab} &= X^{ij}_{ab} + X^{ij}_{ba}\\
+\Sop{ab}{ij} X^{ij}_{ab} &= X^{ij}_{ab} + X^{ji}_{ba}\\
+\end{aligned}
+\end{equation}
+
+Antisymmetrization operators:
+\begin{equation}
+\begin{aligned}
+\asop{ab} X^{ij}_{ab} &= X^{ij}_{ab} - X^{ij}_{ba}\\
+\ASop{ab}{ij} X^{ij}_{ab} &= X^{ij}_{ab} - X^{ji}_{ab} - X^{ij}_{ba} + X^{ji}_{ba}\\
 \end{aligned}
 \end{equation}
 
@@ -85,7 +100,7 @@ \section{Closed-shell CCSD/DCSD Lagrangian} \label{sec:cs-ccsd}
 + Λ_{ij}^{ab} \left(\hat v_{kl}^{ij} \red{+ v_{kl}^{cd} T^{ij}_{cd}}\right) T^{kl}_{ab}
 + Λ_{ij}^{ab} \hat v_{ab}^{cd} T^{ij}_{cd} \\
 &\red{+Λ_{ij}^{ab} v_{kl}^{cd}T^{kj}_{ad}T^{il}_{cb}}\\
-&+ Λ_{ij}^{ab} \mathcal{P}(ai;bj)\left\{\left(\hat f_a^c - \red{2\times}\frac{1}{2} v_{kl}^{cd} \tilde T^{kl}_{ad}\right)T^{ij}_{cb}
+&+ Λ_{ij}^{ab} \Sop{ab}{ij}\left\{\left(\hat f_a^c - \red{2\times}\frac{1}{2} v_{kl}^{cd} \tilde T^{kl}_{ad}\right)T^{ij}_{cb}
 - \left(\hat f_k^i + \red{2\times}\frac{1}{2} v_{kl}^{cd}\tilde T^{il}_{cd}\right)T^{kj}_{ab} \right.\\
 &\left.+ \left(\hat v_{al}^{id}
 + \frac{1}{2} v_{kl}^{cd}\tilde T^{ik}_{ac}\right)\tilde T^{lj}_{db}
@@ -119,7 +134,7 @@ \section{Closed-shell CCSD/DCSD Lagrangian} \label{sec:cs-ccsd}
 + Λ_{ij}^{ab} \left(\hat v_{kl}^{ij} \red{+ v_{kl}^{cd} T^{ij}_{cd}}\right) T^{kl}_{ab}
 + Λ_{ij}^{ab} K^{ij}_{pq} δ_a^p δ_b^q\\ 
 &\red{+Λ_{ij}^{ab} v_{kl}^{cd}T^{kj}_{ad}T^{il}_{cb}}\\
-&+ Λ_{ij}^{ab} \mathcal{P}(ai;bj)\left\{\left(\hat f_a^c - \red{2\times}\frac{1}{2}v_{kl}^{cd} \tilde T^{kl}_{ad}\right)T^{ij}_{cb}
+&+ Λ_{ij}^{ab} \Sop{ab}{ij}\left\{\left(\hat f_a^c - \red{2\times}\frac{1}{2}v_{kl}^{cd} \tilde T^{kl}_{ad}\right)T^{ij}_{cb}
 - \left(\hat f_k^i + \red{2\times}\frac{1}{2}v_{kl}^{cd}\tilde T^{il}_{cd}\right)T^{kj}_{ab} \right.\\
 &+ \left(\hat v_{al}^{id}
 + \frac{1}{2} v_{kl}^{cd}\tilde T^{ik}_{ac}\right)\tilde T^{lj}_{db}
@@ -156,7 +171,7 @@ \section{Closed-shell CCSD/DSCD Lagrangian multipliers equations}
 - Λ_{ij}^{eb} \hat v_{mb}^{cd} T^{ij}_{cd} - Λ_{ij}^{ae} \hat v_{am}^{cd} T^{ij}_{cd}\\
 &- Λ_{ij}^{eb} \hat f_m^d T^{ij}_{db}- Λ_{ij}^{ae} \hat f_m^d T^{ij}_{ad}
 - Λ_{mj}^{ab} \hat f_k^e T^{kj}_{ab}- Λ_{im}^{ab} \hat f_k^e T^{ik}_{ab}\\
-&+ Λ_{ij}^{ab} \mathcal{P}(ai;bj)\left\{\left(2\hat v_{am}^{de} - \hat v_{am}^{ed}\right) T^{ij}_{db}
+&+ Λ_{ij}^{ab} \Sop{ab}{ij}\left\{\left(2\hat v_{am}^{de} - \hat v_{am}^{ed}\right) T^{ij}_{db}
 - \left(2\hat v_{km}^{ie} - \hat v_{km}^{ei}\right) T^{kj}_{ab}\right\}\\
 &- Λ_{ij}^{eb} \hat v_{ml}^{id}\tilde T^{lj}_{db} - Λ_{ij}^{ae} \hat v_{ml}^{jd}\tilde T^{il}_{ad}
 + Λ_{mj}^{ab} \hat v_{al}^{ed}\tilde T^{lj}_{db}
@@ -180,27 +195,27 @@ \section{Closed-shell CCSD/DSCD Lagrangian multipliers equations}
 
 \begin{equation}
 \begin{aligned}
-\frac{\partial \mathcal{L}}{\partial T^{mn}_{ef}}&= \frac{1}{2} \mathcal{P}(em;fn) \Big[
+\frac{\partial \mathcal{L}}{\partial T^{mn}_{ef}}&= \frac{1}{2} \Sop{ef}{mn} \Big[
   Λ_m^e \hat f_n^f
 \tilde v_{mn}^{ef}
 + Λ_{ij}^{ef} \left(\hat v_{mn}^{ij} \red{+ v_{mn}^{cd} T^{ij}_{cd}}\right) 
 \red{+ Λ_{mn}^{ab} v_{kl}^{ef} T^{kl}_{ab}} + Λ_{mn}^{ab} \hat v_{ab}^{ef} \\
 &\red{+Λ_{in}^{eb} v_{ml}^{cf}T^{il}_{cb}+Λ_{mj}^{af} v_{kn}^{ed}T^{kj}_{ad}}\\
-&+ Λ_{mn}^{af} \mathcal{P}(am;fn)\left(\hat f_a^e - \red{2\times}\frac{1}{2} v_{kl}^{ed} \tilde T^{kl}_{ad}\right)
-- Λ_{ij}^{eb} \mathcal{P}(ei;bj)\red{2\times}\frac{1}{2} \tilde v_{mn}^{cf} T^{ij}_{cb}\\
-&- Λ_{in}^{ef} \mathcal{P}(ei;fn)\left(\hat f_m^i + \red{2\times}\frac{1}{2} v_{ml}^{cd}\tilde T^{il}_{cd}\right)
-- Λ_{mj}^{ab} \mathcal{P}(am;bj) \red{2\times}\frac{1}{2} \tilde v_{kn}^{ef} T^{kj}_{ab}\\
-&+ 2Λ_{in}^{af} \mathcal{P}(ai;fn)\left(\hat v_{am}^{ie}
+&+ Λ_{mn}^{af} \Sop{af}{mn}\left(\hat f_a^e - \red{2\times}\frac{1}{2} v_{kl}^{ed} \tilde T^{kl}_{ad}\right)
+- Λ_{ij}^{eb} \Sop{eb}{ij}\red{2\times}\frac{1}{2} \tilde v_{mn}^{cf} T^{ij}_{cb}\\
+&- Λ_{in}^{ef} \Sop{ef}{in}\left(\hat f_m^i + \red{2\times}\frac{1}{2} v_{ml}^{cd}\tilde T^{il}_{cd}\right)
+- Λ_{mj}^{ab} \Sop{ab}{mj} \red{2\times}\frac{1}{2} \tilde v_{kn}^{ef} T^{kj}_{ab}\\
+&+ 2Λ_{in}^{af} \Sop{af}{in}\left(\hat v_{am}^{ie}
 + \frac{1}{2} v_{km}^{ce}\tilde T^{ik}_{ac}\right)
-- Λ_{im}^{af} \mathcal{P}(ai;fm)\left(\hat v_{an}^{ie}
+- Λ_{im}^{af} \Sop{af}{im}\left(\hat v_{an}^{ie}
 + \frac{1}{2} v_{kn}^{ce}\tilde T^{ik}_{ac}\right)\\
-&+ 2Λ_{mj}^{eb} \mathcal{P}(em;bj) \frac{1}{2} v_{nl}^{fd}\tilde T^{lj}_{db}
-- Λ_{nj}^{eb} \mathcal{P}(en;bj) \frac{1}{2} v_{ml}^{fd}\tilde T^{lj}_{db}\\
-&- Λ_{in}^{af} \mathcal{P}(ai;fn)\hat v_{ma}^{ie} 
-- Λ_{in}^{eb} \mathcal{P}(ei;bn)\hat v_{mb}^{if}\\
-&\red{-Λ_{nj}^{fb} \mathcal{P}(fn;bj) v_{ml}^{ce}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)
--Λ_{in}^{af} \mathcal{P}(ai;fn)v_{km}^{ed}T^{ki}_{da}}\\
-&\red{+Λ_{in}^{ae} \mathcal{P}(ai;bj)v_{km}^{fd}T^{ki}_{da}}\\
+&+ 2Λ_{mj}^{eb} \Sop{eb}{mj} \frac{1}{2} v_{nl}^{fd}\tilde T^{lj}_{db}
+- Λ_{nj}^{eb} \Sop{eb}{nj} \frac{1}{2} v_{ml}^{fd}\tilde T^{lj}_{db}\\
+&- Λ_{in}^{af} \Sop{af}{in}\hat v_{ma}^{ie} 
+- Λ_{in}^{eb} \Sop{eb}{in}\hat v_{mb}^{if}\\
+&\red{-Λ_{nj}^{fb} \Sop{fb}{nj} v_{ml}^{ce}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)
+-Λ_{in}^{af} \Sop{af}{in}v_{km}^{ed}T^{ki}_{da}}\\
+&\red{+Λ_{in}^{ae} \Sop{ab}{ij}v_{km}^{fd}T^{ki}_{da}}\\
 &+ \frac{1}{2} \tilde{\mathcal{P}}(em;fn) \left\{
   Λ_m^e \hat f_n^f 
 + Λ_n^a \hat v_{am}^{fe} - Λ_i^f \hat v_{nm}^{ie} \right\}\Big].
@@ -278,7 +293,7 @@ \section{Closed-shell CCSD/DSCD Lagrangian multipliers equations}
 \tilde v_{mn}^{ef} 
 + Λ_{ij}^{ef} \left(\hat v_{mn}^{ij} \red{+ v_{mn}^{cd} T^{ij}_{cd}}\right) 
 \red{+ D_{mn}^{kl} v_{kl}^{ef} } + K_{mn}^{rs} \delta_r^e \delta_s^f\\
-&+ \mathcal{P}(em;fn)\left\{ 
+&+ \Sop{ef}{mn}\left\{ 
 Λ_{mn}^{af} \left(\hat f_a^e - \red{2\times}\frac{1}{2} x_a^e\right)
 - Λ_{in}^{ef} \left(\hat f_m^i + \red{2\times}\frac{1}{2} x_m^i\right)
 \right. \\
@@ -370,13 +385,13 @@ \section{Open-shell CCSD/DSCD Lagrangian}
 T^{\spa{k}\spa{l}}_{\spa{a}\spa{b}}
 + Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} K^{\spa{i}\spa{j}}_{\spa{p}\spa{q}} 
 δ_{\spa{a}}^{\spa{p}} δ_{\spa{b}}^{\spa{q}}\\ 
-&+ Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} \mathcal{P}(\spa{a}\spa{i};\spa{b}\spa{j})\left\{
+&+ Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} \Sop{\spa{a}\spa{b}}{\spa{i}\spa{j}}\left\{
   \hat x_{\spa{a}}^{\spa{c}} T^{\spa{i}\spa{j}}_{\spa{c}\spa{b}}
 - \hat x_{\spa{k}}^{\spa{i}} T^{\spa{k}\spa{j}}_{\spa{a}\spa{b}} 
 - K^{\spa{i}\spa{j}}_{\spa{p}\spa{q}} 
 \left(δ_{\spa{k}}^{\spa{p}} δ_{\spa{b}}^{\spa{q}} - 
 \frac{1}{2} δ_{\spa{k}}^{\spa{p}} δ_{\spa{l}}^{\spa{q}} T^{\spa{l}}_{\spa{b}}\right) T^{\spa{k}}_{\spa{a}} \right\}\\
-&+ Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} \bar{\mathcal{P}}(\spa{a}\spa{i};\spa{b}\spa{j})\left\{
+&+ Λ_{\spa{i}\spa{j}}^{\spa{a}\spa{b}} \ASop{\spa{a}\spa{b}}{\spa{i}\spa{j}}\left\{
  \left(\hat v_{\spa{a}\spa{l}}^{\spa{i}\spa{d}} - \hat v_{\spa{a}\spa{l}}^{\spa{d}\spa{i}}
 + \bar x_{\spa{a}\spa{l}}^{\spa{i}\spa{d}}\right)T^{\spa{l}\spa{j}}_{\spa{d}\spa{b}}
 + \left(\hat v_{\spa{a}\spb{l}}^{\spa{i}\spb{d}}
@@ -431,7 +446,7 @@ \section{Open-shell CCSD/DSCD Lagrangian}
 K^{\spa{i}\spb{j}}_{\spa{p}\spb{q}} = v_{\spa{p}\spb{q}}^{\spa{r}\spb{s}} D^{\spa{i}\spb{j}}_{\spa{r}\spb{s}}\\
 D^{\spa{i}\spa{j}}_{\spa{r}\spa{s}} &= \left(T^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} + 
 T^{\spa{i}}_{\spa{a}} T^{\spa{j}}_{\spa{b}} - T^{\spa{i}}_{\spa{b}} T^{\spa{j}}_{\spa{a}}\right)δ_{\spa{r}}^{\spa{a}} δ_{\spa{s}}^{\spa{b}}
-+\bar{\mathcal{P}}(\spa{i}\spa{r};\spa{j}\spa{s}) δ_{\spa{r}}^{\spa{i}} T^{\spa{j}}_{\spa{b}} δ_{\spa{s}}^{\spa{b}}  
++\ASop{\spa{i}\spa{j}}{\spa{r}\spa{s}} δ_{\spa{r}}^{\spa{i}} T^{\spa{j}}_{\spa{b}} δ_{\spa{s}}^{\spa{b}}  
 +δ_{\spa{r}}^{\spa{i}} δ_{\spa{s}}^{\spa{j}} - δ_{\spa{s}}^{\spa{i}} δ_{\spa{r}}^{\spa{j}} \\
 D^{\spa{i}\spb{j}}_{\spa{r}\spb{s}} &= \left(T^{\spa{i}\spb{j}}_{\spa{a}\spb{b}} + 
 T^{\spa{i}}_{\spa{a}} T^{\spb{j}}_{\spb{b}} \right)δ_{\spa{r}}^{\spa{a}} δ_{\spb{s}}^{\spb{b}}
@@ -454,7 +469,97 @@ \section{Open-shell CCSD/DSCD Lagrangian}
 \end{aligned}
 \end{equation}
 
+\chapter{Two determinant coupled cluster}
+Amplitudes are normal ordered with respect to the formal reference with two active orbitals $t$ and $\spb{u}$.
+The occupied ($i,j,\ldots$) and virtual ($a,b,\ldots$) spaces do not contain the active orbitals.
+The equations follow the equations presented in Ref.\cite{szalay94}.
+Differences because of fixed typos or other reasons are coloured \blue{blue}.
+Terms we have added to ensure energy invariance with respect to the reference choice 
+and which are not explicitly listed in Ref.\cite{szalay94} are coloured \magenta{magenta}. \\ \\
+The following intermediates are used:
+\begin{align}
+\tau^{\spa{i}}_{\spa{a}}             &= t^{\spa{i}}_{\spa{a}} - t^{\spb{i}}_{\spb{a}}, \\
+\tau^{\spb{i}}_{\spb{a}} &= t^{\spb{i}}_{\spb{a}} - t^{\spa{i}}_{\spa{a}}, \\
+\tau^{\spa{i}\spa{j}}_{\spa{a}\spa{b}}           &= t^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} + t^{\spa{i}}_{\spa{a}} t^{\spa{j}}_{\spa{b}}.
+\end{align}
+The singles $M$ tensor is built as follows,
+\begin{align}
+M^{\spa{i}}_{\spa{u}} &= t^{\spa{t}\spb{i}}_{\spa{u}\spb{t}}, \\
+M^{\spa{t}}_{\spa{a}} &= -t^{\spa{t}\spb{n}}_{\spa{u}\spb{a}}, \\
+M^{\spa{i}}_{\spa{a}} &= t^{\spb{u}}_{\spb{a}} t^{t\spb{i}}_{u\spb{t}} + t^{\spb{i}}_{\spb{t}} t^{t\spb{u}}_{u\spb{a}}.
+\end{align}
+\begin{align}
+M^{\spb{i}}_{\spb{t}} &= t^{\spa{i}\spb{u}}_{\spa{u}\spb{t}}, \\
+M^{\spb{u}}_{\spb{a}} &= - t^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}, \\
+M^{\spb{i}}_{\bar{a}} &= t^{\spa{t}}_{\spa{a}} t^{\spa{i}\spb{u}}_{u\spb{t}} + t^{\spa{i}}_{\spa{u}} t^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}.
+\end{align}
+The all alpha part of the doubles part is built as follows,
+\begin{align}
+M^{\spa{i}\spa{j}}_{\spa{u}\spa{a}} = &-\tau^{\spa{j}}_{\spa{a}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
+                                       +\tau^{\spa{i}}_{\spa{a}} t^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
+                                       -t^{\spb{j}}_{\spb{t}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} 
+                                       +t^{\spb{i}}_{\spb{t}} t^{\spa{t}\spb{j}}_{\spa{u}\spb{a}}, \\
+M^{\spa{t}\spa{i}}_{\spa{a}\spa{b}} = &\tau^{\spa{i}}_{\spa{b}} t^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
+                                      -\tau^{\spa{i}}_{\spa{a}} t^{\spa{t}\spb{u}}_{\spa{u}\spb{b}} 
+                                      +t^{\spb{u}}_{\spb{b}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} 
+                                      -t^{\spb{u}}_{\spb{a}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{b}}, \\
+M^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} = &-\ASop{ij}{ab} \tau^{\spa{j}}_{\spa{b}} \left( t^{\spb{u}}_{\spb{a}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
+                                       +t^{\spb{i}}_{\spb{t}} t^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} \right)
+                                       -\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} \left( \tau^{\spb{u}\spb{i}}_{\spb{t}\spb{a}} t^{\spa{t}\spb{j}}_{\spa{u}\spb{b}} \right) \nonumber \\
+                                      &-\asop{\spa{i}\spa{j}} t^{\spb{u}\spb{i}}_{\spb{a}\spb{b}} t^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
+                                       -\asop{ab} t^{\spb{i}\spb{j}}_{\spb{t}\spb{a}} t^{\spa{t}\spb{u}}_{\spa{u}\spb{b}}, \\
+M^{\spa{i}\spa{t}}_{\spa{a}\spa{u}} = &-t^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}. 
+\end{align}
+The all beta part of the doubles $M$ tensor is obtained from the all alpha part analogously to the presented singles $M$ tensor. \newline
+The alpha beta part is calculated as follows,
+\begin{align}
+M^{\spa{i}\spb{j}}_{\spa{u}\spb{a}} = &-\tau^{\spb{j}}_{\spb{a}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
+                                       -t^{\spa{j}}_{\spa{u}} t^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}
+                                       -t^{\spa{t}}_{\spa{a}} \tau^{\spa{j}\spb{i}}_{\spa{u}\spb{t}} 
+                         \blue{\cancel{-t^{\spb{i}}_{\spb{t}} t^{\spa{t}\spa{j}}_{\spa{a}\spa{u}}}},\\
+\magenta{M^{\spa{j}\spb{i}}_{\spa{a}\spb{t}}} = &\magenta{-\tau^{\spa{j}}_{\spa{a}} t^{\spa{i}\spb{u}}_{\spa{u}\spb{t}} 
+                                                -t^{\spb{j}}_{\spb{t}} t^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}
+                                                -t^{\spb{u}}_{\spb{a}} \tau^{\spa{i}\spb{j}}_{\spa{u}\spb{t}}}, \\
+M^{\spa{t}\spb{i}}_{\spa{a}\spb{b}} = &\tau^{\spb{i}}_{\spb{b}} t^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
+                                      +t^{\spa{t}}_{\spa{b}} t^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}
+                                      +t^{\spa{i}}_{\spa{u}} t^{\spa{t}\spb{u}}_{\spa{b}\spb{a}}
+                        \blue{\cancel{+t^{\spb{u}}_{\spb{a}} t^{\spa{i}\spa{t}}_{\spa{u}\spa{b}}}},\\
+\magenta{M^{\spa{i}\spb{u}}_{\spa{b}\spb{a}}} = &\magenta{\tau^{\spa{i}}_{\spa{b}} t^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}
+                                                +t^{\spb{u}}_{\spb{b}} t^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}
+                                                +t^{\spb{i}}_{\spb{t}} t^{\spa{t}\spb{u}}_{\spa{a}\spb{b}}},\\
+M^{\spa{i}\spb{j}}_{\spa{a}\spb{b}} = &-\tau^{\spb{j}}_{\spb{b}} (t^{\spb{u}}_{\spb{a}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{t}}
+                                      +t^{\spb{i}}_{\spb{t}} t^{\spa{t}\spb{u}}_{\spa{u}\spb{a}})
+                                \blue{-\tau^{\spa{i}}_{\spa{a}}(t^{\spa{j}\spb{u}}_{\spa{u}\spb{m}} t^{\spa{t}}_{\spa{b}}
+                                      +t^{\spa{t}\spb{u}}_{\spa{b}\spb{t}} t^{\spa{j}}_{\spa{u}})} \nonumber \\
+                                     &+t^{\spb{i}}_{\spb{t}} t^{\spb{u}}_{\spb{a}} t^{\spa{t}\spa{j}}_{\spa{u}\spa{b}} 
+                                      +t^{\spa{t}}_{\spa{b}} t^{\spa{j}}_{\spa{u}} t^{\spb{u}\spb{i}}_{\spb{t}\spb{a}}
+                                      -t^{\spa{j}}_{\spa{u}} t^{\spb{u}}_{\spb{a}} t^{\spa{m}\spb{i}}_{\spa{b}\spb{t}}
+                                      -t^{\spa{t}}_{\spa{b}} t^{\spb{i}}_{\spb{t}} t^{\spa{j}\spb{u}}_{\spa{u}\spb{a}} \nonumber \\
+                                     &-\tau^{\spa{j}\spb{i}}_{\spa{u}\spb{t}} \tau^{\spa{t}\spb{u}}_{\spa{b}\bar{a}}
+                                      +t^{\spa{j}\spb{u}}_{\spa{u}\spb{t}} t^{\spa{t}\spb{i}}_{\spa{b}\spb{a}}
+                                      +t^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} t^{\blue{\spa{j}\spb{u}}}_{\spa{b}\spb{a}} 
+                                      +t^{\spa{t}\spb{u}}_{\spa{b}\spb{t}} t^{\spa{j}\spb{i}}_{\spa{u}\spb{a}} \nonumber \\
+                                     &+t^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} t^{\spa{j}\spb{i}}_{\spa{b}\spb{t}} 
+                                \blue{-t^{\spa{t}\spa{j}}_{\spa{u}\spa{b}} t^{\spb{u}\spb{i}}_{\spb{t}\spb{a}}}
+                                      -t^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} t^{\spa{j}\spb{u}}_{\spa{b}\spb{t}} 
+                                      -t^{\spa{j}\spb{u}}_{\spa{u}\spb{a}} t^{\spa{t}\spb{i}}_{\spa{b}\spb{t}},\\
+M^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} = &t^{\spa{i}}_{\spa{u}},\\
+\magenta{M^{\spa{i}\spb{u}}_{\spa{u}\spb{t}}} = &\magenta{t^{\spb{i}}_{\spb{t}}}, \\
+M^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} = &\tau^{\spa{i}\spa{t}}_{\spa{u}\spa{a}}, \\
+\magenta{M^{\spa{i}\spb{u}}_{\spa{a}\spb{t}}} = &\magenta{\tau^{\spb{i}\spb{u}}_{\spb{t}\spb{a}}}, \\
+M^{\spa{t}\spb{i}}_{\spa{a}\spb{t}} = &\tau^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}, \\
+\magenta{M^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}} = &\magenta{\tau^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}},\\
+M^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} = &-t^{\spa{t}}_{\spa{a}},\\
+\magenta{M^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}} = &\magenta{-t^{\spb{u}}_{\spb{a}}},\\
+M^{\spa{i}\spb{j}}_{\spa{u}\spb{t}} = &-\tau^{\spa{j}\spb{i}}_{\spa{u}\spb{t}}, \\
+M^{\spa{t}\spb{u}}_{\spa{a}\spb{b}} = &-\tau^{\spa{t}\spb{u}}_{\spa{b}\spb{a}}.
+\end{align}
+The effective Hamiltonian $W$ is just the all active part of the residuum,
+\begin{equation}
+W = R^{\spa{t}\spb{u}}_{\spa{u}\spb{t}}.
+\end{equation}
+
 \addcontentsline{toc}{chapter}{Bibliography}
 \bibliography{references.bib}
 \bibliographystyle{naturemag}
-\end{document}
\ No newline at end of file
+\end{document}
diff --git a/docs/equations/references.bib b/docs/equations/references.bib
index efce0c4..bc3ecc2 100755
--- a/docs/equations/references.bib
+++ b/docs/equations/references.bib
@@ -59,6 +59,16 @@ @article{hampelComparison1992
   abstract = {The coupled-cluster method restricted to single and double excitations from a closed-shell reference function (CCSD) and the corresponding quadratic configuration interaction method (QCISD) are formulated in terms of quantities which can be computed directly from the two-electron integrals in AO basis. A simple yet effective method to accelerate convergence in Brueckner coupled-cluster (BCCD) calculations is also described. Using this procedure BCCD calculations require no more effort than CCSD calculations. In order to compare the accuracy of all three methods potential energy functions and spectroscopic constants have been calculated for N2, CO, F2, and HF using large basis sets.},
 }
 
+@article{szalay94,
+title = {Analytic energy gradients for the two‐determinant coupled cluster method with application to singlet excited states of butadiene and ozone},
+author = {Szalay, Péter G. and Bartlett, Rodney J.},
+year = 1994,
+journal = jcp,
+volume = 101,
+pages = 4936,
+doi = {10.1063/1.467416},
+}
+
 @article{katsSparse2013,
   title = {Sparse Tensor Framework for Implementation of General Local Correlation Methods},
   author = {Kats, Daniel and Manby, Frederick R.},
diff --git a/src/cc.jl b/src/cc.jl
index 211f956..d95ba06 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1849,36 +1849,40 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
 
   if length(T1a) > 0
     @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
+    @tensoropt TT1a[a,i] := T1a[a,i] - T1b[a,i]
+    @tensoropt TT1b[a,i] := T1b[a,i] - T1a[a,i]
     @tensoropt T2ta[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
     @tensoropt T2tb[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
     @tensoropt T2tab[a,b,i,j] := T2ab[a,b,i,j] + T1a[a,i] * T1b[b,j]
     if !isempty(occcorea) && !isempty(occcoreb)
-      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsb,occcoreb][a,j]
-      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] += T2ab[norba,morbb,occcorea,norbb][i] * T1[virtualsa,occcorea][a,j]
+      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * TT1b[virtualsb,occcoreb][a,j]
+      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,morbb,occcorea,norbb][i] * TT1a[virtualsa,occcorea][a,j]
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
       @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1b[morbb,occcoreb][j]
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
       @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T1b[virtualsb,norbb][a]
+      # @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i] #strange term
 
-      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsb,occcoreb][b,i]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] -= T2ab[virtualsa,morbb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * TT1b[virtualsb,occcoreb][b,i]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,norbb][a] * TT1a[virtualsa,occcorea][b,i]
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
       @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
       @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2tab[virtualsa,virtualsb,morba,norbb][a,b] * T1b[morbb,occcoreb][i] 
+      # @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a] #strange term
 
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsb,occcoreb][b,j]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][b,a,j,i] += T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a] * T1[virtualsa,occcorea][b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1b[virtualsb,occcoreb][b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][j] * T1a[virtualsa,morba][b] * TT1a[virtualsa,occcorea][a,i]
 
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsb,occcoreb][b,j]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][b,a,j,i] += T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i] * T1[virtualsa,occcorea][b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1b[virtualsb,occcoreb][b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][b] * T1a[norba,occcorea][j] * TT1a[virtualsa,occcorea][a,i]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2a[norba,virtualsa,morba,occcorea][b,j] * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T1a[norba,occcorea][j] * T1a[virtualsa,morba][b]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][b,i] * T1a[norba,occcorea][j] * T1b[virtualsb,norbb][a]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T1a[virtualsa,morba][b] * T1b[morbb,occcoreb][i]
       @tensoropt M2[norba,morbb,morba,occcoreb][i] += T1a[norba,occcorea][i]
       @tensoropt M2[norba,morbb,occcorea,norbb][i] += T1b[morbb,occcoreb][i]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T2tab[virtualsa,virtualsb,morba,norbb][a,b]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T2tab[virtualsa,virtualsb,morba,norbb][b,a]
       @tensoropt M2[norba,morbb,occcorea,occcoreb][i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i]
       @tensoropt M2[norba,virtualsb,morba,occcoreb][a,i] += T2ta[norba,virtualsa,occcorea,morba][a,i]
       @tensoropt M2[virtualsa,morbb,occcorea,norbb][a,i] += T2tb[morbb,virtualsb,occcoreb,norbb][a,i]
@@ -1894,7 +1898,7 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T2ab[virtualsa,virtualsb,occcorea,norbb][b,a,j]
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[virtualsa,morbb,morba,norbb][b] * T2ab[norba,virtualsb,occcorea,occcoreb][a,j,i]
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T2ab[virtualsa,morbb,occcorea,occcoreb][b,j,i]
-    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,occcoreb,norbb][a,i] * T2a[norba,virtualsa,morba,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2a[norba,virtualsa,morba,occcorea][b,j]
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T2ab[virtualsa,morbb,occcorea,norbb][b,j]
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T2ab[virtualsa,morbb,morba,occcoreb][b,i]
   end
diff --git a/test/2d_cc.jl b/test/2d_cc.jl
index 192a6c1..6847eb2 100644
--- a/test/2d_cc.jl
+++ b/test/2d_cc.jl
@@ -1,7 +1,7 @@
 using ElemCo
 @testset "Two-Determinant CCSD" begin
 epsilon    =   1.e-6
-td_ccsd_ref = -39.04463284087801
+td_ccsd_ref = -39.044634373453
 
 fcidump = joinpath(@__DIR__,"CH2.3B1.DZP.ROHF.FCIDUMP")
 

From 5cb18adfc15e47dba45fdc23ff7f3e298d2284b3 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 18 Dec 2023 09:07:09 +0100
Subject: [PATCH 184/213] Combine D2 a and b

---
 src/cc.jl | 69 +++++++++++++++++++------------------------------------
 1 file changed, 23 insertions(+), 46 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 211f956..6423726 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -773,63 +773,40 @@ function calc_D2(EC::ECInfo, T1, T2, scalepp=false)
 end
 
 """ 
-    calc_D2a(EC::ECInfo, T1a, T2a)
+    calc_D2(EC::ECInfo, T1, T2, spin::Symbol)
 
-  Calculate ``^{αα}D^{ij}_{pq} = T^{ij}_{cd} + P_{ij}(T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl})``
+  Calculate ``^{σσ}D^{ij}_{pq} = T^{ij}_{cd} + P_{ij}(T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl})``
   with ``P_{ij} X_{ij} = X_{ij} - X_{ji}``.
   Return as `D[pqij]` 
 """
-function calc_D2a(EC::ECInfo, T1a, T2a)
+function calc_D2(EC::ECInfo, T1, T2, spin::Symbol)
   SP = EC.space
   norb = n_orbs(EC)
-  nocc = n_occ_orbs(EC)
-  if length(T1a) > 0
-    D2a = Array{Float64}(undef,norb,norb,nocc,nocc)
+  if spin == :α
+    virt = SP['v']
+    occ = SP['o']
   else
-    D2a = zeros(norb,norb,nocc,nocc)
-  end
-  @tensoropt begin
-    D2a[SP['v'],SP['v'],:,:][a,b,i,j] = T2a[a,b,i,j] 
-    D2a[SP['o'],SP['o'],:,:][i,k,j,l] = Matrix(I,nocc,nocc)[i,j] * Matrix(I,nocc,nocc)[l,k] - Matrix(I,nocc,nocc)[k,j] * Matrix(I,nocc,nocc)[l,i]
-  end
-  if length(T1a) > 0
-    @tensoropt begin
-      D2a[SP['v'],SP['v'],:,:][a,b,i,j] += T1a[a,i] * T1a[b,j] - T1a[b,i] * T1a[a,j]
-      D2a[SP['o'],SP['v'],:,:][j,a,i,k] = Matrix(I,nocc,nocc)[i,j] * T1a[a,k] - Matrix(I,nocc,nocc)[k,j] * T1a[a,i]
-      D2a[SP['v'],SP['o'],:,:][a,j,k,i] = Matrix(I,nocc,nocc)[i,j] * T1a[a,k] - Matrix(I,nocc,nocc)[k,j] * T1a[a,i]
-    end
+    virt = SP['V']
+    occ = SP['O']
   end
-  return D2a
-end
-
-""" 
-    calc_D2b(EC::ECInfo, T1b, T2b)
-
-  Calculate ``^{ββ}D^{ij}_{pq} = T^{ij}_{cd} + P_{ij}(T^i_c T^j_d +δ_{ik} T^j_d + T^i_c δ_{jl} + δ_{ik} δ_{jl})``
-  with ``P_{ij} X_{ij} = X_{ij} - X_{ji}``.
-  Return as `D[pqij]` 
-"""
-function calc_D2b(EC::ECInfo, T1b, T2b)
-  SP = EC.space
-  norb = n_orbs(EC)
-  nocc = n_occb_orbs(EC)
-  if length(T1b) > 0
-    D2b = Array{Float64}(undef,norb,norb,nocc,nocc)
+  nocc = length(occ)
+  if length(T1) > 0
+    D2 = Array{Float64}(undef,norb,norb,nocc,nocc)
   else
-    D2b = zeros(norb,norb,nocc,nocc)
+    D2 = zeros(norb,norb,nocc,nocc)
   end
   @tensoropt begin
-    D2b[SP['V'],SP['V'],:,:][a,b,i,j] = T2b[a,b,i,j] 
-    D2b[SP['O'],SP['O'],:,:][i,k,j,l] = Matrix(I,nocc,nocc)[i,j] * Matrix(I,nocc,nocc)[l,k] - Matrix(I,nocc,nocc)[k,j] * Matrix(I,nocc,nocc)[l,i]
+    D2[virt,virt,:,:][a,b,i,j] = T2[a,b,i,j] 
+    D2[occ,occ,:,:][i,k,j,l] = Matrix(I,nocc,nocc)[i,j] * Matrix(I,nocc,nocc)[l,k] - Matrix(I,nocc,nocc)[k,j] * Matrix(I,nocc,nocc)[l,i]
   end
-  if length(T1b) > 0
+  if length(T1) > 0
     @tensoropt begin
-      D2b[SP['V'],SP['V'],:,:][a,b,i,j] += T1b[a,i] * T1b[b,j] - T1b[b,i] * T1b[a,j]
-      D2b[SP['O'],SP['V'],:,:][j,a,i,k] = Matrix(I,nocc,nocc)[i,j] * T1b[a,k] - Matrix(I,nocc,nocc)[k,j] * T1b[a,i]
-      D2b[SP['V'],SP['O'],:,:][a,j,k,i] = Matrix(I,nocc,nocc)[i,j] * T1b[a,k] - Matrix(I,nocc,nocc)[k,j] * T1b[a,i]
+      D2[virt,virt,:,:][a,b,i,j] += T1[a,i] * T1[b,j] - T1[b,i] * T1[a,j]
+      D2[occ,virt,:,:][j,a,i,k] = Matrix(I,nocc,nocc)[i,j] * T1[a,k] - Matrix(I,nocc,nocc)[k,j] * T1[a,i]
+      D2[virt,occ,:,:][a,j,k,i] = Matrix(I,nocc,nocc)[i,j] * T1[a,k] - Matrix(I,nocc,nocc)[k,j] * T1[a,i]
     end
   end
-  return D2b
+  return D2
 end
 
 """ 
@@ -1397,7 +1374,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=
     if(EC.fd.uhf)
       # αα
       int2a = integ2(EC.fd,:α)
-      D2a = calc_D2a(EC, T1a, T2a)[tripp,:,:]
+      D2a = calc_D2(EC, T1a, T2a, :α)[tripp,:,:]
       @tensoropt rR2pqa[p,r,i,j] := int2a[p,r,x] * D2a[x,i,j]
       D2a = nothing
       int2a = nothing
@@ -1408,7 +1385,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=
       if n_occb_orbs(EC) > 0
         # ββ
         int2b = integ2(EC.fd,:β)
-        D2b = calc_D2b(EC, T1b, T2b)[tripp,:,:]
+        D2b = calc_D2(EC, T1b, T2b, :β)[tripp,:,:]
         @tensoropt rR2pqb[p,r,i,j] := int2b[p,r,x] * D2b[x,i,j]
         D2b = nothing
         int2b = nothing
@@ -1427,7 +1404,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=
     else
       int2 = integ2(EC.fd)
       # αα
-      D2a = calc_D2a(EC, T1a, T2a)[tripp,:,:]
+      D2a = calc_D2(EC, T1a, T2a, :α)[tripp,:,:]
       @tensoropt rR2pqa[p,r,i,j] := int2[p,r,x] * D2a[x,i,j]
       D2a = nothing
       # symmetrize R
@@ -1436,7 +1413,7 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=
       R2a += R2pqa[SP['v'],SP['v'],:,:]
       if n_occb_orbs(EC) > 0
         # ββ
-        D2b = calc_D2b(EC, T1b, T2b)[tripp,:,:]
+        D2b = calc_D2(EC, T1b, T2b, :β)[tripp,:,:]
         @tensoropt rR2pqb[p,r,i,j] := int2[p,r,x] * D2b[x,i,j]
         D2b = nothing
         # symmetrize R

From 8542304b5da5f05817533f45301f0c43d555b600 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Mon, 18 Dec 2023 11:19:10 +0100
Subject: [PATCH 185/213] Small refactorization of uccsd equations

---
 docs/equations/equations.pdf | Bin 196639 -> 196456 bytes
 docs/equations/equations.tex |  15 ++++++++++-----
 src/cc.jl                    |  34 ++++++++++++----------------------
 3 files changed, 22 insertions(+), 27 deletions(-)

diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
index 7f76bd25b8dcfe22ca8922b49d9e24944c271e83..5fc984d62185112150b6d1aa5db23ed795a58f4e 100644
GIT binary patch
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diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
index 4bbf5ff..875d05e 100644
--- a/docs/equations/equations.tex
+++ b/docs/equations/equations.tex
@@ -216,9 +216,15 @@ \section{Closed-shell CCSD/DSCD Lagrangian multipliers equations}
 &\red{-Λ_{nj}^{fb} \Sop{fb}{nj} v_{ml}^{ce}\left(T^{lj}_{cb}-T^{lj}_{bc}\right)
 -Λ_{in}^{af} \Sop{af}{in}v_{km}^{ed}T^{ki}_{da}}\\
 &\red{+Λ_{in}^{ae} \Sop{ab}{ij}v_{km}^{fd}T^{ki}_{da}}\\
-&+ \frac{1}{2} \tilde{\mathcal{P}}(em;fn) \left\{
+&+ {\mathcal{T}}(mn) \left\{
   Λ_m^e \hat f_n^f 
-+ Λ_n^a \hat v_{am}^{fe} - Λ_i^f \hat v_{nm}^{ie} \right\}\Big].
++ Λ_n^a \hat v_{am}^{fe} - Λ_i^f \hat v_{nm}^{ie} \right\}\Big],
+\end{aligned}
+\end{equation}
+with a ``contravariation'' operator,
+\begin{equation}
+\begin{aligned}
+&\mathcal{T}(mn) X_{mn}^{ef} = 2X_{mn}^{ef} - X_{nm}^{ef}.\\
 \end{aligned}
 \end{equation}
 
@@ -252,8 +258,8 @@ \section{Closed-shell CCSD/DSCD Lagrangian multipliers equations}
 \bar D_{ib}^{aj} &= \Lambda_{ik}^{ac} T^{kj}_{cb} + \Lambda_{ik}^{ca} T^{kj}_{bc} \\
 \end{aligned}
 \end{equation}
-Finally, we define the following quantities (which correspond to the \textsf{cckext}
-factorization and a doubles-dressing of the Fock matrix) and a ``contravariation'' operator,
+Finally, we define the following quantities which correspond to the \textsf{cckext}
+factorization and a doubles-dressing of the Fock matrix,
 \begin{equation}
 \begin{aligned}
 &K_{mn}^{rs} = \hat \Lambda_{mn}^{pq} v_{pq}^{rs} \\
@@ -263,7 +269,6 @@ \section{Closed-shell CCSD/DSCD Lagrangian multipliers equations}
 + Λ_{mn}^{ab} T^i_a T^j_b \delta_i^p \delta_j^q\\
 &x_m^i = \tilde T^{il}_{cd} v_{ml}^{cd} \qquad\qquad
 x_a^e = \tilde T^{kl}_{ac} v_{kl}^{ec}\\
-&\mathcal{T}(mn) X_{mn}^{ef} = 2X_{mn}^{ef} - X_{nm}^{ef}\\
 \end{aligned}
 \end{equation}
 
diff --git a/src/cc.jl b/src/cc.jl
index b961d50..e420b76 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1606,45 +1606,35 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=
   end
 
   #ring terms
-  d_voov = load(EC,"d_voov")
+  A_d_voov = load(EC,"d_voov") - permutedims(load(EC,"d_vovo"),(1,2,4,3))
   @tensoropt begin
-    rR2a[a,b,i,j] := d_voov[b,k,j,c] * T2a[a,c,i,k]
-    R2ab[a,B,i,J] += d_voov[a,k,i,c] * T2ab[c,B,k,J]
+    rR2a[a,b,i,j] := A_d_voov[b,k,j,c] * T2a[a,c,i,k]
+    R2ab[a,B,i,J] += A_d_voov[a,k,i,c] * T2ab[c,B,k,J]
   end
-  d_voov = nothing
+  A_d_voov = nothing
   d_vOoV = load(EC,"d_vOoV")
   @tensoropt begin
     rR2a[a,b,i,j] += d_vOoV[b,K,j,C] * T2ab[a,C,i,K]
     R2ab[a,B,i,J] += d_vOoV[a,K,i,C] * T2b[B,C,J,K]
   end
   d_vOoV = nothing
-  d_vovo = load(EC,"d_vovo")
-  @tensoropt begin
-    rR2a[a,b,i,j] -= d_vovo[b,k,c,j] * T2a[a,c,i,k]
-    R2a[a,b,i,j] += rR2a[a,b,i,j] + rR2a[b,a,j,i] - rR2a[a,b,j,i] - rR2a[b,a,i,j]
-    R2ab[a,B,i,J] -= d_vovo[a,k,c,i] * T2ab[c,B,k,J]
-  end
-  d_vovo, rR2a = nothing, nothing
+  @tensoropt R2a[a,b,i,j] += rR2a[a,b,i,j] + rR2a[b,a,j,i] - rR2a[a,b,j,i] - rR2a[b,a,i,j]
+  rR2a = nothing
   if n_occb_orbs(EC) > 0
-    d_VOOV = load(EC,"d_VOOV")
+    A_d_VOOV = load(EC,"d_VOOV") - permutedims(load(EC,"d_VOVO"),(1,2,4,3))
     @tensoropt begin
-      rR2b[A,B,I,J] := d_VOOV[B,K,J,C] * T2b[A,C,I,K]
-      R2ab[a,B,i,J] += d_VOOV[B,K,J,C] * T2ab[a,C,i,K]
+      rR2b[A,B,I,J] := A_d_VOOV[B,K,J,C] * T2b[A,C,I,K]
+      R2ab[a,B,i,J] += A_d_VOOV[B,K,J,C] * T2ab[a,C,i,K]
     end
-    d_VOOV = nothing
+    A_d_VOOV = nothing
     d_oVvO = load(EC,"d_oVvO")
     @tensoropt begin
       rR2b[A,B,I,J] += d_oVvO[k,B,c,J] * T2ab[c,A,k,I]
       R2ab[a,B,i,J] += d_oVvO[k,B,c,J] * T2a[a,c,i,k]
     end
     d_oVvO = nothing
-    d_VOVO = load(EC,"d_VOVO")
-    @tensoropt begin
-      rR2b[A,B,I,J] -= d_VOVO[B,K,C,J] * T2b[A,C,I,K]
-      R2b[A,B,I,J] += rR2b[A,B,I,J] + rR2b[B,A,J,I] - rR2b[A,B,J,I] - rR2b[B,A,I,J]
-      R2ab[a,B,i,J] -= d_VOVO[B,K,C,J] * T2ab[a,C,i,K]
-    end
-    d_VOVO, rR2b = nothing, nothing
+    @tensoropt R2b[A,B,I,J] += rR2b[A,B,I,J] + rR2b[B,A,J,I] - rR2b[A,B,J,I] - rR2b[B,A,I,J]
+    rR2b = nothing
   end
 
   if tworef || fixref

From 503a2082e688299d9b38a09e069a9732d2d12c0c Mon Sep 17 00:00:00 2001
From: thoschr <44579943+thoschr@users.noreply.github.com>
Date: Tue, 19 Dec 2023 11:01:26 +0100
Subject: [PATCH 186/213] added print_nonzeros function (#97)

* added print_nonzeros function

* changed iter to indx and removed duplicate code
---
 src/tensortools.jl | 24 ++++++++++++++++++++++++
 1 file changed, 24 insertions(+)

diff --git a/src/tensortools.jl b/src/tensortools.jl
index 7bf635f..1f6fcf5 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -11,6 +11,7 @@ export save!, load, mmap, newmmap, closemmap
 export ints1, ints2, detri_int2
 export sqrtinvchol, invchol, rotate_eigenvectors_to_real!
 export get_spaceblocks
+export print_nonzeros
 
 """
     save!(EC::ECInfo, fname::String, a::AbstractArray...; description="tmp", overwrite=true)
@@ -289,4 +290,27 @@ function get_spaceblocks(space, maxblocksize=100, strict=false)
   return allblks
 end
 
+""" 
+    print_nonzeros(tensor::AbstractArray; ϵ=1.e-12, fname::String="")
+
+  Print cartesian index alongside value of array for elements with absolute value greater or equal than ϵ
+  either to stdout or to a file.
+"""
+function print_nonzeros(tensor::AbstractArray; ϵ=1.e-12, fname::String="")
+  cartindx = findall(x -> abs(x) >= ϵ, tensor)
+  if isempty(fname)
+    output=stdout
+  else
+    output = fname
+  end
+  redirect_stdio(stdout=output) do
+    for indx in eachindex(cartindx)
+      print(cartindx[indx])
+      print("    ")
+      print(tensor[cartindx][indx])
+      println()
+    end
+  end
+end
+
 end #module

From 6e719969bdaa615fe1449823b1567b6253246ee1 Mon Sep 17 00:00:00 2001
From: thoschr <44579943+thoschr@users.noreply.github.com>
Date: Tue, 19 Dec 2023 13:04:35 +0100
Subject: [PATCH 187/213] replaced t with tau for two terms (#95)

* replaced t with tau for two terms

* added magenta terms for two (still) problematic terms

* changed amplitudes in 2d-ccsd to uppercase

* added 2d-ccsd equations defining W and M

* removed space

* changed missed m and n indices to t and u

* replaced Q with R and put occupied indices as superscripts
---
 docs/equations/equations.pdf | Bin 196456 -> 194963 bytes
 docs/equations/equations.tex | 129 +++++++++++++++++++----------------
 src/cc.jl                    |   6 +-
 3 files changed, 76 insertions(+), 59 deletions(-)

diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
index 5fc984d62185112150b6d1aa5db23ed795a58f4e..b71a80acfc6e0b746f75d121b05441a836cafcc0 100644
GIT binary patch
delta 98254
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diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
index 875d05e..489165d 100644
--- a/docs/equations/equations.tex
+++ b/docs/equations/equations.tex
@@ -24,6 +24,8 @@
 }
 \DeclareUnicodeCharacter{039B}{\Lambda}
 \DeclareUnicodeCharacter{03B4}{\delta}
+\newcommand{\NL}{\nonumber \\}
+\newcommand{\nl}{\nonumber \\ & }
 \newcommand{\op}{\hat}
 \newcommand{\sop}[1]{{\cal S}\left(#1\right)}
 \newcommand{\Sop}[2]{{\cal S}\left(#1,#2\right)}
@@ -480,82 +482,95 @@ \chapter{Two determinant coupled cluster}
 The equations follow the equations presented in Ref.\cite{szalay94}.
 Differences because of fixed typos or other reasons are coloured \blue{blue}.
 Terms we have added to ensure energy invariance with respect to the reference choice 
-and which are not explicitly listed in Ref.\cite{szalay94} are coloured \magenta{magenta}. \\ \\
+and which are not explicitly listed in Ref.\cite{szalay94} are coloured \magenta{magenta}.
+\begin{align}
+R^i_a &= < {}^A\Phi^i_a |\op H_N e^{\op T_A} | {}^A \Phi >_C - \left( < {}^A\Phi^i_a | e^{\op T_B} | {}^B\Phi ><{}^B\Phi | \op H_N e^{\op T_A} | {}^A \Phi> \right)_C \NL
+      &\equiv < {}^A\Phi^i_a | \op H_N e^{\op T_A} | {}^A \Phi >_C + M^i_a W = 0,
+\end{align}
+\begin{align}
+R^{ij}_{ab} &= <{}^A\Phi^{ij}_{ab} |\op H_N e^{\op T_A}| {}^A \Phi>_C - \left( <{}^A \Phi^{ij}_{ab} |e^{\op T_B}| {}^B \Phi><{}^B\Phi |\op H_N e^{\op T_A}| {}^A\Phi> \right)_C \NL
+            &-\ASop{ij}{ab} \Big[ <{}^A \Phi^i_a |e^{\op T_A}| {}^A\Phi> \left( <{}^A\Phi^j_b |e^{\op T_B}| {}^B\Phi> <{}^B\Phi |\op H_N e^{\op T_A}| {}^A\Phi>  \right)_C \NL
+                           &- \op R(ia) <{}^B \Phi^i_a |e^{\op T_B}| {}^B\Phi> \left( <{}^A\Phi^j_b |e^{\op T_B}| {}^B\Phi> <{}^B\Phi |\op H_N e^{\op T_A}| {}^A\Phi> \right)_C \Big] \NL
+            &\equiv <{}^A\Phi^{ij}_{ab} |\op H_N e^{\op T_A}| {}^A\Phi>_C + M^{ij}_{ab} W = 0,
+\end{align}
+The operator $\op R(ia)$ excludes the active orbitals from the corresponding orbital spaces.
 The following intermediates are used:
 \begin{align}
-\tau^{\spa{i}}_{\spa{a}}             &= t^{\spa{i}}_{\spa{a}} - t^{\spb{i}}_{\spb{a}}, \\
-\tau^{\spb{i}}_{\spb{a}} &= t^{\spb{i}}_{\spb{a}} - t^{\spa{i}}_{\spa{a}}, \\
-\tau^{\spa{i}\spa{j}}_{\spa{a}\spa{b}}           &= t^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} + t^{\spa{i}}_{\spa{a}} t^{\spa{j}}_{\spa{b}}.
+\tau^{\spa{i}}_{\spa{a}}               &= T^{\spa{i}}_{\spa{a}} - T^{\spb{i}}_{\spb{a}}, \\
+\tau^{\spb{i}}_{\spb{a}}               &= T^{\spb{i}}_{\spb{a}} - T^{\spa{i}}_{\spa{a}}, \\
+\tau^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} &= T^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} + T^{\spa{i}}_{\spa{a}} T^{\spa{j}}_{\spa{b}}.
 \end{align}
 The singles $M$ tensor is built as follows,
 \begin{align}
-M^{\spa{i}}_{\spa{u}} &= t^{\spa{t}\spb{i}}_{\spa{u}\spb{t}}, \\
-M^{\spa{t}}_{\spa{a}} &= -t^{\spa{t}\spb{n}}_{\spa{u}\spb{a}}, \\
-M^{\spa{i}}_{\spa{a}} &= t^{\spb{u}}_{\spb{a}} t^{t\spb{i}}_{u\spb{t}} + t^{\spb{i}}_{\spb{t}} t^{t\spb{u}}_{u\spb{a}}.
+M^{\spa{i}}_{\spa{u}} &= T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}}, \\
+M^{\spa{t}}_{\spa{a}} &= -T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}}, \\
+M^{\spa{i}}_{\spa{a}} &= T^{\spb{u}}_{\spb{a}} T^{t\spb{i}}_{u\spb{t}} + T^{\spb{i}}_{\spb{t}} T^{t\spb{u}}_{u\spb{a}}.
 \end{align}
 \begin{align}
-M^{\spb{i}}_{\spb{t}} &= t^{\spa{i}\spb{u}}_{\spa{u}\spb{t}}, \\
-M^{\spb{u}}_{\spb{a}} &= - t^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}, \\
-M^{\spb{i}}_{\bar{a}} &= t^{\spa{t}}_{\spa{a}} t^{\spa{i}\spb{u}}_{u\spb{t}} + t^{\spa{i}}_{\spa{u}} t^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}.
+M^{\spb{i}}_{\spb{t}} &= T^{\spa{i}\spb{u}}_{\spa{u}\spb{t}}, \\
+M^{\spb{u}}_{\spb{a}} &= - T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}, \\
+M^{\spb{i}}_{\bar{a}} &= T^{\spa{t}}_{\spa{a}} T^{\spa{i}\spb{u}}_{u\spb{t}} + T^{\spa{i}}_{\spa{u}} T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}.
 \end{align}
 The all alpha part of the doubles part is built as follows,
 \begin{align}
-M^{\spa{i}\spa{j}}_{\spa{u}\spa{a}} = &-\tau^{\spa{j}}_{\spa{a}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
-                                       +\tau^{\spa{i}}_{\spa{a}} t^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
-                                       -t^{\spb{j}}_{\spb{t}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} 
-                                       +t^{\spb{i}}_{\spb{t}} t^{\spa{t}\spb{j}}_{\spa{u}\spb{a}}, \\
-M^{\spa{t}\spa{i}}_{\spa{a}\spa{b}} = &\tau^{\spa{i}}_{\spa{b}} t^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
-                                      -\tau^{\spa{i}}_{\spa{a}} t^{\spa{t}\spb{u}}_{\spa{u}\spb{b}} 
-                                      +t^{\spb{u}}_{\spb{b}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} 
-                                      -t^{\spb{u}}_{\spb{a}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{b}}, \\
-M^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} = &-\ASop{ij}{ab} \tau^{\spa{j}}_{\spa{b}} \left( t^{\spb{u}}_{\spb{a}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
-                                       +t^{\spb{i}}_{\spb{t}} t^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} \right)
-                                       -\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} \left( \tau^{\spb{u}\spb{i}}_{\spb{t}\spb{a}} t^{\spa{t}\spb{j}}_{\spa{u}\spb{b}} \right) \nonumber \\
-                                      &-\asop{\spa{i}\spa{j}} t^{\spb{u}\spb{i}}_{\spb{a}\spb{b}} t^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
-                                       -\asop{ab} t^{\spb{i}\spb{j}}_{\spb{t}\spb{a}} t^{\spa{t}\spb{u}}_{\spa{u}\spb{b}}, \\
-M^{\spa{i}\spa{t}}_{\spa{a}\spa{u}} = &-t^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}. 
+M^{\spa{i}\spa{j}}_{\spa{u}\spa{a}} = &-\tau^{\spa{j}}_{\spa{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
+                                       +\tau^{\spa{i}}_{\spa{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
+                                       -T^{\spb{j}}_{\spb{t}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} 
+                                       +T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{a}}, \\
+M^{\spa{t}\spa{i}}_{\spa{a}\spa{b}} = &\tau^{\spa{i}}_{\spa{b}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
+                                      -\tau^{\spa{i}}_{\spa{a}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{b}} 
+                                      +T^{\spb{u}}_{\spb{b}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} 
+                                      -T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{b}}, \\
+M^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} = &-\ASop{ij}{ab} \tau^{\spa{j}}_{\spa{b}} \left( T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
+                                       +T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} \right)
+                                       -\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} \left( \tau^{\spb{u}\spb{i}}_{\spb{t}\spb{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{b}} \right) \nonumber \\
+                                      &-\asop{\spa{i}\spa{j}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{b}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
+                                       -\asop{ab} T^{\spb{i}\spb{j}}_{\spb{t}\spb{a}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{b}}, \\
+M^{\spa{i}\spa{t}}_{\spa{a}\spa{u}} = &-T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}. 
 \end{align}
 The all beta part of the doubles $M$ tensor is obtained from the all alpha part analogously to the presented singles $M$ tensor. \newline
 The alpha beta part is calculated as follows,
 \begin{align}
-M^{\spa{i}\spb{j}}_{\spa{u}\spb{a}} = &-\tau^{\spb{j}}_{\spb{a}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
-                                       -t^{\spa{j}}_{\spa{u}} t^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}
-                                       -t^{\spa{t}}_{\spa{a}} \tau^{\spa{j}\spb{i}}_{\spa{u}\spb{t}} 
-                         \blue{\cancel{-t^{\spb{i}}_{\spb{t}} t^{\spa{t}\spa{j}}_{\spa{a}\spa{u}}}},\\
-\magenta{M^{\spa{j}\spb{i}}_{\spa{a}\spb{t}}} = &\magenta{-\tau^{\spa{j}}_{\spa{a}} t^{\spa{i}\spb{u}}_{\spa{u}\spb{t}} 
-                                                -t^{\spb{j}}_{\spb{t}} t^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}
-                                                -t^{\spb{u}}_{\spb{a}} \tau^{\spa{i}\spb{j}}_{\spa{u}\spb{t}}}, \\
-M^{\spa{t}\spb{i}}_{\spa{a}\spb{b}} = &\tau^{\spb{i}}_{\spb{b}} t^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
-                                      +t^{\spa{t}}_{\spa{b}} t^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}
-                                      +t^{\spa{i}}_{\spa{u}} t^{\spa{t}\spb{u}}_{\spa{b}\spb{a}}
-                        \blue{\cancel{+t^{\spb{u}}_{\spb{a}} t^{\spa{i}\spa{t}}_{\spa{u}\spa{b}}}},\\
-\magenta{M^{\spa{i}\spb{u}}_{\spa{b}\spb{a}}} = &\magenta{\tau^{\spa{i}}_{\spa{b}} t^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}
-                                                +t^{\spb{u}}_{\spb{b}} t^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}
-                                                +t^{\spb{i}}_{\spb{t}} t^{\spa{t}\spb{u}}_{\spa{a}\spb{b}}},\\
-M^{\spa{i}\spb{j}}_{\spa{a}\spb{b}} = &-\tau^{\spb{j}}_{\spb{b}} (t^{\spb{u}}_{\spb{a}} t^{\spa{t}\spb{i}}_{\spa{u}\spb{t}}
-                                      +t^{\spb{i}}_{\spb{t}} t^{\spa{t}\spb{u}}_{\spa{u}\spb{a}})
-                                \blue{-\tau^{\spa{i}}_{\spa{a}}(t^{\spa{j}\spb{u}}_{\spa{u}\spb{m}} t^{\spa{t}}_{\spa{b}}
-                                      +t^{\spa{t}\spb{u}}_{\spa{b}\spb{t}} t^{\spa{j}}_{\spa{u}})} \nonumber \\
-                                     &+t^{\spb{i}}_{\spb{t}} t^{\spb{u}}_{\spb{a}} t^{\spa{t}\spa{j}}_{\spa{u}\spa{b}} 
-                                      +t^{\spa{t}}_{\spa{b}} t^{\spa{j}}_{\spa{u}} t^{\spb{u}\spb{i}}_{\spb{t}\spb{a}}
-                                      -t^{\spa{j}}_{\spa{u}} t^{\spb{u}}_{\spb{a}} t^{\spa{m}\spb{i}}_{\spa{b}\spb{t}}
-                                      -t^{\spa{t}}_{\spa{b}} t^{\spb{i}}_{\spb{t}} t^{\spa{j}\spb{u}}_{\spa{u}\spb{a}} \nonumber \\
+M^{\spa{i}\spb{j}}_{\spa{u}\spb{a}} = &-\tau^{\spb{j}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
+                                       -T^{\spa{j}}_{\spa{u}} T^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}
+                                       -T^{\spa{t}}_{\spa{a}} \tau^{\spa{j}\spb{i}}_{\spa{u}\spb{t}} 
+                         \blue{\cancel{-T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spa{j}}_{\spa{a}\spa{u}}}},\\
+\magenta{M^{\spa{j}\spb{i}}_{\spa{a}\spb{t}}} = &\magenta{-\tau^{\spa{j}}_{\spa{a}} T^{\spa{i}\spb{u}}_{\spa{u}\spb{t}} 
+                                                -T^{\spb{j}}_{\spb{t}} T^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}
+                                                -T^{\spb{u}}_{\spb{a}} \tau^{\spa{i}\spb{j}}_{\spa{u}\spb{t}}
+                                        \cancel{-T^{\spa{i}}_{\spa{u}} T^{\spb{j}\spb{u}}_{\spb{t}\spb{a}}}}, \\
+M^{\spa{t}\spb{i}}_{\spa{a}\spb{b}} = &\tau^{\spb{i}}_{\spb{b}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
+                                      +T^{\spa{t}}_{\spa{b}} T^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}
+                                      +T^{\spa{i}}_{\spa{u}} \tau^{\spa{t}\spb{u}}_{\spa{b}\spb{a}}
+                        \blue{\cancel{+T^{\spb{u}}_{\spb{a}} T^{\spa{i}\spa{t}}_{\spa{u}\spa{b}}}},\\
+\magenta{M^{\spa{i}\spb{u}}_{\spa{b}\spb{a}}} = &\magenta{\tau^{\spa{i}}_{\spa{b}} T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}
+                                                +T^{\spb{u}}_{\spb{b}} T^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}
+                                                +T^{\spb{i}}_{\spb{t}} \tau^{\spa{t}\spb{u}}_{\spa{a}\spb{b}}
+                                        \cancel{+T^{\spa{t}}_{\spa{a}} T^{\spb{i}\spb{u}}_{\spb{t}\spb{b}}}},\\
+M^{\spa{i}\spb{j}}_{\spa{a}\spb{b}} = &-\tau^{\spb{j}}_{\spb{b}} (T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}}
+                                      +T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}})
+                                \blue{-\tau^{\spa{i}}_{\spa{a}}(T^{\spa{j}\spb{u}}_{\spa{u}\spb{t}} T^{\spa{t}}_{\spa{b}}
+                                      +T^{\spa{t}\spb{u}}_{\spa{b}\spb{t}} T^{\spa{j}}_{\spa{u}})} \nonumber \\
+                                     &+T^{\spb{i}}_{\spb{t}} T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spa{j}}_{\spa{u}\spa{b}} 
+                                      +T^{\spa{t}}_{\spa{b}} T^{\spa{j}}_{\spa{u}} T^{\spb{u}\spb{i}}_{\spb{t}\spb{a}}
+                                      -T^{\spa{j}}_{\spa{u}} T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{b}\spb{t}}
+                                      -T^{\spa{t}}_{\spa{b}} T^{\spb{i}}_{\spb{t}} T^{\spa{j}\spb{u}}_{\spa{u}\spb{a}} \nonumber \\
                                      &-\tau^{\spa{j}\spb{i}}_{\spa{u}\spb{t}} \tau^{\spa{t}\spb{u}}_{\spa{b}\bar{a}}
-                                      +t^{\spa{j}\spb{u}}_{\spa{u}\spb{t}} t^{\spa{t}\spb{i}}_{\spa{b}\spb{a}}
-                                      +t^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} t^{\blue{\spa{j}\spb{u}}}_{\spa{b}\spb{a}} 
-                                      +t^{\spa{t}\spb{u}}_{\spa{b}\spb{t}} t^{\spa{j}\spb{i}}_{\spa{u}\spb{a}} \nonumber \\
-                                     &+t^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} t^{\spa{j}\spb{i}}_{\spa{b}\spb{t}} 
-                                \blue{-t^{\spa{t}\spa{j}}_{\spa{u}\spa{b}} t^{\spb{u}\spb{i}}_{\spb{t}\spb{a}}}
-                                      -t^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} t^{\spa{j}\spb{u}}_{\spa{b}\spb{t}} 
-                                      -t^{\spa{j}\spb{u}}_{\spa{u}\spb{a}} t^{\spa{t}\spb{i}}_{\spa{b}\spb{t}},\\
-M^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} = &t^{\spa{i}}_{\spa{u}},\\
-\magenta{M^{\spa{i}\spb{u}}_{\spa{u}\spb{t}}} = &\magenta{t^{\spb{i}}_{\spb{t}}}, \\
+                                      +T^{\spa{j}\spb{u}}_{\spa{u}\spb{t}} T^{\spa{t}\spb{i}}_{\spa{b}\spb{a}}
+                                      +T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} T^{\blue{\spa{j}\spb{u}}}_{\spa{b}\spb{a}} 
+                                      +T^{\spa{t}\spb{u}}_{\spa{b}\spb{t}} T^{\spa{j}\spb{i}}_{\spa{u}\spb{a}} \nonumber \\
+                                     &+T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} T^{\spa{j}\spb{i}}_{\spa{b}\spb{t}} 
+                                \blue{-T^{\spa{t}\spa{j}}_{\spa{u}\spa{b}} T^{\spb{u}\spb{i}}_{\spb{t}\spb{a}}}
+                                      -T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} T^{\spa{j}\spb{u}}_{\spa{b}\spb{t}} 
+                                      -T^{\spa{j}\spb{u}}_{\spa{u}\spb{a}} T^{\spa{t}\spb{i}}_{\spa{b}\spb{t}},\\
+M^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} = &T^{\spa{i}}_{\spa{u}},\\
+\magenta{M^{\spa{i}\spb{u}}_{\spa{u}\spb{t}}} = &\magenta{T^{\spb{i}}_{\spb{t}}}, \\
 M^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} = &\tau^{\spa{i}\spa{t}}_{\spa{u}\spa{a}}, \\
 \magenta{M^{\spa{i}\spb{u}}_{\spa{a}\spb{t}}} = &\magenta{\tau^{\spb{i}\spb{u}}_{\spb{t}\spb{a}}}, \\
 M^{\spa{t}\spb{i}}_{\spa{a}\spb{t}} = &\tau^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}, \\
 \magenta{M^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}} = &\magenta{\tau^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}},\\
-M^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} = &-t^{\spa{t}}_{\spa{a}},\\
-\magenta{M^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}} = &\magenta{-t^{\spb{u}}_{\spb{a}}},\\
+M^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} = &-T^{\spa{t}}_{\spa{a}},\\
+\magenta{M^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}} = &\magenta{-T^{\spb{u}}_{\spb{a}}},\\
 M^{\spa{i}\spb{j}}_{\spa{u}\spb{t}} = &-\tau^{\spa{j}\spb{i}}_{\spa{u}\spb{t}}, \\
 M^{\spa{t}\spb{u}}_{\spa{a}\spb{b}} = &-\tau^{\spa{t}\spb{u}}_{\spa{b}\spb{a}}.
 \end{align}
diff --git a/src/cc.jl b/src/cc.jl
index e420b76..8e73de2 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1828,7 +1828,8 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
       @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1b[morbb,occcoreb][j]
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
       @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T1b[virtualsb,norbb][a]
-      # @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i] #strange term
+      # @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
+      # @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2b[morbb,virtualsb,occcoreb,norbb][a,j] * T1a[norba,occcorea][i]
 
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * TT1b[virtualsb,occcoreb][b,i]
       @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,norbb][a] * TT1a[virtualsa,occcorea][b,i]
@@ -1836,7 +1837,8 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
       @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
       @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2tab[virtualsa,virtualsb,morba,norbb][a,b] * T1b[morbb,occcoreb][i] 
-      # @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a] #strange term
+      # @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
+      # @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2b[morbb,virtualsb,occcoreb,norbb][b,i] * T1a[virtualsa,morba][a]
 
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1b[virtualsb,occcoreb][b,j]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][j] * T1a[virtualsa,morba][b] * TT1a[virtualsa,occcorea][a,i]

From f3174743e90dfa2a5fa6c92e3c188b59f50fc231 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Tue, 19 Dec 2023 15:10:15 +0100
Subject: [PATCH 188/213] Add option to select starting guess for BOHF
 calculations

---
 src/ElemCo.jl         | 21 ++++++++--
 src/bohf.jl           | 94 +++++++++++++++++++++++++++++++++++++++++--
 test/h2o_anion_st1.jl | 23 +++++++++++
 test/runtests.jl      |  2 +-
 4 files changed, 131 insertions(+), 9 deletions(-)
 create mode 100644 test/h2o_anion_st1.jl

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 5365c1a..3b7554d 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -409,7 +409,7 @@ macro bouhf()
 end
 
 """
-    @transform_ints(type)
+    @transform_ints(type="")
 
   Rotate FCIDump integrals using [`WfOptions.orb`](@ref ECInfos.WfOptions) as transformation 
   matrices.
@@ -419,7 +419,7 @@ end
   the bi-orthogonal orbitals are used and the left transformation matrix is
   read from [`WfOptions.orb`](@ref ECInfos.WfOptions)*[`WfOptions.left`](@ref ECInfos.WfOptions).
 """
-macro transform_ints(type)
+macro transform_ints(type="")
   strtype=replace("$type", " " => "")
   return quote
     $(esc(:@tryECinit))
@@ -429,8 +429,10 @@ macro transform_ints(type)
     CMOr = load($(esc(:EC)), $(esc(:EC)).options.wf.orb)
     if $(esc(strtype)) ∈ ["bo", "BO", "bi-orthogonal", "Bi-orthogonal", "biorth", "biorthogonal", "Biorthogonal"]
       CMOl = load($(esc(:EC)), $(esc(:EC)).options.wf.orb*$(esc(:EC)).options.wf.left)
-    else
+    elseif $(esc(strtype)) == ""
       CMOl = CMOr
+    else
+      error("Unknown type in @transform_ints: ", $(esc(strtype)))
     end
     transform_fcidump($(esc(:EC)).fd, CMOl, CMOr)
   end
@@ -497,7 +499,18 @@ end
 """
 function is_closed_shell(EC::ECInfo)
   SP = EC.space
-  return (SP['o'] == SP['O'] && !EC.fd.uhf)
+  SP_changed = false
+  if !haskey(SP, 'o') || !haskey(SP, 'O')
+    SP_save = save_space(EC)
+    setup_space_fd!(EC)
+    SP_changed = true
+    SP = EC.space
+  end
+  cs = (SP['o'] == SP['O'] && !EC.fd.uhf)
+  if SP_changed
+    restore_space!(EC, SP_save)
+  end
+  return cs
 end
 
 """ 
diff --git a/src/bohf.jl b/src/bohf.jl
index 3689ab3..1a7915f 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -11,6 +11,94 @@ using ..ElemCo.FockFactory
 using ..ElemCo.DIIS
 
 export bohf, bouhf
+export guess_boorb
+
+"""
+    guess_boorb(EC::ECInfo, guess::Symbol, uhf=false)
+
+  Calculate starting guess for BO-MO coefficients (left and right).
+  Type of initial guess for MO coefficients is given by `guess`.
+  `uhf` indicates whether the calculation is restricted or unrestricted.
+
+  See [`ScfOptions.guess`](@ref ECInfos.ScfOptions) for possible values.
+  (Note: `:SAD`` is not possible here and will be replaced by identity matrix!)
+"""
+function guess_boorb(EC::ECInfo, guess::Symbol, uhf=false)
+  if EC.fd.uhf
+    @assert uhf
+  end
+  if guess == :HCORE || guess == :hcore
+    cMOr = guess_bo_hcore(EC, uhf)
+  elseif guess == :I || guess == :i || guess == :IDENTITY || guess == :identity
+    cMOr = guess_bo_identity(EC, uhf)
+  elseif guess == :SAD || guess == :sad
+    println("Warning: SAD guess not possible for BO-HF, using identity matrix instead!")
+    cMOr = guess_bo_identity(EC, uhf)
+  elseif guess == :GWH || guess == :gwh
+    cMOr = guess_bo_gwh(EC, uhf)
+  elseif guess == :ORB || guess == :orb
+    cMOr = load(EC,EC.options.wf.orb)
+  else
+    error("Unknown guess for MO coefficients: ", guess)
+  end
+  if uhf
+    cMOl = Any[0.0, 0.0]
+    for ispin = 1:2
+      cMOl[ispin] = (inv(cMOr[ispin]))'
+    end
+  else
+    cMOl = (inv(cMOr))'
+  end
+  return cMOl, cMOr
+end
+
+"""
+    guess_bo_hcore(EC::ECInfo, uhf)
+
+  Guess BO-MO coefficients (right) from core Hamiltonian.
+"""
+function guess_bo_hcore(EC::ECInfo, uhf)
+  if uhf
+    spins = [:α, :β]
+    if !EC.fd.uhf
+      spins = [:α, :α]
+    end
+    CMOr_final = Any[0.0, 0.0]
+  else
+    spins = [:α]
+  end
+  isp = 1
+  for spin in spins
+    hsmall = integ1(EC.fd, spin)
+    ϵ,cMOr = eigen(hsmall)
+    rotate_eigenvectors_to_real!(cMOr,ϵ)
+    if uhf
+      CMOr_final[isp] = cMOr
+    else
+      CMOr_final = cMOr
+    end
+    isp += 1
+  end
+  return CMOr_final
+end
+
+"""
+    guess_bo_identity(EC::ECInfo, uhf)
+
+  Guess BO-MO coefficients (right) from identity matrix.
+"""
+function guess_bo_identity(EC::ECInfo, uhf)
+  norb = length(EC.space[':'])
+  if uhf
+    return Any[Matrix{Float64}(I, norb, norb), Matrix{Float64}(I, norb, norb)]
+  else
+    return Matrix{Float64}(I, norb, norb)
+  end
+end
+
+function guess_bo_gwh(EC::ECInfo, uhf)
+  error("not implemented yet")
+end
 
 """ 
     bohf(EC::ECInfo)
@@ -26,8 +114,7 @@ function bohf(EC::ECInfo)
   diis = Diis(EC)
   thren = sqrt(EC.options.scf.thr)*0.1
   Enuc = EC.fd.int0
-  cMOl = Matrix{Float64}(I, norb, norb)
-  cMOr = Matrix{Float64}(I, norb, norb)
+  cMOl, cMOr = guess_boorb(EC, EC.options.scf.guess, false)
   ϵ = zeros(norb)
   hsmall = integ1(EC.fd,:α)
   EHF = 0.0
@@ -88,8 +175,7 @@ function bouhf(EC::ECInfo)
   thren = sqrt(EC.options.scf.thr)*0.1
   Enuc = EC.fd.int0
   # 1: alpha, 2: beta (cMOs can become complex(?))
-  cMOl = Any[Matrix{Float64}(I, norb, norb), Matrix{Float64}(I, norb, norb)]
-  cMOr = deepcopy(cMOl)
+  cMOl, cMOr = guess_boorb(EC, EC.options.scf.guess, true)
   ϵ = Any[zeros(norb), zeros(norb)]
   hsmall = [integ1(EC.fd,:α), integ1(EC.fd,:β)]
   EHF = 0.0
diff --git a/test/h2o_anion_st1.jl b/test/h2o_anion_st1.jl
new file mode 100644
index 0000000..2acc65e
--- /dev/null
+++ b/test/h2o_anion_st1.jl
@@ -0,0 +1,23 @@
+using ElemCo
+
+@testset "H2O Open-Shell ST Test" begin
+epsilon    =   1.e-6
+EHF_test   = -76.150793582159
+EMP2_test  =  -0.073645765995
+ECCSD_test =  -0.086578672000
+EDCSD_test =  -0.087143018852
+
+fcidump = joinpath(@__DIR__,"H2O_ST1.FCIDUMP")
+
+@opt wf charge=-1
+@bohf
+@transform_ints biorthogonal
+EHF, EMP2, ECCSD = @cc ccsd
+@test abs(EHF-EHF_test) < epsilon
+@test abs(EMP2-EMP2_test) < epsilon
+@test abs(ECCSD-ECCSD_test) < epsilon
+
+EHF, EMP2, EDCSD = @cc dcsd
+@test abs(EDCSD-EDCSD_test) < epsilon
+
+end
diff --git a/test/runtests.jl b/test/runtests.jl
index 7758c40..8ed6cfe 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -12,7 +12,7 @@ end
 
 @testset verbose = true "FCIDUMP Calculations" begin
 
-tests = ["h2o", "h2o_st1", "h2o_cation", "2d_cc"]
+tests = ["h2o", "h2o_st1", "h2o_cation", "h2o_anion_st1", "2d_cc"]
 for test in tests
   if runall || test in ARGS
     include(test*".jl")

From 4c695b0134138139ab5b9044b535aa9176aada7a Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 20 Dec 2023 15:26:06 +0100
Subject: [PATCH 189/213] Fix complex orbitals in bohf

---
 src/bohf.jl | 14 ++------------
 1 file changed, 2 insertions(+), 12 deletions(-)

diff --git a/src/bohf.jl b/src/bohf.jl
index 1a7915f..2ee0fe5 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -145,12 +145,7 @@ function bohf(EC::ECInfo)
   end
   # check MOs to be real
   rotate_eigenvectors_to_real!(cMOr,ϵ)
-  #cMOr_real = real.(cMOr)    
-  #if sum(abs2,cMOr) - sum(abs2,cMOr_real) > EC.options.scf.imagtol
-    #println("Large imaginary part in orbital coefficients neglected!")
-    #println("Difference between squared norms:",sum(abs2,cMOr)-sum(abs2,cMOr_real))
-  #end
-  #cMOr = cMOr_real
+  cMOr = real.(cMOr)
   cMOl = (inv(cMOr))'
   println("BO-HF energy: ", EHF)
   flush(stdout)
@@ -215,12 +210,7 @@ function bouhf(EC::ECInfo)
   # check MOs to be real
   for ispin = 1:2
     rotate_eigenvectors_to_real!(cMOr[ispin],ϵ[ispin])
-    #cMOr_real = real.(cMOr[ispin])    
-    #if sum(abs2,cMOr[ispin]) - sum(abs2,cMOr_real) > EC.options.scf.imagtol
-      #println("Large imaginary part in orbital coefficients neglected!")
-      #println("Difference between squared norms:",sum(abs2,cMOr[ispin])-sum(abs2,cMOr_real))
-    #end
-    #cMOr[ispin] = cMOr_real
+    cMOr[ispin] = real.(cMOr[ispin])
     cMOl[ispin] = (inv(cMOr[ispin]))'
   end
   println("BO-UHF energy: ", EHF)

From 73c84db9c64f396019573ccf988583a99c6be806 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 20 Dec 2023 15:45:52 +0100
Subject: [PATCH 190/213] Put parentheses around scalar contractions to please
 new TensorOperations

Aparently the current new version of TensorOperations has problems to parse
something like
`@tensoropt A = 0.5 * B[i,j]*C[i,j]`
which can be fixed by putting parentheses around the tensor contraction:
`@tensoropt A = 0.5 * (B[i,j]*C[i,j])`
---
 src/bohf.jl     |  2 +-
 src/cc.jl       | 18 +++++++++---------
 src/cc_tests.jl |  2 +-
 src/cctools.jl  |  4 ++--
 src/dfhf.jl     |  2 +-
 5 files changed, 14 insertions(+), 14 deletions(-)

diff --git a/src/bohf.jl b/src/bohf.jl
index 2ee0fe5..d83d040 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -186,7 +186,7 @@ function bouhf(EC::ECInfo)
     for (ispin, sp) = enumerate(['o', 'O'])
       den = gen_density_matrix(EC, cMOl[ispin], cMOr[ispin], SP[sp])
       fhsmall = fock[ispin] + hsmall[ispin]
-      @tensoropt efh = 0.5 * den[p,q] * fhsmall[p,q]
+      @tensoropt efh = 0.5 * (den[p,q] * fhsmall[p,q])
       efhsmall[ispin] = efh
       Δfock[ispin] = den'*fock[ispin] - fock[ispin]*den'
       var += sum(abs2,Δfock[ispin])
diff --git a/src/cc.jl b/src/cc.jl
index 8e73de2..2ea7284 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -78,7 +78,7 @@ function calc_singles_energy(EC::ECInfo, T1; fock_only=false)
     if !fock_only
       @tensoropt ET1 += (2.0*T1[a,i]*T1[b,j]-T1[b,i]*T1[a,j])*ints2(EC,"oovv")[i,j,a,b]
     end
-    @tensoropt ET1 += 2.0*T1[a,i] * load(EC,"f_mm")[SP['o'],SP['v']][i,a]
+    @tensoropt ET1 += 2.0*(T1[a,i] * load(EC,"f_mm")[SP['o'],SP['v']][i,a])
   end
   return ET1
 end
@@ -93,10 +93,10 @@ function calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false)
   ET1 = 0.0
   if !fock_only
     if length(T1a) > 0
-      @tensoropt ET1 += 0.5*(T1a[a,i]*T1a[b,j]-T1a[b,i]*T1a[a,j])*ints2(EC,"oovv")[i,j,a,b]
+      @tensoropt ET1 += 0.5*((T1a[a,i]*T1a[b,j]-T1a[b,i]*T1a[a,j])*ints2(EC,"oovv")[i,j,a,b])
     end
     if length(T1b) > 0
-      @tensoropt ET1 += 0.5*(T1b[a,i]*T1b[b,j]-T1b[b,i]*T1b[a,j])*ints2(EC,"OOVV")[i,j,a,b]
+      @tensoropt ET1 += 0.5*((T1b[a,i]*T1b[b,j]-T1b[b,i]*T1b[a,j])*ints2(EC,"OOVV")[i,j,a,b])
       if length(T1a) > 0
         @tensoropt ET1 += T1a[a,i]*T1b[b,j]*ints2(EC,"oOvV")[i,j,a,b]
       end
@@ -128,8 +128,8 @@ end
 """
 function calc_doubles_energy(EC::ECInfo, T2a, T2b, T2ab)
   @tensoropt begin
-    ET2 = 0.5*T2a[a,b,i,j] * ints2(EC,"oovv")[i,j,a,b]
-    ET2 += 0.5*T2b[a,b,i,j] * ints2(EC,"OOVV")[i,j,a,b]
+    ET2 = 0.5*(T2a[a,b,i,j] * ints2(EC,"oovv")[i,j,a,b])
+    ET2 += 0.5*(T2b[a,b,i,j] * ints2(EC,"OOVV")[i,j,a,b])
     ET2 += T2ab[a,b,i,j] * ints2(EC,"oOvV")[i,j,a,b]
   end
   return ET2
@@ -174,7 +174,7 @@ function calc_hylleraas4spincase(EC::ECInfo, o1, v1, o2, v2, T1, T2, R1, R2, fov
   end
   @tensoropt begin
     int2[i,j,a,b] += fac*R2[a,b,i,j]
-    ET2 = fac*T2[a,b,i,j] * int2[i,j,a,b]
+    ET2 = fac*(T2[a,b,i,j] * int2[i,j,a,b])
   end
   if length(T1) > 0
     mo = space4spin('m', isalphaspin(o1,o1))
@@ -1097,7 +1097,7 @@ function calc_pertT(EC::ECInfo; save_t3=false)
           X[abc] /= ϵo[i] + ϵo[j] + ϵo[k] - ϵv[a] - ϵv[b] - ϵv[c]
         end
 
-        @tensoropt Enb3 += fac * Kijk[a,b,c] * X[a,b,c]
+        @tensoropt Enb3 += fac * (Kijk[a,b,c] * X[a,b,c])
         
         vv_jk = @view vv_oo[:,:,j,k]
         vv_ik = @view vv_oo[:,:,i,k]
@@ -1234,7 +1234,7 @@ function calc_ΛpertT(EC::ECInfo)
           Kijk[a,b,c] -= U2j[c,b,l] * ov_ki[l,a]
           Kijk[a,b,c] -= U2k[b,c,l] * ov_ji[l,a]
         end
-        @tensoropt Enb3 += fac * Kijk[a,b,c] * X[a,b,c]
+        @tensoropt Enb3 += fac * (Kijk[a,b,c] * X[a,b,c])
         
         vv_jk = @view vv_oo[:,:,j,k]
         vv_ik = @view vv_oo[:,:,i,k]
@@ -1251,7 +1251,7 @@ function calc_ΛpertT(EC::ECInfo)
     end
   end
   # singles contribution
-  @tensoropt En3 = 0.5 * U1[a,i] * IntX[a,i]
+  @tensoropt En3 = 0.5 * (U1[a,i] * IntX[a,i])
   # fock contribution
   fov = load(EC,"f_mm")[EC.space['o'],EC.space['v']]
   @tensoropt En3 += fov[i,a] * IntY[a,i]
diff --git a/src/cc_tests.jl b/src/cc_tests.jl
index 6aaaf57..3d9aa28 100644
--- a/src/cc_tests.jl
+++ b/src/cc_tests.jl
@@ -42,7 +42,7 @@ end
 function test_add_to_singles_and_doubles_residuals(R1, R2, T1, T2) 
   @tensoropt ETb3 = (2.0*T2[a,b,i,j] - T2[b,a,i,j]) * R2[a,b,i,j]
   println("ETb3: ",ETb3)
-  @tensoropt ETT1 = 2.0*T1[a,i] * R1[a,i]
+  @tensoropt ETT1 = 2.0*(T1[a,i] * R1[a,i])
   println("ETT1: ",ETT1)
 end
 
diff --git a/src/cctools.jl b/src/cctools.jl
index 8bdfcbd..6a4d188 100644
--- a/src/cctools.jl
+++ b/src/cctools.jl
@@ -264,8 +264,8 @@ end
 """
 function calc_doubles_norm(T2a, T2b, T2ab)
   @tensoropt begin
-    NormT2 = 0.25*T2a[a,b,i,j]*T2a[a,b,i,j]
-    NormT2 += 0.25*T2b[a,b,i,j]*T2b[a,b,i,j]
+    NormT2 = 0.25*(T2a[a,b,i,j]*T2a[a,b,i,j])
+    NormT2 += 0.25*(T2b[a,b,i,j]*T2b[a,b,i,j])
     NormT2 += T2ab[a,b,i,j]*T2ab[a,b,i,j]
   end
   return NormT2
diff --git a/src/dfhf.jl b/src/dfhf.jl
index abb81fd..a65b7bb 100644
--- a/src/dfhf.jl
+++ b/src/dfhf.jl
@@ -126,7 +126,7 @@ function dfuhf(EC::ECInfo)
     for (ispin, sp) = enumerate(['o', 'O'])
       den = gen_density_matrix(EC, cMO[ispin], cMO[ispin], SP[sp])
       fhsmall = fock[ispin] + hsmall
-      @tensoropt efh = 0.5 * den[p,q] * fhsmall[p,q]
+      @tensoropt efh = 0.5 * (den[p,q] * fhsmall[p,q])
       efhsmall[ispin] = efh
       Δfock[ispin] = sao*den'*fock[ispin] - fock[ispin]*den'*sao
       var += sum(abs2,Δfock[ispin])

From c8fe416efc427f28fdee1abda6d03fa1c53e77e8 Mon Sep 17 00:00:00 2001
From: thoschr <44579943+thoschr@users.noreply.github.com>
Date: Wed, 20 Dec 2023 16:13:52 +0100
Subject: [PATCH 191/213] Fix 2d cc (#100)

* proper antisymmetry + commented in the 4 terms in M2ab

* updated 2d_cc test

* updated equations with proper antisymmetry
---
 docs/equations/equations.pdf | Bin 194963 -> 193098 bytes
 docs/equations/equations.tex |  32 ++++++++++++++++------------
 src/cc.jl                    |  40 ++++++++++++++++++++++++++---------
 test/2d_cc.jl                |   2 +-
 4 files changed, 50 insertions(+), 24 deletions(-)

diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
index b71a80acfc6e0b746f75d121b05441a836cafcc0..bb6910ef069d80295d8c2d72111b9403afd28f32 100644
GIT binary patch
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diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
index 489165d..4c4f66e 100644
--- a/docs/equations/equations.tex
+++ b/docs/equations/equations.tex
@@ -7,6 +7,8 @@
 \newcommand{\red}[1]{{\color{red} #1}}
 \newcommand{\blue}[1]{{\color{blue} #1}}
 \newcommand{\magenta}[1]{{\color{magenta} #1}}
+\definecolor{pinegreen}{rgb}{0.0, 0.47, 0.44}
+\newcommand{\green}[1]{{\color{pinegreen} #1}}
 \usepackage[utf8]{inputenc}
 \usepackage{listings}
 \usepackage{hyperref}
@@ -483,6 +485,7 @@ \chapter{Two determinant coupled cluster}
 Differences because of fixed typos or other reasons are coloured \blue{blue}.
 Terms we have added to ensure energy invariance with respect to the reference choice 
 and which are not explicitly listed in Ref.\cite{szalay94} are coloured \magenta{magenta}.
+Terms we have added to ensure proper antisymmetry and which are not explicitly listed in Ref.\cite{szalay94} are coloured \green{green}.
 \begin{align}
 R^i_a &= < {}^A\Phi^i_a |\op H_N e^{\op T_A} | {}^A \Phi >_C - \left( < {}^A\Phi^i_a | e^{\op T_B} | {}^B\Phi ><{}^B\Phi | \op H_N e^{\op T_A} | {}^A \Phi> \right)_C \NL
       &\equiv < {}^A\Phi^i_a | \op H_N e^{\op T_A} | {}^A \Phi >_C + M^i_a W = 0,
@@ -513,20 +516,23 @@ \chapter{Two determinant coupled cluster}
 \end{align}
 The all alpha part of the doubles part is built as follows,
 \begin{align}
-M^{\spa{i}\spa{j}}_{\spa{u}\spa{a}} = &-\tau^{\spa{j}}_{\spa{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
-                                       +\tau^{\spa{i}}_{\spa{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
-                                       -T^{\spb{j}}_{\spb{t}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} 
-                                       +T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{a}}, \\
-M^{\spa{t}\spa{i}}_{\spa{a}\spa{b}} = &\tau^{\spa{i}}_{\spa{b}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
-                                      -\tau^{\spa{i}}_{\spa{a}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{b}} 
-                                      +T^{\spb{u}}_{\spb{b}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} 
-                                      -T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{b}}, \\
+M^{\spa{i}\spa{j}}_{\spa{u}\spa{a}} = &\asop{ij} \tau^{\spa{i}}_{\spa{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
+                                       +\asop{ij} T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{a}}, \\
+\green{M^{\spa{i}\spa{j}}_{\spa{a}\spa{u}}} = &\green{-\asop{ij} \tau^{\spa{i}}_{\spa{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
+                                       -\asop{ij} T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{a}}}, \\
+M^{\spa{t}\spa{i}}_{\spa{a}\spa{b}} = &\asop{ab} \tau^{\spa{i}}_{\spa{b}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
+                                      +\asop{ab} T^{\spb{u}}_{\spb{b}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} , \\
+\green{M^{\spa{i}\spa{t}}_{\spa{a}\spa{b}}} = &\green{-\asop{ab} \tau^{\spa{i}}_{\spa{b}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
+                                      -\asop{ab} T^{\spb{u}}_{\spb{b}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}} , \\
 M^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} = &-\ASop{ij}{ab} \tau^{\spa{j}}_{\spa{b}} \left( T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
                                        +T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} \right)
                                        -\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} \left( \tau^{\spb{u}\spb{i}}_{\spb{t}\spb{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{b}} \right) \nonumber \\
                                       &-\asop{\spa{i}\spa{j}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{b}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
                                        -\asop{ab} T^{\spb{i}\spb{j}}_{\spb{t}\spb{a}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{b}}, \\
-M^{\spa{i}\spa{t}}_{\spa{a}\spa{u}} = &-T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}. 
+M^{\spa{i}\spa{t}}_{\spa{a}\spa{u}}         = &-T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}, \\
+\green{M^{\spa{t}\spa{i}}_{\spa{a}\spa{u}}} = &\green{T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}}, \\
+\green{M^{\spa{i}\spa{t}}_{\spa{u}\spa{a}}} = &\green{T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}}, \\
+\green{M^{\spa{t}\spa{i}}_{\spa{u}\spa{a}}} = &\green{-T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}}.
 \end{align}
 The all beta part of the doubles $M$ tensor is obtained from the all alpha part analogously to the presented singles $M$ tensor. \newline
 The alpha beta part is calculated as follows,
@@ -534,19 +540,19 @@ \chapter{Two determinant coupled cluster}
 M^{\spa{i}\spb{j}}_{\spa{u}\spb{a}} = &-\tau^{\spb{j}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
                                        -T^{\spa{j}}_{\spa{u}} T^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}
                                        -T^{\spa{t}}_{\spa{a}} \tau^{\spa{j}\spb{i}}_{\spa{u}\spb{t}} 
-                         \blue{\cancel{-T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spa{j}}_{\spa{a}\spa{u}}}},\\
+                                       -T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spa{j}}_{\spa{a}\spa{u}},\\
 \magenta{M^{\spa{j}\spb{i}}_{\spa{a}\spb{t}}} = &\magenta{-\tau^{\spa{j}}_{\spa{a}} T^{\spa{i}\spb{u}}_{\spa{u}\spb{t}} 
                                                 -T^{\spb{j}}_{\spb{t}} T^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}
                                                 -T^{\spb{u}}_{\spb{a}} \tau^{\spa{i}\spb{j}}_{\spa{u}\spb{t}}
-                                        \cancel{-T^{\spa{i}}_{\spa{u}} T^{\spb{j}\spb{u}}_{\spb{t}\spb{a}}}}, \\
+                                                -T^{\spa{i}}_{\spa{u}} T^{\spb{j}\spb{u}}_{\spb{t}\spb{a}}}, \\
 M^{\spa{t}\spb{i}}_{\spa{a}\spb{b}} = &\tau^{\spb{i}}_{\spb{b}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
                                       +T^{\spa{t}}_{\spa{b}} T^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}
                                       +T^{\spa{i}}_{\spa{u}} \tau^{\spa{t}\spb{u}}_{\spa{b}\spb{a}}
-                        \blue{\cancel{+T^{\spb{u}}_{\spb{a}} T^{\spa{i}\spa{t}}_{\spa{u}\spa{b}}}},\\
+                                      +T^{\spb{u}}_{\spb{a}} T^{\spa{i}\spa{t}}_{\spa{u}\spa{b}},\\
 \magenta{M^{\spa{i}\spb{u}}_{\spa{b}\spb{a}}} = &\magenta{\tau^{\spa{i}}_{\spa{b}} T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}
                                                 +T^{\spb{u}}_{\spb{b}} T^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}
                                                 +T^{\spb{i}}_{\spb{t}} \tau^{\spa{t}\spb{u}}_{\spa{a}\spb{b}}
-                                        \cancel{+T^{\spa{t}}_{\spa{a}} T^{\spb{i}\spb{u}}_{\spb{t}\spb{b}}}},\\
+                                                +T^{\spa{t}}_{\spa{a}} T^{\spb{i}\spb{u}}_{\spb{t}\spb{b}}},\\
 M^{\spa{i}\spb{j}}_{\spa{a}\spb{b}} = &-\tau^{\spb{j}}_{\spb{b}} (T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}}
                                       +T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}})
                                 \blue{-\tau^{\spa{i}}_{\spa{a}}(T^{\spa{j}\spb{u}}_{\spa{u}\spb{t}} T^{\spa{t}}_{\spa{b}}
diff --git a/src/cc.jl b/src/cc.jl
index 2ea7284..8a5ce2d 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1727,14 +1727,22 @@ function calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab,activeorbs)
     @tensoropt T2t[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
 
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][j] * T1[virtualsa,occcorea][a,i]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += T2ab[norba,virtualsb,morba,occcoreb][a,j] * T1b[morbb,occcoreb][i]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
 
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
 
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
@@ -1757,8 +1765,10 @@ function calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab,activeorbs)
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][b] * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][b] * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
 
-
   @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[virtualsa,norba,morba,occcorea][a,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[norba,virtualsa,occcorea,morba][a,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[norba,virtualsa,morba,occcorea][a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i]
   return M2
 end
 
@@ -1774,14 +1784,22 @@ function calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab,activeorbs)
     @tensoropt T2t[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
 
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T1[virtualsa,occcorea][a,i]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,j] * T1a[morbb,occcoreb][i]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
 
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
 
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
@@ -1805,6 +1823,9 @@ function calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab,activeorbs)
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
 
   @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[virtualsa,norba,morba,occcorea][a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[norba,virtualsa,occcorea,morba][a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i]
+  @tensoropt M2[norba,virtualsa,morba,occcorea][a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i]
   return M2
 end
 
@@ -1813,7 +1834,6 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
   occcorea, occcoreb = occcore
   virtualsa, virtualsb = virtuals
   M2 = zeros(Float64,size(T2ab))
-
   if length(T1a) > 0
     @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
     @tensoropt TT1a[a,i] := T1a[a,i] - T1b[a,i]
@@ -1828,8 +1848,8 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
       @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1b[morbb,occcoreb][j]
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
       @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T1b[virtualsb,norbb][a]
-      # @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
-      # @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2b[morbb,virtualsb,occcoreb,norbb][a,j] * T1a[norba,occcorea][i]
+      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
+      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2b[morbb,virtualsb,occcoreb,norbb][a,j] * T1a[norba,occcorea][i]
 
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * TT1b[virtualsb,occcoreb][b,i]
       @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,norbb][a] * TT1a[virtualsa,occcorea][b,i]
@@ -1837,8 +1857,8 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
       @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
       @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2tab[virtualsa,virtualsb,morba,norbb][a,b] * T1b[morbb,occcoreb][i] 
-      # @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
-      # @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2b[morbb,virtualsb,occcoreb,norbb][b,i] * T1a[virtualsa,morba][a]
+      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2b[morbb,virtualsb,occcoreb,norbb][b,i] * T1a[virtualsa,morba][a]
 
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1b[virtualsb,occcoreb][b,j]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][j] * T1a[virtualsa,morba][b] * TT1a[virtualsa,occcorea][a,i]
diff --git a/test/2d_cc.jl b/test/2d_cc.jl
index 6847eb2..2f50579 100644
--- a/test/2d_cc.jl
+++ b/test/2d_cc.jl
@@ -1,7 +1,7 @@
 using ElemCo
 @testset "Two-Determinant CCSD" begin
 epsilon    =   1.e-6
-td_ccsd_ref = -39.044634373453
+td_ccsd_ref = -39.044571446954
 
 fcidump = joinpath(@__DIR__,"CH2.3B1.DZP.ROHF.FCIDUMP")
 

From 36ff1af66b52c35c3436dc4168e16e02680fb0a9 Mon Sep 17 00:00:00 2001
From: thoschr <44579943+thoschr@users.noreply.github.com>
Date: Wed, 20 Dec 2023 18:51:38 +0100
Subject: [PATCH 192/213] fix fixed-reference (#101)

* fix fixed-reference

* fixed test
---
 src/cc.jl     | 2 +-
 test/2d_cc.jl | 4 ++++
 2 files changed, 5 insertions(+), 1 deletion(-)

diff --git a/src/cc.jl b/src/cc.jl
index 8a5ce2d..05b69f1 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1904,7 +1904,7 @@ end
 function calc_cc(EC::ECInfo, method::ECMethod)
   dc = (method.theory == "DC")
   tworef = has_spec(method, "2D")
-  fixref = has_spec(method, "FR")
+  fixref = (has_spec(method, "FRS") || has_spec(method, "FRT"))
   print_info(method_name(method))
   Amps, exc_ranges = starting_amplitudes(EC, method)
   singles, doubles, triples = exc_ranges[1:3]
diff --git a/test/2d_cc.jl b/test/2d_cc.jl
index 2f50579..ae010cf 100644
--- a/test/2d_cc.jl
+++ b/test/2d_cc.jl
@@ -2,6 +2,7 @@ using ElemCo
 @testset "Two-Determinant CCSD" begin
 epsilon    =   1.e-6
 td_ccsd_ref = -39.044571446954
+frt_ccsd_ref = -39.043778623741794
 
 fcidump = joinpath(@__DIR__,"CH2.3B1.DZP.ROHF.FCIDUMP")
 
@@ -9,4 +10,7 @@ EC = ElemCo.ECInfo()
 EHF, EMP2, ECC, W = ECdriver(EC, "2d-ccsd"; fcidump,occa="-2.1+1.3",occb="1.1+1.2+1.3")
 @test abs(ECC+EHF-W-td_ccsd_ref) < epsilon
 
+EHF, EMP2, ECC = ECdriver(EC, "frt-ccsd"; fcidump,occa="-2.1+1.3",occb="1.1+1.2+1.3")
+@test abs(ECC+EHF-frt_ccsd_ref) < epsilon
+
 end

From 24c02c14839f4f74de8e335d419496c7e13f7e25 Mon Sep 17 00:00:00 2001
From: thoschr <44579943+thoschr@users.noreply.github.com>
Date: Thu, 21 Dec 2023 12:27:47 +0100
Subject: [PATCH 193/213] 2d cc internal singles (#103)

* fix fixed-reference

* fixed test

* zero out internal singles

* corrected mistake and moved zero out of fr section

* do not zero out the internal singles residuum

* added remark about internal singles
---
 docs/equations/equations.pdf | Bin 193098 -> 194167 bytes
 docs/equations/equations.tex |   3 +++
 src/cc.jl                    |  19 ++++++++-----------
 3 files changed, 11 insertions(+), 11 deletions(-)

diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
index bb6910ef069d80295d8c2d72111b9403afd28f32..e8592b53e90b2e24f2dc650506f7186955e64f92 100644
GIT binary patch
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diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
index 4c4f66e..32929c5 100644
--- a/docs/equations/equations.tex
+++ b/docs/equations/equations.tex
@@ -584,6 +584,9 @@ \chapter{Two determinant coupled cluster}
 \begin{equation}
 W = R^{\spa{t}\spb{u}}_{\spa{u}\spb{t}}.
 \end{equation}
+The all internal singles $T^{\spa{t}}_{\spa{u}}$, $T^{\spb{u}}_{\spb{t}}$ and doubles $T^{\spa{t}\spb{u}}_{\spa{u}\spb{t}}$ coupled cluster amplitude 
+is set to zero at the beginning of every iteration.
+At the end of every iteration the all internal doubles residuum $R^{\spa{t}\spb{u}}_{\spa{u}\spb{t}}$ is set to zero, but \emph{not} the singles residuum.
 
 \addcontentsline{toc}{chapter}{Bibliography}
 \bibliography{references.bib}
diff --git a/src/cc.jl b/src/cc.jl
index 05b69f1..b881c6d 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1273,6 +1273,14 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=
   nvirtb = n_virtb_orbs(EC)
   norb = n_orbs(EC)
   linearized::Bool = false
+
+  if tworef
+    morba, norbb, morbb, norba = active_orbitals(EC)
+    T2ab[norba,morbb,morba,norbb] = 0.0
+    T1a[norba,morba] = 0.0
+    T1b[morbb,norbb] = 0.0
+  end
+
   if ndims(T1a) == 2
     if !EC.options.cc.use_kext
       error("open-shell CCSD only implemented with kext")
@@ -1283,11 +1291,6 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=
     pseudo_dressed_ints(EC,true)
   end
 
-  if tworef
-    morba, norbb, morbb, norba = active_orbitals(EC)
-    T2ab[norba,morbb,morba,norbb] = 0
-  end
-
   R1a = Float64[]
   R1b = Float64[]
 
@@ -1939,12 +1942,6 @@ function calc_cc(EC::ECInfo, method::ECMethod)
     elseif has_spec(method, "FRT")
       morba, norbb, morbb, norba = active_orbitals(EC)
       Amps[T2αβ][norba,morbb,morba,norbb] = -1.0
-    elseif has_spec(method, "2D")
-      morba, norbb, morbb, norba = active_orbitals(EC)
-      # println("T1a all internal: ", T1a[norba,morba])
-      # println("T1b all internal: ", T1b[morbb,norbb])
-      # T1a[norba,morba] = 0.0
-      # T1b[morbb,norbb] = 0.0
     end
     if do_sing
       NormT1 = calc_singles_norm(Amps[singles]...)

From dc9a192ca9d56fd3cbcef49ef3650c05a3df9910 Mon Sep 17 00:00:00 2001
From: dnkats <d.kats@fkf.mpg.de>
Date: Wed, 27 Dec 2023 18:30:27 +0100
Subject: [PATCH 194/213] Rename spec to prefix and suffix (#104)

---
 docs/equations/equations.pdf | Bin 194167 -> 205693 bytes
 src/ElemCo.jl                |   6 +--
 src/cc.jl                    |   8 ++--
 src/cc_lagrange.jl           |   2 +-
 src/ecmethods.jl             |  86 ++++++++++++++++++++++++-----------
 5 files changed, 67 insertions(+), 35 deletions(-)

diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
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diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 3b7554d..7dec282 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -646,13 +646,13 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     ecmethod = ecmethod_save # restore
 
     if closed_shell_method
-      if has_spec(ecmethod, "Λ")
+      if has_prefix(ecmethod, "Λ")
         calc_lm_cc(EC, ecmethod)
       end
       if ecmethod.exclevel[3] != :none
         do_full_t3 = (ecmethod.exclevel[3] ∈ [:full, :pertiter])
         save_pert_t3 = do_full_t3 && EC.options.cc.calc_t3_for_decomposition
-        if has_spec(ecmethod, "Λ")
+        if has_prefix(ecmethod, "Λ")
           @assert !save_pert_t3 "Saving perturbative triples not implemented for ΛCCSD(T)"
           ET3, ET3b = calc_ΛpertT(EC)
         else
@@ -674,7 +674,7 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     println()
     flush(stdout)
 
-    if has_spec(ecmethod, "2D")
+    if has_prefix(ecmethod, "2D")
       W = load(EC,"2d_ccsd_W")[1]
       @printf "%26s %16.12f \n" "$main_name singlet energy:" EHF+ECC+W
       @printf "%26s %16.12f \n" "$main_name triplet energy:" EHF+ECC-W
diff --git a/src/cc.jl b/src/cc.jl
index b881c6d..6f19797 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1906,8 +1906,8 @@ end
 """
 function calc_cc(EC::ECInfo, method::ECMethod)
   dc = (method.theory == "DC")
-  tworef = has_spec(method, "2D")
-  fixref = (has_spec(method, "FRS") || has_spec(method, "FRT"))
+  tworef = has_prefix(method, "2D")
+  fixref = (has_prefix(method, "FRS") || has_prefix(method, "FRT"))
   print_info(method_name(method))
   Amps, exc_ranges = starting_amplitudes(EC, method)
   singles, doubles, triples = exc_ranges[1:3]
@@ -1936,10 +1936,10 @@ function calc_cc(EC::ECInfo, method::ECMethod)
     NormR2 = calc_doubles_norm(Res[doubles]...)
     Eh = calc_hylleraas(EC, Amps..., Res...)
     update_doubles!(EC, Amps[doubles]..., Res[doubles]...)
-    if has_spec(method, "FRS")
+    if has_prefix(method, "FRS")
       morba, norbb, morbb, norba = active_orbitals(EC)
       Amps[T2αβ][norba,morbb,morba,norbb] = 1.0
-    elseif has_spec(method, "FRT")
+    elseif has_prefix(method, "FRT")
       morba, norbb, morbb, norba = active_orbitals(EC)
       Amps[T2αβ][norba,morbb,morba,norbb] = -1.0
     end
diff --git a/src/cc_lagrange.jl b/src/cc_lagrange.jl
index 3245203..bfc3600 100644
--- a/src/cc_lagrange.jl
+++ b/src/cc_lagrange.jl
@@ -317,7 +317,7 @@ function calc_lm_cc(EC::ECInfo, method::ECMethod)
   print_info(method_name(method)*" Lagrange multipliers")
   LMs, exc_ranges = starting_amplitudes(EC, method)
   singles, doubles, triples = exc_ranges[1:3]
-  if method.unrestricted
+  if is_unrestricted(method)
     @assert (length(singles) == 2) && (length(doubles) == 3) && (length(triples) == 4)
   else
     @assert (length(singles) == 1) && (length(doubles) == 1) && (length(triples) == 1)
diff --git a/src/ecmethods.jl b/src/ecmethods.jl
index 4642a74..186bb7b 100644
--- a/src/ecmethods.jl
+++ b/src/ecmethods.jl
@@ -4,12 +4,14 @@ using DocStringExtensions
 using ..ElemCo.Utils
 
 export ECMethod, method_name, max_full_exc
-export has_spec, set_spec!, is_unrestricted, set_unrestricted!
+export has_prefix, set_prefix!, is_unrestricted, set_unrestricted!
+export has_suffix, set_suffix!
 
 
 const ExcLevels = "SDTQP"
 
-const Specs4Methods = ["EOM-","2D-","FRS-","FRT-","Λ","U","R"]
+const Prefix4Methods = ["EOM-","2D-","FRS-","FRT-","Λ","U","R"]
+const Suffix4Methods = []
 
 """
     ECMethod
@@ -19,12 +21,12 @@ Description of the electron-correlation method
 $(FIELDS)
 """
 mutable struct ECMethod
-  """unrestricted calculation."""
-  unrestricted::Bool
   """theory level: `"MP"`, `"CC"`, `"DC"`."""
   theory::String
-  """specification of the methods, e.g., `"EOM"`, `"U"`, `"R"`, `"2D"`, `"FRS"`, `"FRT"`."""
-  specs::Vector{String}
+  """prefix of the methods, e.g., `"EOM"`, `"U"`, `"R"`, `"2D"`, `"FRS"`, `"FRT"`."""
+  prefix::Vector{String}
+  """suffix of the methods."""
+  suffix::Vector{String}
   """ excitation level for each class (`exclevel[1]` for singles etc.).
       Possible values: `:none`, `:full`, `:pert`, `:pertiter`. """
   exclevel::Array{Symbol,1}
@@ -40,19 +42,15 @@ mutable struct ECMethod
       error("Empty method name!")
     end
     Mname = uppercase(mname)
-    unrestricted = false
     theory = ""
     exclevel = [:none for i in 1:length(ExcLevels)]
     pertlevel = 0
     ipos = 1
-    # check for specs
-    specs, ipos = check_specs(Mname, ipos, Specs4Methods)
-    if "EOM" ∈ specs
+    # check for prefix
+    prefix, ipos = check_specs(Mname, ipos, Prefix4Methods)
+    if "EOM" ∈ prefix
       error("EOM methods not implemented!")
     end
-    if 'U' ∈ specs
-      unrestricted = true
-    end
     # if pure PT: all excitation levels are perturbative, otherwise only the highest
     pure_PT = false
     if substr(Mname, ipos, 2) == "CC"
@@ -105,13 +103,19 @@ mutable struct ECMethod
         else
           iexc = findfirst(char,ExcLevels)
           if isnothing(iexc)
-            error("Excitation level $char not recognized")
+            break
+            # error("Excitation level $char not recognized")
           end
           exclevel[iexc] = next_level
         end
       end
+      ipos += 1
+    end
+    suffix, ipos = check_specs(Mname, ipos, Suffix4Methods)
+    if ipos <= length(Mname)
+      error("Method name not recognized: $mname . Remaining: "*substr(mname,ipos))
     end
-    new(unrestricted,theory,specs,exclevel,pertlevel)
+    new(theory,prefix,suffix,exclevel,pertlevel)
   end
 end
 
@@ -129,6 +133,8 @@ function check_specs(mname::AbstractString, pos, specs::Vector)
       if substr(mname, pos, length(spec)) == spec
         if length(spec) > 2 && last(spec) == '-'
           push!(matches, substr(spec,1,length(spec)-1))
+        elseif length(spec) > 2 && first(spec) == '-'
+          push!(matches, substr(spec,2))
         else
           push!(matches, spec)
         end
@@ -140,22 +146,42 @@ function check_specs(mname::AbstractString, pos, specs::Vector)
 end
 
 """
-    has_spec(method::ECMethod, spec::AbstractString)
+    has_prefix(method::ECMethod, spec::AbstractString)
+
+  Return `true` if `method` has prefix `spec`, e.g., `"EOM"`.
+"""
+function has_prefix(method::ECMethod, spec::AbstractString)
+  return spec ∈ method.prefix
+end
+
+"""
+    set_prefix!(method::ECMethod, spec::AbstractString)
+
+  Set `method` to have prefix `spec`, e.g., `"EOM"`.
+"""
+function set_prefix!(method::ECMethod, spec::AbstractString)
+  if !has_prefix(method, spec)
+    push!(method.prefix, spec)
+  end
+end
+
+"""
+    has_suffix(method::ECMethod, spec::AbstractString)
 
-  Return `true` if `method` has specification `spec`, e.g., `"EOM"`.
+  Return `true` if `method` has suffix `spec`, e.g., `"F12"`.
 """
-function has_spec(method::ECMethod, spec::AbstractString)
-  return spec ∈ method.specs
+function has_suffix(method::ECMethod, spec::AbstractString)
+  return spec ∈ method.suffix
 end
 
 """
-    set_spec!(method::ECMethod, spec::AbstractString)
+    set_suffix!(method::ECMethod, spec::AbstractString)
 
-  Set `method` to have specification `spec`, e.g., `"EOM"`.
+  Set `method` to have suffix `spec`, e.g., `"F12"`.
 """
-function set_spec!(method::ECMethod, spec::AbstractString)
-  if !has_spec(method, spec)
-    push!(method.specs, spec)
+function set_suffix!(method::ECMethod, spec::AbstractString)
+  if !has_suffix(method, spec)
+    push!(method.suffix, spec)
   end
 end
 
@@ -165,7 +191,7 @@ end
   Return `true` if `method` is unrestricted.
 """
 function is_unrestricted(method::ECMethod)
-  return has_spec(method, "U")
+  return has_prefix(method, "U")
 end
 
 """
@@ -174,7 +200,7 @@ end
   Set `method` to unrestricted.
 """
 function set_unrestricted!(method::ECMethod)
-  set_spec!(method, "U")
+  set_prefix!(method, "U")
 end
 
 """
@@ -195,7 +221,7 @@ end
 """
 function method_name(method::ECMethod, main::Bool = true)
   name = ""
-  for spec in method.specs
+  for spec in method.prefix
     name *= spec
     if length(spec) > 1
       name *= "-"
@@ -223,6 +249,12 @@ function method_name(method::ECMethod, main::Bool = true)
     end
     name *= level_str
   end
+  for spec in method.suffix
+    if length(spec) > 1
+      name *= "-"
+    end
+    name *= spec
+  end
   return name
 end
 

From 5072dbbe68faa8b8670660a7718811b2f6239d6f Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 27 Dec 2023 21:04:04 +0100
Subject: [PATCH 195/213] Fix #91 Allow variables to specify methods in macros

---
 examples/h2o.jl |  3 ++-
 src/ElemCo.jl   | 58 ++++++++++++++++++++++++++++++++++++++++++-------
 test/h2o_st1.jl | 19 ++++++++--------
 3 files changed, 61 insertions(+), 19 deletions(-)

diff --git a/examples/h2o.jl b/examples/h2o.jl
index e2f72d7..2bbbde7 100644
--- a/examples/h2o.jl
+++ b/examples/h2o.jl
@@ -16,6 +16,7 @@ basis = Dict("ao"=>"cc-pVDZ",
 #@run dfhf
 @dfhf
 @dfints
-@cc dcsd
+ccmethod="dcsd"
+@cc ccmethod
 end
 main()
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 7dec282..f8e9951 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -61,7 +61,7 @@ using .DfDump
 export ECdriver 
 export @mainname
 export @loadfile, @savefile, @copyfile
-export @ECinit, @tryECinit, @opt, @reset, @run
+export @ECinit, @tryECinit, @opt, @reset, @run, @method2string
 export @transform_ints, @write_ints, @dfints, @freeze_orbs
 export @dfhf, @dfuhf, @cc, @svdcc, @bohf, @bouhf
 
@@ -260,6 +260,42 @@ macro run(method, kwargs...)
   end
 end
 
+"""
+    @method2string(method, strmethod="")
+
+  Return string representation of `method`.
+
+  If `method` is a String variable, return the value of the variable.
+  Otherwise, return the string representation of `method` (or `strmethod` if provided).
+
+  # Examples
+```julia
+julia> @method2string(CCSD)
+"CCSD"
+julia> CCSD = "UCCSD";
+julia> @method2string(CCSD)
+"UCCSD"
+```
+"""
+macro method2string(method, strmethod="")
+  if strmethod == ""
+    strmethod = replace("$method", " " => "")
+  end
+  varmethod = :($(esc(method)))
+  return quote
+    isvar = [false]
+    try @assert(typeof($(esc(method))) <: AbstractString)
+      isvar[1] = true
+    catch
+    end
+    if isvar[1]
+      $varmethod
+    else
+      $(esc(strmethod))
+    end
+  end
+end
+
 """ 
     @dfhf()
 
@@ -302,7 +338,9 @@ end
 
   Run coupled cluster calculation.
 
-  The type of the method is determined by the first argument (ccsd/ccsd(t)/dcsd etc)
+  The type of the method is determined by the first argument (ccsd/ccsd(t)/dcsd etc).
+  The method can be specified as a string or as a variable, e.g., 
+  `@cc CCSD` or `@cc "CCSD"` or `ccmethod="CCSD";  @cc ccmethod`.
   
   # Keyword arguments
   - `fcidump::String`: fcidump file (default: "", i.e., use integrals from `EC`).
@@ -327,7 +365,8 @@ macro cc(method, kwargs...)
   if kwarg_provided_in_macro(kwargs, :fcidump)
     return quote
       $(esc(:@tryECinit))
-      ECdriver($(esc(:EC)), $(esc(strmethod)); $(ekwa...))
+      strmethod = @method2string($(esc(method)), $(esc(strmethod)))
+      ECdriver($(esc(:EC)), strmethod; $(ekwa...))
     end
   else
     return quote
@@ -335,7 +374,8 @@ macro cc(method, kwargs...)
       if !fd_exists($(esc(:EC)).fd)
         $(esc(:@dfints))
       end
-      ECdriver($(esc(:EC)), $(esc(strmethod)); fcidump="", $(ekwa...))
+      strmethod = @method2string($(esc(method)), $(esc(strmethod)))
+      ECdriver($(esc(:EC)), strmethod; fcidump="", $(ekwa...))
     end
   end
 end
@@ -361,7 +401,8 @@ basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", "mp2fit"=>"cc-pvdz-rifit
 macro svdcc(method="dcsd")
   strmethod=replace("$method", " " => "")
   return quote
-    calc_svd_dc($(esc(:EC)), $(esc(strmethod)))
+    strmethod = @method2string($(esc(method)), $(esc(strmethod)))
+    calc_svd_dc($(esc(:EC)), strmethod)
   end
 end
 
@@ -427,12 +468,13 @@ macro transform_ints(type="")
       error("No FCIDump found.")
     end
     CMOr = load($(esc(:EC)), $(esc(:EC)).options.wf.orb)
-    if $(esc(strtype)) ∈ ["bo", "BO", "bi-orthogonal", "Bi-orthogonal", "biorth", "biorthogonal", "Biorthogonal"]
+    strtype = @method2string($(esc(type)), $(esc(strtype)))
+    if strtype ∈ ["bo", "BO", "bi-orthogonal", "Bi-orthogonal", "biorth", "biorthogonal", "Biorthogonal"]
       CMOl = load($(esc(:EC)), $(esc(:EC)).options.wf.orb*$(esc(:EC)).options.wf.left)
-    elseif $(esc(strtype)) == ""
+    elseif strtype == ""
       CMOl = CMOr
     else
-      error("Unknown type in @transform_ints: ", $(esc(strtype)))
+      error("Unknown type in @transform_ints: ", strtype)
     end
     transform_fcidump($(esc(:EC)).fd, CMOl, CMOr)
   end
diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl
index 358cd9f..f8c234a 100644
--- a/test/h2o_st1.jl
+++ b/test/h2o_st1.jl
@@ -5,21 +5,20 @@ using ElemCo.BOHF
 epsilon    =   1.e-6
 EHF_test   = -76.298014304953
 EMP2_test  =  -0.069545740864
-ECCSD_test =  -0.082041632192
-EDCSD_test =  -0.082498102641
+ccmethods = ["ccsd", "dcsd"]
+ECC_test =  [-0.082041632192, -0.082498102641]
 EBODCSD_test =  -0.0852347071335213
 EBODCSDfc_test =  -0.08583428759404194
 
 fcidump = joinpath(@__DIR__,"H2O_ST1.FCIDUMP")
 
-EC = ElemCo.ECInfo()
-EHF, EMP2, ECCSD = ECdriver(EC, "ccsd"; fcidump)
-@test abs(EHF-EHF_test) < epsilon
-@test abs(EMP2-EMP2_test) < epsilon
-@test abs(ECCSD-ECCSD_test) < epsilon
-
-EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
-@test abs(EDCSD-EDCSD_test) < epsilon
+@ECinit
+for (ime,method) in enumerate(ccmethods)
+  EHF, EMP2, ECC = @cc method 
+  @test abs(EHF-EHF_test) < epsilon
+  @test abs(EMP2-EMP2_test) < epsilon
+  @test abs(ECC-ECC_test[ime]) < epsilon
+end
 
 #EC.fd = read_fcidump(fcidump)
 EBOHF = bohf(EC)

From 6f09bdeb3ad638168401c7f69e5961849a4b1e37 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 28 Dec 2023 17:43:58 +0100
Subject: [PATCH 196/213] Fix #102 Print program info at ElemCo init

---
 Project.toml  |  1 +
 src/ElemCo.jl | 22 ++++++++++++++++++++++
 2 files changed, 23 insertions(+)

diff --git a/Project.toml b/Project.toml
index abe029d..4a8990d 100644
--- a/Project.toml
+++ b/Project.toml
@@ -5,6 +5,7 @@ version = "1.0.0-DEV"
 
 [deps]
 ArgParse = "c7e460c6-2fb9-53a9-8c5b-16f535851c63"
+Dates = "ade2ca70-3891-5945-98fb-dc099432e06a"
 DocStringExtensions = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae"
 GaussianBasis = "9bb1a3dc-0d1c-467e-84f5-0c4ef701360a"
 IterativeSolvers = "42fd0dbc-a981-5370-80f2-aaf504508153"
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 7dec282..79acf30 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -40,6 +40,7 @@ catch
 end
 using LinearAlgebra
 using Printf
+using Dates
 #BLAS.set_num_threads(1)
 using .Utils
 using .ECInfos
@@ -65,6 +66,27 @@ export @ECinit, @tryECinit, @opt, @reset, @run
 export @transform_ints, @write_ints, @dfints, @freeze_orbs
 export @dfhf, @dfuhf, @cc, @svdcc, @bohf, @bouhf
 
+function __init__()
+  draw_line(15)
+  println("   ElemCo.jl")
+  draw_line(15)
+  hash = read(`git rev-parse HEAD`, String)
+  println("Git hash: ", hash[1:end-1])
+  println("Website: elem.co.il")
+  println("Julia version: ",VERSION)
+  println("BLAS threads: ",BLAS.get_num_threads())
+  println("OpenMP threads: ",Base.Threads.nthreads())
+  println("Hostname: ", gethostname())
+  println("Scratch directory: ", tempdir())
+  println("Date: ", Dates.format(now(), "yyyy-mm-dd HH:MM:SS"))
+  println("""
+   ╭──────────────────────────────╮ 
+   │        ╭─────────────╮       │
+   │ Electron Correlation methods │
+   │        ╰─────────────╯       │
+   ╰──────────────────────────────╯""")
+end
+
 """
     @mainname(file)
 

From 174ae3b45f9c1f36ddae34097af2a86ce70aee37 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Thu, 28 Dec 2023 18:14:16 +0100
Subject: [PATCH 197/213] Skip hash print if git command is not available

---
 src/ElemCo.jl | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 79acf30..f02e9da 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -70,8 +70,11 @@ function __init__()
   draw_line(15)
   println("   ElemCo.jl")
   draw_line(15)
-  hash = read(`git rev-parse HEAD`, String)
-  println("Git hash: ", hash[1:end-1])
+  try
+    hash = read(`git rev-parse HEAD`, String)
+    println("Git hash: ", hash[1:end-1])
+  catch
+  end
   println("Website: elem.co.il")
   println("Julia version: ",VERSION)
   println("BLAS threads: ",BLAS.get_num_threads())

From 6796362a2245e2ded842c334d2f6f3aef4f1400f Mon Sep 17 00:00:00 2001
From: dnkats <d.kats@fkf.mpg.de>
Date: Thu, 28 Dec 2023 19:41:46 +0100
Subject: [PATCH 198/213] Call git in @__DIR__ (#107)

---
 src/ElemCo.jl | 13 ++++++++-----
 1 file changed, 8 insertions(+), 5 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 5d8e09e..8339334 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -71,7 +71,8 @@ function __init__()
   println("   ElemCo.jl")
   draw_line(15)
   try
-    hash = read(`git rev-parse HEAD`, String)
+    path = @__DIR__
+    hash = read(`git -C $path rev-parse HEAD`, String)
     println("Git hash: ", hash[1:end-1])
   catch
   end
@@ -84,10 +85,12 @@ function __init__()
   println("Date: ", Dates.format(now(), "yyyy-mm-dd HH:MM:SS"))
   println("""
    ╭──────────────────────────────╮ 
-   │        ╭─────────────╮       │
-   │ Electron Correlation methods │
-   │        ╰─────────────╯       │
-   ╰──────────────────────────────╯""")
+   │        ╭─────────────╮       ├─╮
+   │ Electron Correlation methods │ │
+   │        ╰─────────────╯       │ │
+   ╰─┬────────────────────────────╯ │
+     ╰──────────────────────────────╯""")
+
 end
 
 """

From 6a4ea712f466e8ca48ab4cf952eb7ed927a679a6 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 29 Dec 2023 10:52:42 +0100
Subject: [PATCH 199/213] Get hash without git command

---
 src/ElemCo.jl | 13 +++++++++++--
 1 file changed, 11 insertions(+), 2 deletions(-)

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 8339334..7ce946a 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -70,11 +70,20 @@ function __init__()
   draw_line(15)
   println("   ElemCo.jl")
   draw_line(15)
+  srcpath = @__DIR__
   try
-    path = @__DIR__
-    hash = read(`git -C $path rev-parse HEAD`, String)
+    hash = read(`git -C $srcpath rev-parse HEAD`, String)
     println("Git hash: ", hash[1:end-1])
   catch
+    # get hash from .git/HEAD
+    try
+      head = read(joinpath(srcpath,"..",".git","HEAD"), String)
+      head = split(head)[2]
+      hash = read(joinpath(srcpath,"..",".git",head), String)
+      println("Git hash: ", hash[1:end-1])
+    catch
+      println("Git hash: unknown")
+    end
   end
   println("Website: elem.co.il")
   println("Julia version: ",VERSION)

From abdae82371cf93443c93a0061887ae16289e0b95 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 3 Jan 2024 13:11:32 +0100
Subject: [PATCH 200/213] Fix #108 Add spin-projection to UCCSD/UDCSD to get
 RCCSD/RDCSD

---
 README.md                    |   6 +-
 docs/Project.toml            |   1 +
 docs/equations/equations.pdf | Bin 205693 -> 212588 bytes
 docs/equations/equations.tex |  53 +++++++++++++
 src/ElemCo.jl                |  83 ++++-----------------
 src/cc.jl                    |  63 ++++++++++++++--
 src/cctools.jl               | 139 ++++++++++++++++++++++++++++++++++-
 src/ecinfos.jl               |  30 +++++++-
 src/utils.jl                 |  25 +++++++
 test/h2o_cation.jl           |   4 +
 test/h2o_triplet.jl          |  25 +++++++
 test/runtests.jl             |   2 +-
 12 files changed, 349 insertions(+), 82 deletions(-)
 create mode 100644 test/h2o_triplet.jl

diff --git a/README.md b/README.md
index 49e40f4..d439688 100644
--- a/README.md
+++ b/README.md
@@ -12,14 +12,16 @@ The integrals are obtained from a FCIDUMP file or calculated using the `Gaussian
 | BO-HF    |:heavy_check_mark:  |                  |                        |
 | MCSCF    |   :x:              |:wrench:          |                        |
 | MP2      |:heavy_check_mark:  |                  |                        |
-| RCCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
+| CCSD     | :heavy_check_mark: |                  |:heavy_check_mark:      |
+| RCCSD    | :heavy_check_mark: |                  |                        |
 | UCCSD    | :heavy_check_mark: |                  |                        |
 | ΛCCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
 | CCSD(T)  | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
 | ΛCCSD(T) | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
 | FR-CCSD  | :heavy_check_mark: |                  |                        |
 | 2D-CCSD  | :heavy_check_mark: |                  |                        |
-| RDCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
+| DCSD     | :heavy_check_mark: |                  |:heavy_check_mark:      |
+| RDCSD    | :heavy_check_mark: |                  |                        |
 | UDCSD    | :heavy_check_mark: |                  |                        |
 | ΛDCSD    | :heavy_check_mark: |                  |:heavy_exclamation_mark:|
 | FR-DCSD  | :heavy_check_mark: |                  |                        |
diff --git a/docs/Project.toml b/docs/Project.toml
index c6ff497..f605dc1 100644
--- a/docs/Project.toml
+++ b/docs/Project.toml
@@ -1,4 +1,5 @@
 [deps]
+Dates = "ade2ca70-3891-5945-98fb-dc099432e06a"
 Documenter = "e30172f5-a6a5-5a46-863b-614d45cd2de4"
 ElemCo = "094d408e-8508-40f4-9646-a254980d91ac"
 MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2"
diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
index 61fb34ba69ed55523a9a17dc260de7b2dd001206..6d36d2b12a8dc033f29029409f8ea2ea33be3442 100644
GIT binary patch
delta 36149
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diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
index 32929c5..0f55336 100644
--- a/docs/equations/equations.tex
+++ b/docs/equations/equations.tex
@@ -26,6 +26,8 @@
 }
 \DeclareUnicodeCharacter{039B}{\Lambda}
 \DeclareUnicodeCharacter{03B4}{\delta}
+\DeclareUnicodeCharacter{03B1}{\alpha}
+\DeclareUnicodeCharacter{03B2}{\beta}
 \newcommand{\NL}{\nonumber \\}
 \newcommand{\nl}{\nonumber \\ & }
 \newcommand{\op}{\hat}
@@ -41,6 +43,7 @@
 \newcommand{\spb}[1]{\bar{#1}}
 \newcommand{\half}{\frac{1}{2}}
 \newcommand{\ElemCojl}{\textsf{ElemCo.jl} }
+\newcommand{\cmd}[1]{\texttt{#1}}
 % Define \lt and \gt for `less than' and `greater than'
 \mathchardef\lt="313C \mathchardef\gt="313E
 % Set up `<' and `>' as angle brackets
@@ -478,6 +481,56 @@ \section{Open-shell CCSD/DSCD Lagrangian}
 \end{aligned}
 \end{equation}
 
+\subsection{Spin-restricted open-shell CCSD/DSCD}
+The spin-restricted versions \cmd{rccsd} and \cmd{rdcsd} are obtained through spin-projection of the
+residuals and amplitudes from the spin-dependent equations in each iteration. 
+
+In this section we use the following notation:
+\begin{equation}
+\begin{aligned}
+  ~^{αα}T^{ij}_{ab} &= T^{\spa{i}\spa{j}}_{\spa{a}\spa{b}}, \\
+  ~^{ββ}T^{ij}_{ab} &= T^{\spb{i}\spb{j}}_{\spb{a}\spb{b}}, \\
+  ~^{αβ}T^{ij}_{ab} &= T^{\spa{i}\spb{j}}_{\spa{a}\spb{b}}, \\
+\end{aligned}
+\end{equation}
+and the spin-projected amplitudes are denoted by a bar, e.g., $~^{αβ}\bar T^{ij}_{ab}$.
+Moreover, the indices $i,j,\ldots$ run in the following part of the section over the closed-shell part of occupied orbitals, $a,b,\ldots$ over the (doubly) virtual orbitals, 
+and $t,u,\ldots$ over the singly occupied (or singly-virtual) orbitals.
+
+The ``closed-shell'' part of spin-projected $\alpha\beta$ amplitudes is given by
+\begin{equation}
+\begin{aligned}
+~^{αβ}\bar T^{ij}_{ab} = \frac{1}{6} ( ~^{αα}T^{ij}_{ab} + ~^{ββ}T^{ij}_{ab} + 2 ~^{αβ}T^{ij}_{ab} + ~^{αβ}T^{ij}_{ba} +2 ~^{αβ}T^{ji}_{ba} + ~^{αβ}T^{ji}_{ab})
+\end{aligned}
+\end{equation}
+The ``open-shell'' part of spin-projected $\alpha\beta$ amplitudes is given by
+\begin{equation}
+\begin{aligned}
+~^{αβ}\bar T^{ij}_{at} &= \frac{1}{3} ( ~^{ββ}T^{ij}_{at} + 2 ~^{αβ}T^{ij}_{at} + ~^{αβ}T^{ji}_{at})\\
+~^{αβ}\bar T^{tj}_{ab} &= \frac{1}{3} ( ~^{αα}T^{tj}_{ab} + 2 ~^{αβ}T^{tj}_{ab} + ~^{αβ}T^{tj}_{ba})\\
+~^{αβ}\bar T^{tj}_{au} &= ~^{αβ}T^{tj}_{au} + \frac{\delta_{tu}}{2m_s + 2}\left( ~^{β}T^j_a - ~^{α}T^j_a - ~^{αβ}T^{vj}_{av} \right)
+\end{aligned}
+\end{equation}
+The projection corrections for the remaining amplitudes are defined 
+in terms of the new spin-projected $\alpha\beta$ amplitudes as follows.
+For singles amplitudes,
+\begin{equation}
+\begin{aligned}
+~^{α}\bar T^i_a &= \frac{1}{2}\left(~^{α}T^i_a + ~^{β}T^i_a - ~^{αβ}\bar T^{vi}_{av} \right),\\
+~^{β}\bar T^i_a &= \frac{1}{2}\left(~^{α}T^i_a + ~^{β}T^i_a + ~^{αβ}\bar T^{vi}_{av} \right),\\
+~^{α}\bar T^t_a &= ~^{α}T^t_a  \qquad \text{and} \qquad ~^{β}\bar T^i_t = ~^{β} T^i_t.\\
+\end{aligned}
+\end{equation}
+For the $\alpha\alpha$ and $\beta\beta$ amplitudes,
+\begin{equation}
+\begin{aligned}
+~^{\sigma\sigma}\bar T^{ij}_{ab} &= ~^{αβ}\bar T^{ij}_{ab} - ~^{αβ}\bar T^{ij}_{ba},\\
+~^{αα}\bar T^{tj}_{ab} &= ~^{αα}\bar T^{jt}_{ba} = ~^{αβ}\bar T^{tj}_{ab} - ~^{αβ}\bar T^{tj}_{ba},\\
+~^{ββ}\bar T^{ij}_{at} &= ~^{ββ}\bar T^{ji}_{ta} = ~^{αβ}\bar T^{ij}_{at} - ~^{αβ}\bar T^{ji}_{at},\\
+~^{αα}\bar T^{tu}_{ab} &= ~^{αα} T^{tu}_{ab} \qquad \text{and} \qquad ~^{ββ}\bar T^{ij}_{tu} = ~^{ββ} T^{ij}_{tu}.\\
+\end{aligned}
+\end{equation}
+
 \chapter{Two determinant coupled cluster}
 Amplitudes are normal ordered with respect to the formal reference with two active orbitals $t$ and $\spb{u}$.
 The occupied ($i,j,\ldots$) and virtual ($a,b,\ldots$) spaces do not contain the active orbitals.
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index 7ce946a..c1f3e98 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -570,76 +570,6 @@ function run_mcscf()
   E,cMO =  dfmcscf(EC,direct=false)
 end
 
-"""
-    is_closed_shell(EC::ECInfo)
-
-  Check if the system is closed-shell 
-  according the to the reference occupation and FCIDump.
-"""
-function is_closed_shell(EC::ECInfo)
-  SP = EC.space
-  SP_changed = false
-  if !haskey(SP, 'o') || !haskey(SP, 'O')
-    SP_save = save_space(EC)
-    setup_space_fd!(EC)
-    SP_changed = true
-    SP = EC.space
-  end
-  cs = (SP['o'] == SP['O'] && !EC.fd.uhf)
-  if SP_changed
-    restore_space!(EC, SP_save)
-  end
-  return cs
-end
-
-""" 
-    calc_fock_matrix(EC::ECInfo, closed_shell)
-
-  Calculate fock matrix from FCIDump
-"""
-function calc_fock_matrix(EC::ECInfo, closed_shell)
-  t1 = time_ns()
-  if closed_shell
-    fock = gen_fock(EC)
-    save!(EC, "f_mm", fock)
-    save!(EC, "f_MM", fock)
-    eps = diag(fock)
-    println("Occupied orbital energies: ", eps[EC.space['o']])
-    save!(EC, "e_m", eps)
-    save!(EC, "e_M", eps)
-  else
-    fock = gen_fock(EC, :α)
-    eps = diag(fock)
-    println("Occupied α orbital energies: ", eps[EC.space['o']])
-    save!(EC, "f_mm", fock)
-    save!(EC, "e_m", eps)
-    fock = gen_fock(EC, :β)
-    eps = diag(fock)
-    println("Occupied β orbital energies: ", eps[EC.space['O']])
-    save!(EC,"f_MM", fock)
-    save!(EC,"e_M", eps)
-  end
-  t1 = print_time(EC,t1,"fock matrix",1)
-end
-
-""" 
-    calc_HF_energy(EC::ECInfo, closed_shell)
-
-  Calculate HF energy from FCIDump and EC info. 
-"""
-function calc_HF_energy(EC::ECInfo, closed_shell)
-  SP = EC.space
-  if closed_shell
-    ϵo = load(EC,"e_m")[SP['o']]
-    EHF = sum(ϵo) + sum(diag(integ1(EC.fd))[SP['o']]) + EC.fd.int0
-  else
-    ϵo = load(EC,"e_m")[SP['o']]
-    ϵob = load(EC,"e_M")[SP['O']]
-    EHF = 0.5*(sum(ϵo)+sum(ϵob) + sum(diag(integ1(EC.fd, :α))[SP['o']]) + sum(diag(integ1(EC.fd, :β))[SP['O']])) + EC.fd.int0
-  end
-  return EHF
-end
-
 """ 
     ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
 
@@ -681,6 +611,9 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
     ecmethod = ECMethod(mname)
     if is_unrestricted(ecmethod)
       closed_shell_method = false
+    elseif has_prefix(ecmethod, "R")
+      closed_shell_method = false
+      @assert !EC.fd.uhf "For restricted methods, the FCIDUMP must not be UHF!"
     else
       closed_shell_method = closed_shell
       if !closed_shell_method
@@ -701,6 +634,14 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
       println("$method0 total energy: ",EMp2+EHF)
       t1 = print_time(EC,t1,"MP2",1)
       flush(stdout)
+      if !closed_shell_method && has_prefix(ecmethod, "R")
+        spin_project_amplitudes(EC)
+        EMp2 = calc_UMP2_energy(EC)
+        method0 = "RMP2"
+        println("$method0 correlation energy: ",EMp2)
+        println("$method0 total energy: ",EMp2+EHF)
+        flush(stdout)
+      end
       if ecmethod.theory == "MP"
         continue
       end
@@ -717,6 +658,8 @@ function ECdriver(EC::ECInfo, methods; fcidump="FCIDUMP", occa="-", occb="-")
       ecmethod = ECMethod("CCSD")
       if is_unrestricted(ecmethod_save)
         set_unrestricted!(ecmethod)
+      elseif has_prefix(ecmethod_save, "R")
+        set_prefix!(ecmethod, "R")
       end
     end
     ECC = calc_cc(EC, ecmethod)
diff --git a/src/cc.jl b/src/cc.jl
index 6f19797..e870d7d 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1,5 +1,17 @@
 @doc raw""" Coupled-cluster methods 
 
+The following coupled-cluster methods are implemented in `ElemCo.jl`:
+* `ccsd` - closed-shell implementation, for open-shell systems defaults to `uccsd`, 
+* `uccsd` - unrestricted implementation,
+* `rccsd` - restricted implementation (for high-spin RHF reference only),
+* `ccsd(t)` - closed-shell implementation,
+* `dcsd` - closed-shell implementation, for open-shell systems defaults to `udcsd`,
+* `udcsd` - unrestricted implementation,
+* `rdcsd` - restricted implementation (for high-spin RHF reference only),
+* `λccsd` - calculation of Lagrange multipliers, closed-shell implementation,
+* `λccsd(t)` - closed-shell implementation,
+* `λdcsd` - calculation of Lagrange multipliers, closed-shell implementation.
+
 The most efficient version of closed-shell CCSD/DCSD in `ElemCo.jl` combines the dressed factorization from [^Kats2013] with 
 the `cckext` type of factorization from [^Hampel1992] and is given by
 ```math
@@ -58,7 +70,8 @@ using ..ElemCo.DFCoupledCluster
 using ..ElemCo.OrbTools
 using ..ElemCo.CCTools
 
-export calc_MP2, calc_UMP2, calc_cc, calc_pertT, calc_ΛpertT
+export calc_MP2, calc_UMP2, calc_UMP2_energy 
+export calc_cc, calc_pertT, calc_ΛpertT
 export calc_lm_cc
 
 include("cc_lagrange.jl")
@@ -719,23 +732,52 @@ end
 """
 function calc_UMP2(EC::ECInfo, addsingles=true)
   SP = EC.space
-  T2a = update_doubles(EC,ints2(EC,"vvoo"), spincase=:α, antisymmetrize = true, use_shift=false)
-  T2b = update_doubles(EC,ints2(EC,"VVOO"), spincase=:β, antisymmetrize = true, use_shift=false)
-  T2ab = update_doubles(EC,ints2(EC,"vVoO"), spincase=:αβ, use_shift=false)
-  EMp2 = calc_doubles_energy(EC,T2a,T2b,T2ab)
+  T2a = update_doubles(EC, ints2(EC,"vvoo"), spincase=:α, antisymmetrize = true, use_shift=false)
+  T2b = update_doubles(EC, ints2(EC,"VVOO"), spincase=:β, antisymmetrize = true, use_shift=false)
+  T2ab = update_doubles(EC, ints2(EC,"vVoO"), spincase=:αβ, use_shift=false)
+  EMp2 = calc_doubles_energy(EC, T2a, T2b, T2ab)
   save!(EC, "T_vvoo", T2a)
   save!(EC, "T_VVOO", T2b)
   save!(EC, "T_vVoO", T2ab)
   if addsingles
     T1a = update_singles(EC,load(EC,"f_mm")[SP['v'],SP['o']], spincase=:α, use_shift=false)
     T1b = update_singles(EC,load(EC,"f_MM")[SP['V'],SP['O']], spincase=:β, use_shift=false)
-    EMp2 += calc_singles_energy(EC, T1a, T1b, fock_only = true)
+    EMp2 += calc_singles_energy(EC, T1a, T1b, fock_only=true)
     save!(EC, "T_vo", T1a)
     save!(EC, "T_VO", T1b)
   end
   return EMp2
 end
 
+""" 
+    calc_UMP2_energy(EC::ECInfo, addsingles=true)
+
+  Calculate open-shell MP2 energy from precalculated amplitudes. 
+  If `addsingles`: singles energy is also calculated.
+  Return EMp2 
+"""
+function calc_UMP2_energy(EC::ECInfo, addsingles=true)
+  T2a = load(EC,"T_vvoo")
+  T2b = load(EC,"T_VVOO")
+  T2ab = load(EC,"T_vVoO")
+  EMp2 = calc_doubles_energy(EC, T2a, T2b, T2ab)
+  if addsingles
+    T1a = load(EC,"T_vo")
+    T1b = load(EC,"T_VO")
+    EMp2 += calc_singles_energy(EC, T1a, T1b, fock_only=true)
+  end
+  return EMp2
+end
+
+""" 
+    calc_MP2(EC::ECInfo, addsingles=true)
+
+  Calculate closed-shell MP2 energy and amplitudes. 
+  The amplitudes are stored in `T_vvoo` file.
+  If `addsingles`: singles are also calculated and stored in `T_vo` file.
+  Return EMp2 
+"""
+
 """ 
     calc_D2(EC::ECInfo, T1, T2, scalepp=false)
 
@@ -1908,10 +1950,11 @@ function calc_cc(EC::ECInfo, method::ECMethod)
   dc = (method.theory == "DC")
   tworef = has_prefix(method, "2D")
   fixref = (has_prefix(method, "FRS") || has_prefix(method, "FRT"))
+  restrict = has_prefix(method, "R")
   print_info(method_name(method))
   Amps, exc_ranges = starting_amplitudes(EC, method)
   singles, doubles, triples = exc_ranges[1:3]
-  if is_unrestricted(method)
+  if is_unrestricted(method) || has_prefix(method, "R")
     @assert (length(singles) == 2) && (length(doubles) == 3) && (length(triples) == 4)
   else
     @assert (length(singles) == 1) && (length(doubles) == 1) && (length(triples) == 1)
@@ -1931,6 +1974,9 @@ function calc_cc(EC::ECInfo, method::ECMethod)
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()
     Res = calc_ccsd_resid(EC, Amps...; dc, tworef, fixref)
+    if restrict
+      spin_project!(EC, Res...)
+    end
     t1 = print_time(EC, t1, "residual", 2)
     NormT2 = calc_doubles_norm(Amps[doubles]...)
     NormR2 = calc_doubles_norm(Res[doubles]...)
@@ -1948,6 +1994,9 @@ function calc_cc(EC::ECInfo, method::ECMethod)
       NormR1 = calc_singles_norm(Res[singles]...)
       update_singles!(EC, Amps[singles]..., Res[singles]...)
     end
+    if restrict
+      spin_project!(EC, Amps...)
+    end
     Amps = perform(diis, Amps, Res)
     if do_sing
       save_current_singles(EC, Amps[singles]...)
diff --git a/src/cctools.jl b/src/cctools.jl
index 6a4d188..51b1d1d 100644
--- a/src/cctools.jl
+++ b/src/cctools.jl
@@ -9,8 +9,10 @@ using ..ElemCo.Utils
 using ..ElemCo.ECInfos
 using ..ElemCo.ECMethods
 using ..ElemCo.TensorTools
+using ..ElemCo.FockFactory
 using ..ElemCo.OrbTools
 
+export calc_fock_matrix, calc_HF_energy
 export calc_singles_energy_using_dfock
 export update_singles, update_doubles, update_singles!, update_doubles!, update_deco_doubles, update_deco_triples
 export calc_singles_norm, calc_doubles_norm, calc_contra_singles_norm, calc_contra_doubles_norm, calc_deco_doubles_norm, calc_deco_triples_norm
@@ -18,6 +20,141 @@ export read_starting_guess4amplitudes, save_current_singles, save_current_double
 export transform_amplitudes2lagrange_multipliers!
 export try2save_amps!, try2start_amps, try2save_singles!, try2save_doubles!, try2start_singles, try2start_doubles
 export contra2covariant
+export spin_project!, spin_project_amplitudes
+
+""" 
+    calc_fock_matrix(EC::ECInfo, closed_shell)
+
+  Calculate fock matrix from FCIDump
+"""
+function calc_fock_matrix(EC::ECInfo, closed_shell)
+  t1 = time_ns()
+  if closed_shell
+    fock = gen_fock(EC)
+    save!(EC, "f_mm", fock)
+    save!(EC, "f_MM", fock)
+    eps = diag(fock)
+    println("Occupied orbital energies: ", eps[EC.space['o']])
+    save!(EC, "e_m", eps)
+    save!(EC, "e_M", eps)
+  else
+    fock = gen_fock(EC, :α)
+    eps = diag(fock)
+    println("Occupied α orbital energies: ", eps[EC.space['o']])
+    save!(EC, "f_mm", fock)
+    save!(EC, "e_m", eps)
+    fock = gen_fock(EC, :β)
+    eps = diag(fock)
+    println("Occupied β orbital energies: ", eps[EC.space['O']])
+    save!(EC,"f_MM", fock)
+    save!(EC,"e_M", eps)
+  end
+  t1 = print_time(EC,t1,"fock matrix",1)
+end
+
+""" 
+    calc_HF_energy(EC::ECInfo, closed_shell)
+
+  Calculate HF energy from FCIDump and EC info. 
+"""
+function calc_HF_energy(EC::ECInfo, closed_shell)
+  SP = EC.space
+  if closed_shell
+    ϵo = load(EC,"e_m")[SP['o']]
+    EHF = sum(ϵo) + sum(diag(ints1(EC,"oo"))) + EC.fd.int0
+  else
+    ϵo = load(EC,"e_m")[SP['o']]
+    ϵob = load(EC,"e_M")[SP['O']]
+    EHF = 0.5*(sum(ϵo)+sum(ϵob) + sum(diag(ints1(EC, "oo"))) + sum(diag(ints1(EC, "OO")))) + EC.fd.int0
+  end
+  return EHF
+end
+
+"""
+    spin_project!(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab)
+
+  Spin-project singles and doubles amplitudes/residuals.
+
+  Only possible for high-spin states.
+"""
+function spin_project!(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab)
+  SP = EC.space
+  @assert length(SP['S']) == 0 " Spin-projection only possible for high-spin states!"
+  soa = subspace_in_space(SP['s'], SP['o'])
+  svb = subspace_in_space(SP['s'], SP['V'])
+  @assert length(soa) == length(svb)
+  doa = setdiff(1:length(SP['o']), soa)
+  @assert length(doa) == length(SP['O'])
+  dvb =setdiff(1:length(SP['V']), svb)
+  @assert length(dvb) == length(SP['v'])
+
+  # calc closed-shell part of spin-restricted T2
+  # ``T^{ij}_{ab} = \frac{1}{6} ( ^{αα}T^{ij}_{ab} + ^{ββ}T^{ij}_{ab} + 2 ^{αβ}T^{ij}_{ab} + ^{αβ}T^{ij}_{ba} +2 ^{αβ}T^{ji}_{ba} + ^{αβ}T^{ji}_{ab})``
+  T2abc = T2ab[:,dvb,doa,:]
+  @tensoropt T2ab[:,dvb,doa,:][a,b,i,j] = (1/6) * (T2a[:,:,doa,doa][a,b,i,j] + T2b[dvb,dvb,:,:][a,b,i,j] + 2*T2abc[a,b,i,j] + T2abc[b,a,i,j] + 2*T2abc[b,a,j,i] + T2abc[a,b,j,i])
+  T2abc = nothing
+  # calc ``T^{ij}_{at} = \frac{1}{3} ( ^{ββ}T^{ij}_{at} + 2 ^{αβ}T^{ij}_{at} + ^{αβ}T^{ji}_{at})``
+  Tvsdd = T2ab[:,svb,doa,:]
+  @tensoropt T2ab[:,svb,doa,:][a,t,i,j] = (1/3) * (T2b[dvb,svb,:,:][a,t,i,j] + 2*Tvsdd[a,t,i,j] + Tvsdd[a,t,j,i])
+  Tvsdd = nothing
+  # calc ``T^{tj}_{ab} = \frac{1}{3} ( ^{αα}T^{tj}_{ab} + 2 ^{αβ}T^{tj}_{ab} + ^{αβ}T^{tj}_{ba})``
+  Tvvsd = T2ab[:,dvb,soa,:]
+  @tensoropt T2ab[:,dvb,soa,:][a,b,t,j] = (1/3) * (T2a[:,:,soa,doa][a,b,t,j] + 2*Tvvsd[a,b,t,j] + Tvvsd[b,a,t,j])
+  Tvvsd = nothing
+
+  if length(T1b) > 0
+    ms2 = length(soa)
+    @tensoropt T1add[a,i] := T2ab[:,svb,soa,:][a,t,t,i]
+    T1c = (1/(2+ms2))*(T1b[dvb,:] - T1a[:,doa] - T1add)
+    for i in 1:length(doa)
+      T2ab[:,svb,soa,i] .+= T1c[:,i]
+    end
+    @tensoropt T1add[a,i] = 0.5*T2ab[:,svb,soa,:][a,t,t,i]
+    T1 = 0.5 * (T1a[:,doa] + T1b[dvb,:])
+    T1a[:,doa] .= T1 - T1add
+    T1b[dvb,:] .= T1 + T1add
+  end
+  @tensoropt T2a[:,:,:,doa][a,b,i,j] = T2ab[:,dvb,:,:][a,b,i,j] - T2ab[:,dvb,:,:][b,a,i,j]
+  @tensoropt T2a[:,:,doa,soa][a,b,i,j] = T2a[:,:,soa,doa][b,a,j,i]
+  @tensoropt T2b[dvb,:,:,:][a,b,i,j] = T2ab[:,:,doa,:][a,b,i,j] - T2ab[:,:,doa,:][a,b,j,i]
+  @tensoropt T2b[svb,dvb,:,:][a,b,i,j] = T2b[dvb,svb,:,:][b,a,j,i]
+end
+
+"""
+    spin_project_amplitudes(EC::ECInfo, with_singles=true)
+
+  Spin-project singles (if with_singles) and doubles amplitudes 
+  from files `"T_vo"`, `"T_VO"`, `"T_vvoo"`,
+  `"T_VVOO"` and `"T_vVoO"`.
+"""
+function spin_project_amplitudes(EC::ECInfo, with_singles=true)
+  if with_singles
+    T1a = load(EC, "T_vo")
+    T1b = load(EC, "T_VO")
+  else
+    T1a = T1b = []
+  end
+  T2a = load(EC, "T_vvoo")
+  T2b = load(EC, "T_VVOO")
+  T2ab = load(EC, "T_vVoO")
+  spin_project!(EC, T1a, T1b, T2a, T2b, T2ab)
+  if with_singles
+    save!(EC, "T_vo", T1a)
+    save!(EC, "T_VO", T1b)
+  end
+  save!(EC, "T_vvoo", T2a)
+  save!(EC, "T_VVOO", T2b)
+  save!(EC, "T_vVoO", T2ab)
+end
+
+"""
+    calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false)
+
+  Calculate coupled-cluster closed-shell singles energy 
+  using dressed fock matrix.
+
+  if `fock_only` is true, the energy will be calculated using only non-dressed fock matrix.
+"""
 
 """
     calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false)
@@ -498,7 +635,7 @@ function starting_amplitudes(EC::ECInfo, method::ECMethod)
   if highest_full_exc > 3
     error("starting_amplitudes only implemented upto triples")
   end
-  if is_unrestricted(method)
+  if is_unrestricted(method) || has_prefix(method, "R")
     namps = sum([i + 1 for i in 1:highest_full_exc])
     exc_ranges = [1:2, 3:5, 6:9]
     spins = [(:α,), (:β,), (:α, :α), (:β, :β), (:α, :β), (:α, :α, :α), (:β, :β, :β), (:α, :α, :β), (:α, :β, :β)]
diff --git a/src/ecinfos.jl b/src/ecinfos.jl
index a342827..6ff65e2 100644
--- a/src/ecinfos.jl
+++ b/src/ecinfos.jl
@@ -8,6 +8,7 @@ using ..ElemCo.MSystem
 
 export ECInfo, setup!, set_options!, parse_orbstring, get_occvirt
 export setup_space_fd!, setup_space_ms!, setup_space!, reset_wf_info!
+export is_closed_shell
 export freeze_core!, freeze_nocc!, freeze_nvirt!, save_space, restore_space!
 export n_occ_orbs, n_occb_orbs, n_orbs, n_virt_orbs, n_virtb_orbs, len_spaces
 export file_exists, add_file!, copy_file!, delete_file!, delete_files!, delete_temporary_files!
@@ -57,7 +58,9 @@ Base.@kwdef mutable struct ECInfo <: AbstractECInfo
     - `M` for (full) β-MO space
     - `A` for AO basis
     - `a` for active orbitals
-    - `c` for closed-shell (doubly-occupied) orbitals
+    - `d` for doubly-occupied (closed-shell) orbitals
+    - `s` for singly-occupied (open-shell) orbitals
+    - `S` for singly-occupied with β electron (open-shell) orbitals
     - `P` for auxiliary orbitals (fitting basis)
     - `L` for auxiliary orbitals (Cholesky decomposition, orthogonal)
     - `X` for auxiliary orbitals (amplitudes decomposition)
@@ -139,10 +142,35 @@ function setup_space!(EC::ECInfo, norb, nelec, ms2, orbsym)
   SP = EC.space
   println("Number of orbitals: ", norb)
   SP['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(EC, occa, occb, norb, nelec; ms2, orbsym)
+  SP['d'] = intersect(SP['o'], SP['O'])
+  SP['s'] = setdiff(SP['o'], SP['d'])
+  SP['S'] = setdiff(SP['O'], SP['d'])
   SP[':'] = SP['m'] = SP['M'] = 1:norb
   return
 end
 
+"""
+    is_closed_shell(EC::ECInfo)
+
+  Check if the system is closed-shell 
+  according the to the reference occupation and FCIDump.
+"""
+function is_closed_shell(EC::ECInfo)
+  SP = EC.space
+  SP_changed = false
+  if !haskey(SP, 'o') || !haskey(SP, 'O')
+    SP_save = save_space(EC)
+    setup_space_fd!(EC)
+    SP_changed = true
+    SP = EC.space
+  end
+  cs = (SP['o'] == SP['O'] && !EC.fd.uhf)
+  if SP_changed
+    restore_space!(EC, SP_save)
+  end
+  return cs
+end
+
 """
     n_occ_orbs(EC::ECInfo)
 
diff --git a/src/utils.jl b/src/utils.jl
index 64fce36..b38387e 100644
--- a/src/utils.jl
+++ b/src/utils.jl
@@ -4,6 +4,7 @@ using Printf
 using ..ElemCo.AbstractEC
 
 export mainname, print_time, draw_line, draw_wiggly_line, print_info, draw_endline, kwarg_provided_in_macro
+export subspace_in_space
 export substr
 
 """
@@ -113,6 +114,30 @@ function kwarg_provided_in_macro(kwargs, key::Symbol)
   return false
 end
 
+"""
+    subspace_in_space(subspace, space)
+
+  Return the positions of `subspace` in `space` 
+  (with respect to `space`)
+
+  `subspace` and `space` are lists of indices 
+  with respect to the full space (e.g., `1:norb`).
+
+  # Examples 
+```julia
+julia> get_subspace_of_space([1,3,5], [1,3,4,5])
+3-element Array{Int64,1}:
+  1
+  2 
+  4
+```
+"""
+function subspace_in_space(subspace, space)
+  idx = indexin(subspace, space)
+  @assert all(!isnothing, idx) "Subspace not contained in space."
+  return idx
+end
+
 """
     substr(string::AbstractString, start::Int, len::Int=-1)
 
diff --git a/test/h2o_cation.jl b/test/h2o_cation.jl
index cea37a7..6bf279c 100644
--- a/test/h2o_cation.jl
+++ b/test/h2o_cation.jl
@@ -6,6 +6,7 @@ EMP2_test  =     -0.207727619864
 ECCD_test =      -0.213495204514
 ECCSD_test =     -0.232320803220
 EDCSD_test =     -0.243223819179
+ERDCSD_test =    -0.241910345272
 ECCSD_UHF_test = -0.168407943239
 
 fcidump = joinpath(@__DIR__,"H2O_CATION.FCIDUMP")
@@ -21,6 +22,9 @@ EHF, EMP2, ECCSD = ECdriver(EC, "uccsd"; fcidump)
 EHF, EMP2, EDCSD = ECdriver(EC, "dcsd"; fcidump)
 @test abs(EDCSD-EDCSD_test) < epsilon
 
+EHF, EMP2, ERDCSD = @cc rdcsd
+@test abs(ERDCSD-ERDCSD_test) < epsilon
+
 fcidump = joinpath(@__DIR__,"H2OP_UHF.FCIDUMP")
 EHF, EMP2, ECCSD = ECdriver(EC, "uccsd"; fcidump)
 @test abs(ECCSD-ECCSD_UHF_test) < epsilon
diff --git a/test/h2o_triplet.jl b/test/h2o_triplet.jl
new file mode 100644
index 0000000..509abad
--- /dev/null
+++ b/test/h2o_triplet.jl
@@ -0,0 +1,25 @@
+using ElemCo
+
+@testset "H2O Triplet Open-Shell Test" begin
+epsilon    =   1.e-6
+EHF_test   = -75.62407982361415
+EMP2_test  =  -0.22401008330020
+EUCCSD_test = -0.27656151568706
+ERCCSD_test = -0.27614920708496
+ERDCSD_test = -0.28995913689122
+
+fcidump = joinpath(@__DIR__,"H2O.FCIDUMP")
+
+@opt wf ms2=2
+EHF, EMP2, EUCCSD = @cc uccsd
+@test abs(EHF-EHF_test) < epsilon
+@test abs(EMP2-EMP2_test) < epsilon
+@test abs(EUCCSD-EUCCSD_test) < epsilon
+
+EHF, EMP2, ERCCSD = @cc rccsd
+@test abs(ERCCSD-ERCCSD_test) < epsilon
+
+EHF, EMP2, ERDCSD = @cc rdcsd
+@test abs(ERDCSD-ERDCSD_test) < epsilon
+
+end
diff --git a/test/runtests.jl b/test/runtests.jl
index 8ed6cfe..c489546 100644
--- a/test/runtests.jl
+++ b/test/runtests.jl
@@ -12,7 +12,7 @@ end
 
 @testset verbose = true "FCIDUMP Calculations" begin
 
-tests = ["h2o", "h2o_st1", "h2o_cation", "h2o_anion_st1", "2d_cc"]
+tests = ["h2o", "h2o_st1", "h2o_cation", "h2o_anion_st1", "h2o_triplet", "2d_cc"]
 for test in tests
   if runall || test in ARGS
     include(test*".jl")

From cbc65ba60f13e847cf94449bcf3f7bbea7647db5 Mon Sep 17 00:00:00 2001
From: thoschr <44579943+thoschr@users.noreply.github.com>
Date: Wed, 3 Jan 2024 14:53:42 +0100
Subject: [PATCH 201/213] bug fix to ensure that in the CAS case the internal
 singles are zero (#111)

* bug fix to ensure that in the CAS case the internal singles are zero

* updated 2d-ccsd test
---
 src/cc.jl     | 93 +++++++++++++++++++++++++--------------------------
 test/2d_cc.jl |  2 +-
 2 files changed, 47 insertions(+), 48 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index e870d7d..3ac67bb 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1319,8 +1319,6 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=
   if tworef
     morba, norbb, morbb, norba = active_orbitals(EC)
     T2ab[norba,morbb,morba,norbb] = 0.0
-    T1a[norba,morba] = 0.0
-    T1b[morbb,norbb] = 0.0
   end
 
   if ndims(T1a) == 2
@@ -1768,36 +1766,36 @@ function calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab,activeorbs)
   virtualsa, virtualsb = virtuals
   M2 = zeros(Float64,size(T2b))
   if length(T1a) > 0
-    @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
+    @tensoropt T1[a,i] := T1a[virtualsa,occcorea][a,i] - T1b[virtualsb,occcoreb][a,i]
     @tensoropt T2t[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
 
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
-    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
-    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1[a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1[a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[a,j]
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
     @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
     @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
 
-    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[b,i]
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
     @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
     @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
 
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[b,j]
 
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[b,j]
 
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
@@ -1818,43 +1816,45 @@ function calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab,activeorbs)
 end
 
 function calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab,activeorbs)
+#NOTE that we intentionally unpack in different order to reuse code from calc_M2a as much as possible
 # morba, norbb, morbb, norba = activeorbs
   norbb, morba, norba, morbb = activeorbs
   occcoreb, occcorea = occcore
   virtualsb, virtualsa = virtuals
+#ENDNOTE
   P12 = (2,1,4,3)
   M2 = zeros(Float64,size(T2a))
   if length(T1a) > 0
-    @tensoropt T1[a,i] := T1b[a,i] - T1a[a,i]
+    @tensoropt T1[a,i] := T1b[virtualsa,occcorea][a,i] - T1a[virtualsb,occcoreb][a,i]
     @tensoropt T2t[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
 
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
-    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
-    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[virtualsa,occcorea][a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[a,j]
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
     @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
     @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
 
-    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[virtualsa,occcorea][b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[b,i]
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b]
     @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
     @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
 
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[b,j]
 
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[virtualsa,occcorea][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[b,j]
 
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
@@ -1880,15 +1880,14 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
   virtualsa, virtualsb = virtuals
   M2 = zeros(Float64,size(T2ab))
   if length(T1a) > 0
-    @tensoropt T1[a,i] := T1a[a,i] - T1b[a,i]
-    @tensoropt TT1a[a,i] := T1a[a,i] - T1b[a,i]
-    @tensoropt TT1b[a,i] := T1b[a,i] - T1a[a,i]
+    @tensoropt TT1a[a,i] := T1a[virtualsa,occcorea][a,i] - T1b[virtualsb,occcoreb][a,i]
+    @tensoropt TT1b[a,i] := T1b[virtualsb,occcoreb][a,i] - T1a[virtualsa,occcorea][a,i]
     @tensoropt T2ta[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
     @tensoropt T2tb[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
     @tensoropt T2tab[a,b,i,j] := T2ab[a,b,i,j] + T1a[a,i] * T1b[b,j]
     if !isempty(occcorea) && !isempty(occcoreb)
-      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * TT1b[virtualsb,occcoreb][a,j]
-      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,morbb,occcorea,norbb][i] * TT1a[virtualsa,occcorea][a,j]
+      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * TT1b[a,j]
+      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,morbb,occcorea,norbb][i] * TT1a[a,j]
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
       @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1b[morbb,occcoreb][j]
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
@@ -1896,8 +1895,8 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
       @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
       @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2b[morbb,virtualsb,occcoreb,norbb][a,j] * T1a[norba,occcorea][i]
 
-      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * TT1b[virtualsb,occcoreb][b,i]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,norbb][a] * TT1a[virtualsa,occcorea][b,i]
+      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * TT1b[b,i]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,norbb][a] * TT1a[b,i]
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
       @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
@@ -1905,11 +1904,11 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
       @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
       @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2b[morbb,virtualsb,occcoreb,norbb][b,i] * T1a[virtualsa,morba][a]
 
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1b[virtualsb,occcoreb][b,j]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][j] * T1a[virtualsa,morba][b] * TT1a[virtualsa,occcorea][a,i]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1b[b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][j] * T1a[virtualsa,morba][b] * TT1a[a,i]
 
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1b[virtualsb,occcoreb][b,j]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][b] * T1a[norba,occcorea][j] * TT1a[virtualsa,occcorea][a,i]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1b[b,j]
+      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][b] * T1a[norba,occcorea][j] * TT1a[a,i]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2a[norba,virtualsa,morba,occcorea][b,j] * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T1a[norba,occcorea][j] * T1a[virtualsa,morba][b]
       @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][b,i] * T1a[norba,occcorea][j] * T1b[virtualsb,norbb][a]
diff --git a/test/2d_cc.jl b/test/2d_cc.jl
index ae010cf..9da196e 100644
--- a/test/2d_cc.jl
+++ b/test/2d_cc.jl
@@ -1,7 +1,7 @@
 using ElemCo
 @testset "Two-Determinant CCSD" begin
 epsilon    =   1.e-6
-td_ccsd_ref = -39.044571446954
+td_ccsd_ref = -39.044570270361
 frt_ccsd_ref = -39.043778623741794
 
 fcidump = joinpath(@__DIR__,"CH2.3B1.DZP.ROHF.FCIDUMP")

From b6bed9b52b421987ab720df2902e705f2b466f39 Mon Sep 17 00:00:00 2001
From: dnkats <d.kats@fkf.mpg.de>
Date: Wed, 3 Jan 2024 16:36:29 +0100
Subject: [PATCH 202/213] Add rccsd references (#113)

---
 docs/equations/equations.pdf  | Bin 212588 -> 213128 bytes
 docs/equations/equations.tex  |   2 +-
 docs/equations/references.bib |  29 ++++++++++++++++++++++++++++-
 examples/h2o.jl               |   2 +-
 4 files changed, 30 insertions(+), 3 deletions(-)

diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
index 6d36d2b12a8dc033f29029409f8ea2ea33be3442..c4374b4992c9139ea7f4fcbaf2946c7995fd479a 100644
GIT binary patch
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diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
index 0f55336..cd7caac 100644
--- a/docs/equations/equations.tex
+++ b/docs/equations/equations.tex
@@ -483,7 +483,7 @@ \section{Open-shell CCSD/DSCD Lagrangian}
 
 \subsection{Spin-restricted open-shell CCSD/DSCD}
 The spin-restricted versions \cmd{rccsd} and \cmd{rdcsd} are obtained through spin-projection of the
-residuals and amplitudes from the spin-dependent equations in each iteration. 
+residuals and amplitudes from the spin-dependent equations in each iteration. \cite{knowlesCoupled1993,knowlesErratum2000a} 
 
 In this section we use the following notation:
 \begin{equation}
diff --git a/docs/equations/references.bib b/docs/equations/references.bib
index bc3ecc2..28e5b8e 100755
--- a/docs/equations/references.bib
+++ b/docs/equations/references.bib
@@ -53,7 +53,7 @@ @article{hampelComparison1992
   journal = cpl,
   volume = {190},
   number = {1-2},
-  pages = {1--12},
+  pages = {1},
   issn = {0009-2614},
   doi = {10.1016/0009-2614(92)86093-W},
   abstract = {The coupled-cluster method restricted to single and double excitations from a closed-shell reference function (CCSD) and the corresponding quadratic configuration interaction method (QCISD) are formulated in terms of quantities which can be computed directly from the two-electron integrals in AO basis. A simple yet effective method to accelerate convergence in Brueckner coupled-cluster (BCCD) calculations is also described. Using this procedure BCCD calculations require no more effort than CCSD calculations. In order to compare the accuracy of all three methods potential energy functions and spectroscopic constants have been calculated for N2, CO, F2, and HF using large basis sets.},
@@ -81,3 +81,30 @@ @article{katsSparse2013
   doi = {10.1063/1.4798940},
   abstract = {Coupled-cluster methods offer unprecedented accuracy for a wide range of chemically important properties, but the steep scaling of computational cost with system size makes widespread use challenging. Local approximations, building on the short-range nature of electron correlation effects in insulators, help a great deal, but are much more complicated than their canonical counterparts. In this work we discuss an automated implementation scheme for local coupled-cluster methods, based on an interpreter and an underlying representation of sparse tensors. We demonstrate the efficacy of the approach through implementation of a very wide range of singles-and-doubles-based coupled-cluster schemes.},
 }
+
+@article{knowlesCoupled1993,
+  title = {Coupled Cluster Theory for High Spin, Open Shell Reference Wave Functions},
+  author = {Knowles, Peter J. and Hampel, Claudia and Werner, Hans-Joachim},
+  year = {1993},
+  journal = jcp,
+  volume = {99},
+  number = {7},
+  pages = {5219},
+  issn = {0021-9606, 1089-7690},
+  doi = {10.1063/1.465990},
+  abstract = {The coupled cluster method restricted to single and double excitations (CCSD) is considered for the case of a spin restricted Hartree{\textendash}Fock open shell reference determinant. A spin{\textendash}orbital based formulation, in which the cluster operator spans exactly the minimal first order interacting space, is presented, and computationally optimal working equations are given. In the limit of a large number of closed shell orbitals, the cost is identical to that of an optimum treatment of an equivalent closed shell problem, which is obtained as a special case of the formulation presented. The theory is applied to the calculation of a number of diatomic potential energy functions and compared with spin-unrestricted theory.},
+}
+
+@article{knowlesErratum2000a,
+  title = {Erratum: ``{{Coupled}} Cluster Theory for High Spin, Open Shell Reference Wave Functions'' [ {{J}}. {{Chem}}. {{Phys}}. 99, 5219 (1993)]},
+  author = {Knowles, Peter J. and Hampel, Claudia and Werner, Hans-Joachim},
+  year = {2000},
+  journal = jcp,
+  volume = {112},
+  number = {6},
+  pages = {3106},
+  issn = {0021-9606},
+  doi = {10.1063/1.480886},
+}
+
+
diff --git a/examples/h2o.jl b/examples/h2o.jl
index 2bbbde7..c6e869c 100644
--- a/examples/h2o.jl
+++ b/examples/h2o.jl
@@ -15,7 +15,7 @@ basis = Dict("ao"=>"cc-pVDZ",
 #@opt scf thr=1.e-14 maxit=2
 #@run dfhf
 @dfhf
-@dfints
+#@dfints
 ccmethod="dcsd"
 @cc ccmethod
 end

From 40fc5fc43d2d0ef5722b3f01adf965b4b1108d7b Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Wed, 3 Jan 2024 21:02:46 +0100
Subject: [PATCH 203/213] Rename R to K in kext

---
 src/cc.jl | 114 +++++++++++++++++++++++++++---------------------------
 1 file changed, 57 insertions(+), 57 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 3ac67bb..26391fe 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -956,20 +956,17 @@ function calc_ccsd_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=fals
         trioo = [CartesianIndex(i,j) for j in 1:nocc for i in 1:j]
         D2 = calc_D2(EC, T1, T2)[:,:,trioo]
         # <pq|rs> D^ij_rs
-        @tensoropt R2pqx[p,r,x] := int2[p,r,q,s] * D2[q,s,x]
+        @tensoropt K2pqx[p,r,x] := int2[p,r,q,s] * D2[q,s,x]
         D2 = nothing
-        Rpqoo = Array{Float64}(undef,norb,norb,nocc,nocc)
-        Rpqoo[:,:,trioo] = R2pqx
+        K2pq = Array{Float64}(undef,norb,norb,nocc,nocc)
+        K2pq[:,:,trioo] = K2pqx
         trioor = CartesianIndex.(reverse.(Tuple.(trioo)))
-        @tensor Rpqoo[:,:,trioor][p,q,x] = R2pqx[q,p,x]
-        R2pqx = nothing
-        #TODO: remove Rpqoo!
-        @tensor R2pq[a,b,i,j] := Rpqoo[a,b,i,j]
-        Rpqoo = nothing
+        @tensor K2pq[:,:,trioor][p,q,x] = K2pqx[q,p,x]
+        K2pqx = nothing
       else
         D2 = calc_D2(EC, T1, T2)
         # <pq|rs> D^ij_rs
-        @tensoropt R2pq[p,r,i,j] := int2[p,r,q,s] * D2[q,s,i,j]
+        @tensoropt K2pq[p,r,i,j] := int2[p,r,q,s] * D2[q,s,i,j]
         D2 = nothing
       end
     else
@@ -977,25 +974,26 @@ function calc_ccsd_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=fals
       tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j]
       D2 = calc_D2(EC, T1, T2, true)[tripp,:,:]
       # <pq|rs> D^ij_rs
-      @tensoropt rR2pq[p,r,i,j] := int2[p,r,x] * D2[x,i,j]
+      @tensoropt rK2pq[p,r,i,j] := int2[p,r,x] * D2[x,i,j]
       D2 = nothing
       # symmetrize R
-      @tensoropt R2pq[p,r,i,j] := rR2pq[p,r,i,j] + rR2pq[r,p,j,i]
+      @tensoropt K2pq[p,r,i,j] := rK2pq[p,r,i,j] + rK2pq[r,p,j,i]
+      rK2pq = nothing
     end
-    R2 += R2pq[SP['v'],SP['v'],:,:]
+    R2 += K2pq[SP['v'],SP['v'],:,:]
     if length(T1) > 0
       @tensoropt begin
-        R2[a,b,i,j] -= R2pq[SP['o'],SP['v'],:,:][k,b,i,j] * T1[a,k]
-        R2[a,b,i,j] -= R2pq[SP['v'],SP['o'],:,:][a,k,i,j] * T1[b,k]
-        R2[a,b,i,j] += R2pq[SP['o'],SP['o'],:,:][k,l,i,j] * T1[a,k] * T1[b,l]
+        R2[a,b,i,j] -= K2pq[SP['o'],SP['v'],:,:][k,b,i,j] * T1[a,k]
+        R2[a,b,i,j] -= K2pq[SP['v'],SP['o'],:,:][a,k,i,j] * T1[b,k]
+        R2[a,b,i,j] += K2pq[SP['o'],SP['o'],:,:][k,l,i,j] * T1[a,k] * T1[b,l]
         # singles residual contributions
-        R1[a,i] +=  2.0 * R2pq[SP['v'],SP['o'],:,:][a,k,i,k] - R2pq[SP['v'],SP['o'],:,:][a,k,k,i]
-        x1[k,i] := 2.0 * R2pq[SP['o'],SP['o'],:,:][k,l,i,l] - R2pq[SP['o'],SP['o'],:,:][k,l,l,i]
+        R1[a,i] +=  2.0 * K2pq[SP['v'],SP['o'],:,:][a,k,i,k] - K2pq[SP['v'],SP['o'],:,:][a,k,k,i]
+        x1[k,i] := 2.0 * K2pq[SP['o'],SP['o'],:,:][k,l,i,l] - K2pq[SP['o'],SP['o'],:,:][k,l,l,i]
         R1[a,i] -= x1[k,i] * T1[a,k]
       end
     end
     x1 = nothing
-    R2pq = nothing
+    K2pq = nothing
     t1 = print_time(EC,t1,"kext",2)
   else
     if !EC.options.cc.calc_d_vvvv
@@ -1417,100 +1415,102 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=
     if(EC.fd.uhf)
       # αα
       int2a = integ2(EC.fd,:α)
+      @assert ndims(int2a) == 3 "Triangular storage of integrals expected!"
       D2a = calc_D2(EC, T1a, T2a, :α)[tripp,:,:]
-      @tensoropt rR2pqa[p,r,i,j] := int2a[p,r,x] * D2a[x,i,j]
+      @tensoropt rK2pqa[p,r,i,j] := int2a[p,r,x] * D2a[x,i,j]
       D2a = nothing
       int2a = nothing
       # symmetrize R
-      @tensoropt R2pqa[p,r,i,j] := rR2pqa[p,r,i,j] + rR2pqa[r,p,j,i]
-      rR2pqa = nothing
-      R2a += R2pqa[SP['v'],SP['v'],:,:]
+      @tensoropt K2pqa[p,r,i,j] := rK2pqa[p,r,i,j] + rK2pqa[r,p,j,i]
+      rK2pqa = nothing
+      R2a += K2pqa[SP['v'],SP['v'],:,:]
       if n_occb_orbs(EC) > 0
         # ββ
         int2b = integ2(EC.fd,:β)
         D2b = calc_D2(EC, T1b, T2b, :β)[tripp,:,:]
-        @tensoropt rR2pqb[p,r,i,j] := int2b[p,r,x] * D2b[x,i,j]
+        @tensoropt rK2pqb[p,r,i,j] := int2b[p,r,x] * D2b[x,i,j]
         D2b = nothing
         int2b = nothing
         # symmetrize R
-        @tensoropt R2pqb[p,r,i,j] := rR2pqb[p,r,i,j] + rR2pqb[r,p,j,i]
-        rR2pqb = nothing
-        R2b += R2pqb[SP['V'],SP['V'],:,:]
+        @tensoropt K2pqb[p,r,i,j] := rK2pqb[p,r,i,j] + rK2pqb[r,p,j,i]
+        rK2pqb = nothing
+        R2b += K2pqb[SP['V'],SP['V'],:,:]
         # αβ
         int2ab = integ2(EC.fd,:αβ)
         D2ab = calc_D2ab(EC, T1a, T1b, T2ab)
-        @tensoropt R2pqab[p,r,i,j] := int2ab[p,r,q,s] * D2ab[q,s,i,j]
+        @tensoropt K2pqab[p,r,i,j] := int2ab[p,r,q,s] * D2ab[q,s,i,j]
         D2ab = nothing
         int2ab = nothing
-        R2ab += R2pqab[SP['v'],SP['V'],:,:]
+        R2ab += K2pqab[SP['v'],SP['V'],:,:]
       end
     else
       int2 = integ2(EC.fd)
+      @assert ndims(int2) == 3 "Triangular storage of integrals expected!"
       # αα
       D2a = calc_D2(EC, T1a, T2a, :α)[tripp,:,:]
-      @tensoropt rR2pqa[p,r,i,j] := int2[p,r,x] * D2a[x,i,j]
+      @tensoropt rK2pqa[p,r,i,j] := int2[p,r,x] * D2a[x,i,j]
       D2a = nothing
       # symmetrize R
-      @tensoropt R2pqa[p,r,i,j] := rR2pqa[p,r,i,j] + rR2pqa[r,p,j,i]
-      rR2pqa = nothing
-      R2a += R2pqa[SP['v'],SP['v'],:,:]
+      @tensoropt K2pqa[p,r,i,j] := rK2pqa[p,r,i,j] + rK2pqa[r,p,j,i]
+      rK2pqa = nothing
+      R2a += K2pqa[SP['v'],SP['v'],:,:]
       if n_occb_orbs(EC) > 0
         # ββ
         D2b = calc_D2(EC, T1b, T2b, :β)[tripp,:,:]
-        @tensoropt rR2pqb[p,r,i,j] := int2[p,r,x] * D2b[x,i,j]
+        @tensoropt rK2pqb[p,r,i,j] := int2[p,r,x] * D2b[x,i,j]
         D2b = nothing
         # symmetrize R
-        @tensoropt R2pqb[p,r,i,j] := rR2pqb[p,r,i,j] + rR2pqb[r,p,j,i]
-        rR2pqb = nothing
-        R2b += R2pqb[SP['V'],SP['V'],:,:]
+        @tensoropt K2pqb[p,r,i,j] := rK2pqb[p,r,i,j] + rK2pqb[r,p,j,i]
+        rK2pqb = nothing
+        R2b += K2pqb[SP['V'],SP['V'],:,:]
         # αβ
         D2ab_full = calc_D2ab(EC, T1a, T1b, T2ab, true)
         D2ab = D2ab_full[tripp,:,:] 
         D2abT = permutedims(D2ab_full,(2,1,4,3))[tripp,:,:]
         D2ab_full = nothing
-        @tensoropt R2pqab[p,r,i,j] := int2[p,r,x] * D2ab[x,i,j]
-        @tensoropt R2pqab[p,r,i,j] += int2[r,p,x] * D2abT[x,j,i]
+        @tensoropt K2pqab[p,r,i,j] := int2[p,r,x] * D2ab[x,i,j]
+        @tensoropt K2pqab[p,r,i,j] += int2[r,p,x] * D2abT[x,j,i]
         D2ab = nothing
         D2abT = nothing
-        R2ab += R2pqab[SP['v'],SP['V'],:,:]
+        R2ab += K2pqab[SP['v'],SP['V'],:,:]
       end
     end
     if length(T1a) > 0
       @tensoropt begin
-        R2a[a,b,i,j] -= R2pqa[SP['o'],SP['v'],:,:][k,b,i,j] * T1a[a,k]
-        R2a[a,b,i,j] -= R2pqa[SP['v'],SP['o'],:,:][a,k,i,j] * T1a[b,k]
-        R2a[a,b,i,j] += R2pqa[SP['o'],SP['o'],:,:][k,l,i,j] * T1a[a,k] * T1a[b,l]
+        R2a[a,b,i,j] -= K2pqa[SP['o'],SP['v'],:,:][k,b,i,j] * T1a[a,k]
+        R2a[a,b,i,j] -= K2pqa[SP['v'],SP['o'],:,:][a,k,i,j] * T1a[b,k]
+        R2a[a,b,i,j] += K2pqa[SP['o'],SP['o'],:,:][k,l,i,j] * T1a[a,k] * T1a[b,l]
         # singles residual contributions
-        R1a[a,i] +=  R2pqa[SP['v'],SP['o'],:,:][a,k,i,k] 
-        x1a[k,i] :=  R2pqa[SP['o'],SP['o'],:,:][k,l,i,l]
+        R1a[a,i] +=  K2pqa[SP['v'],SP['o'],:,:][a,k,i,k] 
+        x1a[k,i] :=  K2pqa[SP['o'],SP['o'],:,:][k,l,i,l]
         R1a[a,i] -= x1a[k,i] * T1a[a,k]
       end
     end
     if length(T1b) > 0
       @tensoropt begin
-        R2b[a,b,i,j] -= R2pqb[SP['O'],SP['V'],:,:][k,b,i,j] * T1b[a,k]
-        R2b[a,b,i,j] -= R2pqb[SP['V'],SP['O'],:,:][a,k,i,j] * T1b[b,k]
-        R2b[a,b,i,j] += R2pqb[SP['O'],SP['O'],:,:][k,l,i,j] * T1b[a,k] * T1b[b,l]
+        R2b[a,b,i,j] -= K2pqb[SP['O'],SP['V'],:,:][k,b,i,j] * T1b[a,k]
+        R2b[a,b,i,j] -= K2pqb[SP['V'],SP['O'],:,:][a,k,i,j] * T1b[b,k]
+        R2b[a,b,i,j] += K2pqb[SP['O'],SP['O'],:,:][k,l,i,j] * T1b[a,k] * T1b[b,l]
         # singles residual contributions
-        R1b[a,i] += R2pqb[SP['V'],SP['O'],:,:][a,k,i,k]
-        x1b[k,i] := R2pqb[SP['O'],SP['O'],:,:][k,l,i,l]
+        R1b[a,i] += K2pqb[SP['V'],SP['O'],:,:][a,k,i,k]
+        x1b[k,i] := K2pqb[SP['O'],SP['O'],:,:][k,l,i,l]
         R1b[a,i] -= x1b[k,i] * T1b[a,k]
       end
     end
     if n_occ_orbs(EC) > 0 && n_occb_orbs(EC) > 0 && length(T1a) > 0
       @tensoropt begin
-        R2ab[a,b,i,j] -= R2pqab[SP['o'],SP['V'],:,:][k,b,i,j] * T1a[a,k]
-        R2ab[a,b,i,j] -= R2pqab[SP['v'],SP['O'],:,:][a,k,i,j] * T1b[b,k]
-        R2ab[a,b,i,j] += R2pqab[SP['o'],SP['O'],:,:][k,l,i,j] * T1a[a,k] * T1b[b,l]
-        R1a[a,i] += R2pqab[SP['v'],SP['O'],:,:][a,k,i,k] 
-        x1a1[k,i] := R2pqab[SP['o'],SP['O'],:,:][k,l,i,l]
+        R2ab[a,b,i,j] -= K2pqab[SP['o'],SP['V'],:,:][k,b,i,j] * T1a[a,k]
+        R2ab[a,b,i,j] -= K2pqab[SP['v'],SP['O'],:,:][a,k,i,j] * T1b[b,k]
+        R2ab[a,b,i,j] += K2pqab[SP['o'],SP['O'],:,:][k,l,i,j] * T1a[a,k] * T1b[b,l]
+        R1a[a,i] += K2pqab[SP['v'],SP['O'],:,:][a,k,i,k] 
+        x1a1[k,i] := K2pqab[SP['o'],SP['O'],:,:][k,l,i,l]
         R1a[a,i] -= x1a1[k,i] * T1a[a,k]
-        R1b[a,i] += R2pqab[SP['o'],SP['V'],:,:][k,a,k,i] 
-        x1b1[k,i] := R2pqab[SP['o'],SP['O'],:,:][l,k,l,i]
+        R1b[a,i] += K2pqab[SP['o'],SP['V'],:,:][k,a,k,i] 
+        x1b1[k,i] := K2pqab[SP['o'],SP['O'],:,:][l,k,l,i]
         R1b[a,i] -= x1b1[k,i] * T1b[a,k]
       end
     end
-    (R2pqa, R2pqb, R2pqab) = (nothing, nothing, nothing)
+    (K2pqa, K2pqb, K2pqab) = (nothing, nothing, nothing)
     (x1a, x1b, x1ab) = (nothing, nothing, nothing)
   else
     d_vvvv = load(EC,"d_vvvv")

From a14ae3f90fc3c48ee3e5357c554372371c5e706c Mon Sep 17 00:00:00 2001
From: dnkats <d.kats@fkf.mpg.de>
Date: Mon, 8 Jan 2024 11:01:14 +0100
Subject: [PATCH 204/213] Update examples to use with non-devel ElemCo package
 (#115)

---
 examples/H2O.xyz        |     5 +
 examples/bo-dcsd.jl     |    24 +-
 examples/dcsd.jl        |    16 +-
 examples/dcsd4allxyz.jl |     6 +-
 examples/h2o.jl         |     4 +-
 examples/h2o/FCIDUMP    | 38511 ++++++++++++++++++++++++++++++++++++++
 6 files changed, 38536 insertions(+), 30 deletions(-)
 create mode 100644 examples/H2O.xyz
 create mode 100644 examples/h2o/FCIDUMP

diff --git a/examples/H2O.xyz b/examples/H2O.xyz
new file mode 100644
index 0000000..8fd3b34
--- /dev/null
+++ b/examples/H2O.xyz
@@ -0,0 +1,5 @@
+3
+
+  H          0.00000000        -0.76041309         0.52272875
+  H          0.00000000         0.76041309         0.52272875
+  O          0.00000000         0.00000000        -0.06586237
diff --git a/examples/bo-dcsd.jl b/examples/bo-dcsd.jl
index 9381732..880aebf 100644
--- a/examples/bo-dcsd.jl
+++ b/examples/bo-dcsd.jl
@@ -1,14 +1,10 @@
 # example: calculate DCSD/BO-HF/DCSD for all FCIDUMPs in "./*/" folders
-# create a symbolic link in the current directory pointing the ElemCo.jl-devel folder
-# ln -s <path-to-ElemCo.jl-devel-folder> .
-
-include("ElemCo.jl-devel/src/ElemCo.jl")
-using .ElemCo
+using ElemCo
 
 # if non-empty list: calculate only specified folders
 calc_only = []
 # don't calculate the following folders
-dont_calc = ["ElemCo.jl-devel"]
+dont_calc = []
 for dir in readdir()
   if length(calc_only) > 0 && dir ∉ calc_only
     continue
@@ -18,13 +14,15 @@ for dir in readdir()
   end
   println(dir)
   cd(dir)
-  output = "bo-dcsd.out"
-  redirect_stdio(stdout=output) do
-    fcidump="FCIDUMP"
-    @cc dcsd
-    EBOHF = @bohf
-    @transform_ints biorth
-    @cc dcsd
+  if isfile("FCIDUMP")
+    output = "bo-dcsd.out"
+    redirect_stdio(stdout=output) do
+      fcidump="FCIDUMP"
+      @cc dcsd
+      EBOHF = @bohf
+      @transform_ints biorth
+      @cc dcsd
+    end
   end
   cd("..")
 end
diff --git a/examples/dcsd.jl b/examples/dcsd.jl
index 7417feb..2148cf3 100644
--- a/examples/dcsd.jl
+++ b/examples/dcsd.jl
@@ -1,14 +1,10 @@
 # example: calculate DCSD for all FCIDUMPs in "./*/" folders
-# create a symbolic link in the current directory pointing the ElemCo.jl-devel folder
-# ln -s <path-to-ElemCo.jl-devel-folder> .
-
-include("ElemCo.jl-devel/src/ElemCo.jl")
-using .ElemCo
+using ElemCo
 
 # if non-empty list: calculate only specified folders
 calc_only = []
 # don't calculate the following folders
-dont_calc = ["ElemCo.jl-devel"]
+dont_calc = []
 for dir in readdir()
   if length(calc_only) > 0 && dir ∉ calc_only
     continue
@@ -18,9 +14,11 @@ for dir in readdir()
   end
   println(dir)
   cd(dir)
-  output = "dcsd.out"
-  redirect_stdio(stdout=output) do
-    @cc dcsd fcidump="FCIDUMP"
+  if isfile("FCIDUMP")
+    output = "dcsd.out"
+    redirect_stdio(stdout=output) do
+      @cc dcsd fcidump="FCIDUMP"
+    end
   end
   cd("..")
 end
diff --git a/examples/dcsd4allxyz.jl b/examples/dcsd4allxyz.jl
index 861697f..89e34a0 100644
--- a/examples/dcsd4allxyz.jl
+++ b/examples/dcsd4allxyz.jl
@@ -1,9 +1,5 @@
 # example: calculate DCSD for all xyz files in the current directory
-# create a symbolic link in the current directory pointing the ElemCo.jl-devel folder
-# ln -s <path-to-ElemCo.jl-devel-folder> .
-
-include("ElemCo.jl-devel/src/ElemCo.jl")
-using .ElemCo
+using ElemCo
 
 # if non-empty list: calculate only specified xyz files
 calc_only = []
diff --git a/examples/h2o.jl b/examples/h2o.jl
index c6e869c..e00687b 100644
--- a/examples/h2o.jl
+++ b/examples/h2o.jl
@@ -1,6 +1,4 @@
-include("ElemCo.jl-devel/src/ElemCo.jl")
-using .ElemCo
-#using ElemCo
+using ElemCo
 
 function main()
 geometry="bohr
diff --git a/examples/h2o/FCIDUMP b/examples/h2o/FCIDUMP
new file mode 100644
index 0000000..9328efe
--- /dev/null
+++ b/examples/h2o/FCIDUMP
@@ -0,0 +1,38511 @@
+ &FCI NORB= 23,NELEC=  8,MS2= 0,
+  ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,
+  ISYM=1,
+  OCC=  4,  0,  0,  0,  0,  0,  0,  0,
+  CLOSED=  4,  0,  0,  0,  0,  0,  0,  0,
+  FOCK=    -20.664247973873,     -1.203153630979,     -0.507859856914,     -0.448525304166,     -0.435153468620,
+      -0.007065811305,      0.029354977956,      0.601677895004,      0.645651244177,      1.143915277981,      1.198879778275,      1.217559235399,      1.300078510568,      1.453837797829,      1.463154931390,      1.505048297835,      1.531348087425,      1.769369948560,      2.055559800475,      2.956421081546,      2.964182607811,      2.964634056339,      3.025104669139,
+ /
+  0.7784836896442416E+00   1   1   1   1
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+  0.1426020155590999E-15  20   7   0   0
+  0.2163340899690380E-15  20   8   0   0
+  0.1122071922884742E-12  20   9   0   0
+  0.3774924694847834E-14  20  10   0   0
+  0.8088517765794943E-15  20  11   0   0
+ -0.4285207649391532E-15  20  12   0   0
+ -0.1143730482492762E+00  20  13   0   0
+ -0.1642660788106502E-13  20  14   0   0
+  0.4883421152837595E-14  20  15   0   0
+  0.2280055349168295E-12  20  16   0   0
+ -0.4293316191655525E-15  20  17   0   0
+ -0.2612630626299486E-14  20  18   0   0
+  0.1438574130685309E-15  20  19   0   0
+ -0.1986792837245873E+01  20  20   0   0
+  0.7269899351039336E-15  21   1   0   0
+ -0.2638617692147604E-01  21   2   0   0
+  0.1509620251363542E-14  21   3   0   0
+  0.1321298580607169E-15  21   4   0   0
+ -0.1327737772095427E-15  21   5   0   0
+  0.1340599401094465E-14  21   6   0   0
+ -0.2441127478336580E-15  21   7   0   0
+ -0.7514302397716938E-16  21   8   0   0
+ -0.3925662834372303E-01  21   9   0   0
+  0.3075929554577342E-15  21  10   0   0
+ -0.1941533963301354E-14  21  11   0   0
+  0.3733740693143973E-15  21  12   0   0
+ -0.3275929883061351E-12  21  13   0   0
+  0.2347825054602560E-16  21  14   0   0
+ -0.7727677578041086E-16  21  15   0   0
+ -0.8082975268606929E-01  21  16   0   0
+  0.2009203987684489E-14  21  17   0   0
+ -0.2061054281431513E-14  21  18   0   0
+  0.2996185346347848E-16  21  19   0   0
+ -0.1080329209625391E-13  21  20   0   0
+ -0.1982974664116738E+01  21  21   0   0
+ -0.2488631999616675E-01  22   1   0   0
+ -0.2228236096504042E-15  22   2   0   0
+  0.6643990912991171E-15  22   3   0   0
+  0.9846090770008503E-02  22   4   0   0
+ -0.4851902192497204E-01  22   5   0   0
+ -0.3538835890992686E-15  22   6   0   0
+  0.1486684376281360E-01  22   7   0   0
+  0.3587408148320037E-14  22   8   0   0
+ -0.1154023419308517E-14  22   9   0   0
+  0.1362542232949367E+00  22  10   0   0
+ -0.3212491037074550E-14  22  11   0   0
+  0.2204975901417072E+00  22  12   0   0
+  0.2176793632617900E-14  22  13   0   0
+ -0.2102484852883890E-14  22  14   0   0
+ -0.3693310442628028E-01  22  15   0   0
+ -0.6757809240177339E-16  22  16   0   0
+ -0.4850286838831153E-14  22  17   0   0
+ -0.3164977281900967E+00  22  18   0   0
+  0.5366465958652118E-02  22  19   0   0
+  0.1143768099694776E-14  22  20   0   0
+  0.6649307032518677E-15  22  21   0   0
+ -0.1855357296970998E+01  22  22   0   0
+ -0.1000068083900629E-14  23   1   0   0
+  0.2348733992481554E-14  23   2   0   0
+ -0.1304067133085631E-01  23   3   0   0
+ -0.1040834085586084E-15  23   4   0   0
+ -0.1422473250300982E-14  23   5   0   0
+  0.5899310853580669E-01  23   6   0   0
+  0.2303712776097200E-14  23   7   0   0
+ -0.7042940966450362E-02  23   8   0   0
+ -0.2573530453927383E-14  23   9   0   0
+ -0.6244028731561269E-14  23  10   0   0
+ -0.2225663685313323E+00  23  11   0   0
+  0.3558351530097426E-14  23  12   0   0
+ -0.2830547785274383E-13  23  13   0   0
+  0.1794491834033213E+00  23  14   0   0
+ -0.2796374243274613E-14  23  15   0   0
+  0.1119631048497695E-15  23  16   0   0
+  0.4468175740531158E+00  23  17   0   0
+ -0.3098216128094577E-14  23  18   0   0
+ -0.1723610403708831E-15  23  19   0   0
+  0.7595243902043546E-16  23  20   0   0
+  0.1254192502367445E-14  23  21   0   0
+ -0.7441963711940502E-15  23  22   0   0
+ -0.1758006697560220E+01  23  23   0   0
+ -0.5540602651566613E+02   0   0   0   0

From e3f7bbb80dc68c460fd1a2c33c44c9a568b31d58 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 12 Jan 2024 11:14:33 +0100
Subject: [PATCH 205/213] Add module with physical constants

---
 docs/make.jl          |  1 +
 docs/src/constants.md |  9 ++++++
 src/ElemCo.jl         |  1 +
 src/constants.jl      | 71 +++++++++++++++++++++++++++++++++++++++++++
 src/msystem.jl        |  8 ++---
 test/df_mcscf.jl      |  2 +-
 6 files changed, 86 insertions(+), 6 deletions(-)
 create mode 100644 docs/src/constants.md
 create mode 100644 src/constants.jl

diff --git a/docs/make.jl b/docs/make.jl
index cd956fb..75d3415 100644
--- a/docs/make.jl
+++ b/docs/make.jl
@@ -23,6 +23,7 @@ makedocs(
       "bohf.md",
       "cc.md",
       "cctools.md",
+      "constants.md",
       "decomptools.md",
       "dfcc.md",
       "dfdump.md",
diff --git a/docs/src/constants.md b/docs/src/constants.md
new file mode 100644
index 0000000..ddefe03
--- /dev/null
+++ b/docs/src/constants.md
@@ -0,0 +1,9 @@
+# Constants and transformations between units
+
+```@meta
+CurrentModule = ElemCo.Constants
+```
+
+```@autodocs
+Modules = [Constants]
+``` 
diff --git a/src/ElemCo.jl b/src/ElemCo.jl
index c1f3e98..e2492f1 100644
--- a/src/ElemCo.jl
+++ b/src/ElemCo.jl
@@ -7,6 +7,7 @@ module ElemCo
 
 include("abstractEC.jl")
 include("utils.jl")
+include("constants.jl")
 include("myio.jl")
 include("mnpy.jl")
 include("dump.jl")
diff --git a/src/constants.jl b/src/constants.jl
new file mode 100644
index 0000000..281cfbd
--- /dev/null
+++ b/src/constants.jl
@@ -0,0 +1,71 @@
+"""
+Various constants for the package.
+
+Individual constants are not exported. Use `Constants.<name>` to access them.
+"""
+module Constants
+
+# Major (exact) constants
+""" speed of light in vacuum [``m~s^{-1}``]"""
+const C = 299792458
+""" Boltzmann constant [``J~K^{-1}``]"""
+const KB = 1.380649e-23
+""" Planck constant [``J~s``]"""
+const H = 6.62607015e-34
+""" elementary charge [``C``]"""
+const E = 1.602176634e-19
+""" Avogadro constant [``mol^{-1}``]"""
+const NA = 6.02214076e23
+
+# Measured and combined constants
+""" reduced Planck constant [``J~s``]"""
+const HBAR = H/(2*pi) # 1.0545718176e-34
+""" vacuum magnetic permeability [``N~A^{-2}``]"""
+const MU0 = 1.25663706212e-6
+""" vacuum electric permittivity [``F~m^{-1}``]"""
+const EPS0 = 1/(MU0*C^2) # 8.8541878128e-12
+""" electron mass [``kg``]"""
+const ME = 9.1093837015e-31
+""" proton mass [``kg``]"""
+const MP = 1.67262192369e-27
+""" neutron mass [``kg``]"""
+const MN = 1.67492749804e-27
+""" Bohr radius [``m``]"""
+const A0 = EPS0*H^2/(pi*ME*E^2) # 5.291772109e-11
+""" Hartree energy [``J``]"""
+const HARTREE = HBAR^2/(ME*A0^2) # 4.359744722e-18
+""" atomic mass unit [``kg``]"""
+const AMU = 1.66053906660e-27
+
+# Other constants
+""" kcal/mol [``J~mol^{-1}``]"""
+const KCAL = 4184
+""" Debye [``C~m``]"""
+const DEBYE = 1e-21/C # 3.33564095198152e-30
+
+
+# Transformations between units 
+# length
+""" Bohr to meter [``m~au^{-1}``]"""
+const BOHR2METER = A0
+""" Bohr to angstrom [``\\AA~au^{-1}``]"""
+const BOHR2ANGSTROM = A0*1e10 # 0.5291772109
+# energy
+""" Hartree to eV [``eV~E_h^{-1}``]"""
+const HARTREE2EV = HARTREE/E # 27.211386246
+""" Hartree to kcal/mol [``kcal~mol^{-1}~E_h^{-1}``]"""
+const HARTREE2KCAL = HARTREE*NA/KCAL # 627.509474
+""" Hartree to kJ/mol [``kJ~mol^{-1}~E_h^{-1}``]"""
+const HARTREE2KJ = HARTREE*NA/1000 # 2625.499639
+""" Hartree to cm^{-1} [``cm^{-1}~E_h^{-1}``]"""
+const HARTREE2CM = HARTREE/(H*C*100) # 219474.63
+""" Hartree to Kelvin [``K~E_h^{-1}``]"""
+const HARTREE2K = HARTREE/KB # 315775.025
+# dipole moment
+""" au to Debye [``D~au^{-1}``]"""
+const AU2DEBYE = E*A0/DEBYE # 2.541746
+# mass
+""" atomic mass unit to kg [``kg~u^{-1}``]"""
+const AMU2KG = AMU
+
+end #module
\ No newline at end of file
diff --git a/src/msystem.jl b/src/msystem.jl
index e78e2a2..abe83b7 100644
--- a/src/msystem.jl
+++ b/src/msystem.jl
@@ -5,6 +5,7 @@ module MSystem
 using Printf
 using DocStringExtensions
 using ..ElemCo.ECInts
+using ..ElemCo.Constants
 export MSys, ms_exists, Basis, ACenter, genxyz, nuclear_repulsion, bond_length, electron_distribution
 export guess_nelec, guess_norb, guess_ncore
 export generate_basis
@@ -12,9 +13,6 @@ export generate_basis
 include("elements.jl")
 include("minbas.jl")
 
-const BOHR2ANGSTROM = 0.52917721
-const ANGSTROM2BOHR = 1/BOHR2ANGSTROM
-
 """
 Basis set
 
@@ -105,7 +103,7 @@ function a2b(vals,skip)
   if skip
     return vals
   else
-    return vals*ANGSTROM2BOHR
+    return vals/Constants.BOHR2ANGSTROM
   end
 end
 
@@ -118,7 +116,7 @@ function b2a(vals,skip)
   if skip
     return vals
   else
-    return vals*BOHR2ANGSTROM
+    return vals*Constants.BOHR2ANGSTROM
   end
 end
 
diff --git a/test/df_mcscf.jl b/test/df_mcscf.jl
index 5059a9b..42845e6 100644
--- a/test/df_mcscf.jl
+++ b/test/df_mcscf.jl
@@ -1,7 +1,7 @@
 using ElemCo
 
 @testset "DF-MCSCF HIGH-SPIN OPEN SHELL Test" begin
-epsilon    =   1.e-8
+epsilon    =   1.e-6
 EMCSCF_test   = -75.39523234954376
 
 geometry="h2o.xyz"

From f4fb473cf676f48731df250d39776655dbe6eb38 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 12 Jan 2024 12:48:42 +0100
Subject: [PATCH 206/213] Remove duplicated comment

---
 src/cctools.jl | 9 ---------
 1 file changed, 9 deletions(-)

diff --git a/src/cctools.jl b/src/cctools.jl
index 51b1d1d..0a866df 100644
--- a/src/cctools.jl
+++ b/src/cctools.jl
@@ -147,15 +147,6 @@ function spin_project_amplitudes(EC::ECInfo, with_singles=true)
   save!(EC, "T_vVoO", T2ab)
 end
 
-"""
-    calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false)
-
-  Calculate coupled-cluster closed-shell singles energy 
-  using dressed fock matrix.
-
-  if `fock_only` is true, the energy will be calculated using only non-dressed fock matrix.
-"""
-
 """
     calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false)
 

From ea8ccbcd345d5cdeef7e13683f48228fc0018ce3 Mon Sep 17 00:00:00 2001
From: dnkats <d.kats@fkf.mpg.de>
Date: Fri, 12 Jan 2024 12:51:41 +0100
Subject: [PATCH 207/213] Remove duplicated comment (#117)


From 0134da31c888dc1dbb05ce1174fd9450893faae9 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Fri, 12 Jan 2024 16:13:29 +0100
Subject: [PATCH 208/213] Add option to heat up starting guess in BOHF

---
 src/bohf.jl        | 125 ++++++++++++++++++++++++++++++++++++++++-----
 src/fockfactory.jl |  65 ++++++++++++++++++++++-
 src/options.jl     |   2 +
 src/tensortools.jl |   2 +
 4 files changed, 181 insertions(+), 13 deletions(-)

diff --git a/src/bohf.jl b/src/bohf.jl
index d83d040..9da174f 100644
--- a/src/bohf.jl
+++ b/src/bohf.jl
@@ -4,15 +4,34 @@
 module BOHF
 using LinearAlgebra, TensorOperations, Printf
 using ..ElemCo.Utils
+using ..ElemCo.Constants
 using ..ElemCo.ECInfos
 using ..ElemCo.TensorTools
 using ..ElemCo.FciDump
+using ..ElemCo.OrbTools
 using ..ElemCo.FockFactory
 using ..ElemCo.DIIS
 
 export bohf, bouhf
 export guess_boorb
 
+"""
+    left_from_right(cMOr)
+
+  Calculate left BO-MO coefficients from right BO-MO coefficients.
+"""
+function left_from_right(cMOr)
+  if is_unrestricted_MO(cMOr)
+    cMOl = Any[0.0, 0.0]
+    for ispin = 1:2
+      cMOl[ispin] = (inv(cMOr[ispin]))'
+    end
+  else
+    cMOl = (inv(cMOr))'
+  end
+  return cMOl
+end
+
 """
     guess_boorb(EC::ECInfo, guess::Symbol, uhf=false)
 
@@ -41,14 +60,8 @@ function guess_boorb(EC::ECInfo, guess::Symbol, uhf=false)
   else
     error("Unknown guess for MO coefficients: ", guess)
   end
-  if uhf
-    cMOl = Any[0.0, 0.0]
-    for ispin = 1:2
-      cMOl[ispin] = (inv(cMOr[ispin]))'
-    end
-  else
-    cMOl = (inv(cMOr))'
-  end
+  cMOl = left_from_right(cMOr)
+  cMOl, cMOr = heatup(EC, cMOl, cMOr, EC.options.scf.temperature_guess) 
   return cMOl, cMOr
 end
 
@@ -73,9 +86,9 @@ function guess_bo_hcore(EC::ECInfo, uhf)
     ϵ,cMOr = eigen(hsmall)
     rotate_eigenvectors_to_real!(cMOr,ϵ)
     if uhf
-      CMOr_final[isp] = cMOr
+      CMOr_final[isp] = real.(cMOr)
     else
-      CMOr_final = cMOr
+      CMOr_final = real.(cMOr)
     end
     isp += 1
   end
@@ -100,6 +113,94 @@ function guess_bo_gwh(EC::ECInfo, uhf)
   error("not implemented yet")
 end
 
+"""
+    heatup(EC::ECInfo, cMOl, cMOr, temperature)
+
+  Heat up BO-MO coefficients to `temperature` according to Fermi-Dirac.
+  
+  Returns new BO-MO coefficients `cMOl, cMOr`
+"""
+function heatup(EC::ECInfo, cMOl, cMOr, temperature)
+  if temperature < 1.e-10
+    return cMOl, cMOr
+  end
+  println("Heating up starting guess to ", temperature, " K")
+  if is_unrestricted_MO(cMOr)
+    return unrestricted_heatup(EC, cMOl, cMOr, temperature)
+  else
+    return closed_shell_heatup(EC, cMOl, cMOr, temperature)
+  end
+end
+
+"""
+    closed_shell_heatup(EC::ECInfo, cMOl, cMOr, temperature)
+
+  Heat up closed-shell BO-MO coefficients to `temperature` according to Fermi-Dirac.
+"""
+function closed_shell_heatup(EC::ECInfo, cMOl, cMOr, temperature)
+  fock = gen_fock(EC, cMOl, cMOr)
+  ϵ,cMOr = eigen(fock)
+  rotate_eigenvectors_to_real!(cMOr, ϵ)
+  cMOr = real.(cMOr)
+  nocc = n_occ_orbs(EC)
+  nelec = 2*nocc
+  den4temp = density4temperature(EC, ϵ, cMOr, nocc, nelec, temperature)
+  fock = gen_fock(EC, den4temp)
+  ϵ,cMOr = eigen(fock)
+  rotate_eigenvectors_to_real!(cMOr, ϵ)
+  cMOr = real.(cMOr)
+  cMOl = left_from_right(cMOr)
+  return cMOl, cMOr
+end
+
+function unrestricted_heatup(EC::ECInfo, cMOl, cMOr, temperature)
+  SP = EC.space
+  fock = gen_ufock(EC, cMOl, cMOr)
+  ϵ = Any[0.0, 0.0]
+  den4temp = Any[0.0, 0.0]
+  cMOr_out = Any[0.0, 0.0]
+  cMOl_out = Any[0.0, 0.0]
+  for (ispin, sp) = enumerate(['o', 'O'])
+    ϵ[ispin],cMOr_out[ispin] = eigen(fock[ispin])
+    rotate_eigenvectors_to_real!(cMOr_out[ispin], ϵ[ispin])
+    cMOr_out[ispin] = real.(cMOr_out[ispin])
+    nocc = length(SP[sp])
+    nelec = nocc
+    den4temp[ispin] = density4temperature(EC, ϵ[ispin], cMOr_out[ispin], nocc, nelec, temperature)
+  end
+  fock = gen_ufock(EC, den4temp)
+  for (ispin, sp) = enumerate(['o', 'O'])
+    ϵ[ispin],cMOr_out[ispin] = eigen(fock[ispin])
+    rotate_eigenvectors_to_real!(cMOr_out[ispin], ϵ[ispin])
+    cMOr_out[ispin] = real.(cMOr_out[ispin])
+    cMOl_out[ispin] = left_from_right(cMOr_out[ispin])
+  end
+  return cMOl_out, cMOr_out
+end
+
+"""
+    density4temperature(EC::ECInfo, ϵ, cMOr, nocc, nelec, temperature)
+
+  Calculate density matrix for `temperature` according to Fermi-Dirac.
+"""
+function density4temperature(EC::ECInfo, ϵ, cMOr, nocc, nelec, temperature)
+  cMOl = (inv(cMOr))'
+  fermi = (ϵ[nocc] + ϵ[nocc+1])/2
+  function occfun(eps) 
+    if eps < fermi
+      return 1/(1+exp((eps-fermi)*Constants.HARTREE2K/temperature))
+    else
+      ex = exp(-(eps-fermi)*Constants.HARTREE2K/temperature)
+      return ex/(1+ex) 
+    end
+  end
+  occupation = occfun.(ϵ)
+  occupation .*= nelec / sum(occupation)
+  println("occupation: ", occupation[occupation .> 0.0])
+  return gen_frac_density_matrix(EC, cMOl, cMOr, occupation)
+end
+
+
 """ 
     bohf(EC::ECInfo)
 
@@ -123,7 +224,7 @@ function bohf(EC::ECInfo)
   flush(stdout)
   t0 = time_ns()
   for it=1:EC.options.scf.maxit
-    fock = gen_fock(EC,cMOl,cMOr)
+    fock = gen_fock(EC, cMOl, cMOr)
     den = gen_density_matrix(EC, cMOl, cMOr, SP['o'])
     fhsmall = fock + hsmall
     @tensoropt efhsmall = den[p,q]*fhsmall[p,q]
@@ -179,7 +280,7 @@ function bouhf(EC::ECInfo)
   flush(stdout)
   t0 = time_ns()
   for it=1:EC.options.scf.maxit
-    fock = gen_ufock(EC,cMOl,cMOr)
+    fock = gen_ufock(EC, cMOl, cMOr)
     efhsmall = Any[0.0, 0.0]
     Δfock = Any[zeros(norb,norb), zeros(norb,norb)]
     var = 0.0
diff --git a/src/fockfactory.jl b/src/fockfactory.jl
index 08d1c47..2177f6d 100644
--- a/src/fockfactory.jl
+++ b/src/fockfactory.jl
@@ -14,7 +14,8 @@ using ..ElemCo.FciDump
 using ..ElemCo.ECInts
 using ..ElemCo.OrbTools
 
-export gen_fock, gen_ufock, gen_dffock, gen_density_matrix
+export gen_fock, gen_ufock, gen_dffock
+export gen_density_matrix, gen_frac_density_matrix
 
 """ 
     gen_fock(EC::ECInfo)
@@ -75,6 +76,38 @@ function gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray
   return denr
 end
 
+""" 
+    gen_frac_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occupation)
+
+  Generate ``D_{μν}=C^l_{μi} C^r_{νi} n_i`` with ``n_i`` provided in `occupation`.
+  Only real part of ``D_{μν}`` is kept.
+""" 
+function gen_frac_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occupation)
+  @assert length(occupation) == size(CMOr,2) "Wrong occupation vector length!"
+  CMOrn = CMOr .* occupation'
+  @tensoropt den[r,s] := CMOl[r,i]*CMOrn[s,i]
+  denr = real.(den)
+  if sum(abs2,den) - sum(abs2,denr) > EC.options.scf.imagtol
+    println("Large imaginary part in density matrix neglected!")
+    println("Difference between squared norms:",sum(abs2,den)-sum(abs2,denr))
+  end
+  return denr
+end
+
+""" 
+    gen_fock(EC::ECInfo, den::AbstractArray)
+
+  Calculate closed-shell fock matrix from FCIDump integrals and density matrix `den`. 
+"""
+function gen_fock(EC::ECInfo, den::AbstractArray)
+  @tensoropt begin 
+    fock[p,q] := integ1(EC.fd,:α)[p,q] 
+    fock[p,q] += ints2(EC,"::::",:α)[p,r,q,s] * den[r,s]
+    fock[p,q] -= 0.5*ints2(EC,"::::",:α)[p,r,s,q] * den[r,s]
+  end
+  return fock
+end
+
 """ 
     gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)
 
@@ -117,6 +150,26 @@ function gen_fock(EC::ECInfo, spincase::Symbol, CMOl::AbstractArray, CMOr::Abstr
   return fock
 end
 
+""" 
+    gen_fock(EC::ECInfo, spincase::Symbol, den::AbstractArray, denOS::AbstractArray)
+
+  Calculate UHF fock matrix from FCIDump integrals and density matrices `den` (for `spincase`) 
+  and `denOS` (opposite spin to `spincase`). 
+"""
+function gen_fock(EC::ECInfo, spincase::Symbol, 
+                  den::AbstractArray, denOS::AbstractArray)
+  if spincase == :α
+    @tensoropt fock[p,q] := ints2(EC,"::::",:αβ)[p,r,q,s]*denOS[r,s]
+  else
+    @tensoropt fock[p,q] := ints2(EC,"::::",:αβ)[r,p,s,q]*denOS[r,s]
+  end
+  ints = ints2(EC,"::::",spincase)
+  @tensoropt fock[p,q] += ints[p,r,q,s] * den[r,s] 
+  @tensoropt fock[p,q] -= ints[p,r,s,q] * den[r,s]
+  @tensoropt fock[p,q] += integ1(EC.fd,spincase)[p,q] 
+  return fock
+end
+
 """ 
     gen_ufock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray)
 
@@ -128,6 +181,16 @@ function gen_ufock(EC::ECInfo, cMOl::AbstractArray, cMOr::AbstractArray)
   return [gen_fock(EC, :α, cMOl[1], cMOr[1], cMOl[2], cMOr[2]), gen_fock(EC, :β, cMOl[2], cMOr[2], cMOl[1], cMOr[1])]
 end
 
+"""
+    gen_ufock(EC::ECInfo, den::AbstractArray)
+
+  Calculate UHF fock matrix from FCIDump integrals and density matrix `den`. 
+"""
+function gen_ufock(EC::ECInfo, den::AbstractArray)
+  return [gen_fock(EC, :α, den[1], den[2]), gen_fock(EC, :β, den[2], den[1])]
+end
+
+
 """
     gen_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit)
 
diff --git a/src/options.jl b/src/options.jl
index e2341cb..3fc7d53 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -58,6 +58,8 @@ Base.@kwdef mutable struct ScfOptions
   - `:ORB` from previous orbitals stored in file [`WfOptions.orb`](@ref ECInfos.WfOptions)
   """
   guess::Symbol = :SAD
+  """ `⟨0.0⟩` Fermi-Dirac temperature for starting guess (at the moment works only for BO-HF). """
+  temperature_guess::Float64 = 0.0
 end
 
 """ 
diff --git a/src/tensortools.jl b/src/tensortools.jl
index 1f6fcf5..6c652a5 100644
--- a/src/tensortools.jl
+++ b/src/tensortools.jl
@@ -221,6 +221,8 @@ function rotate_eigenvectors_to_real!(evecs::AbstractMatrix, evals::AbstractVect
         evecs[:,i+1] = imag.(evecs[:,i+1])
         normalize!(evecs[:,i])
         normalize!(evecs[:,i+1])
+        evals[i] = real(evals[i])
+        evals[i+1] = real(evals[i+1])
         npairs += 1
         skip = true
       else

From 12b6ea7411eda169681f245e9ece9a029eb0f367 Mon Sep 17 00:00:00 2001
From: thoschr <44579943+thoschr@users.noreply.github.com>
Date: Tue, 16 Jan 2024 09:57:31 +0100
Subject: [PATCH 209/213] 2D-CC IAS (#119)

* added IAS singles

* added IAS doubles, but no reference invariance

* still a bug somewhere...

* prettier

* added a missed terms to IAS singles and started to document IAS terms

* corrected two mistakes and continued documenting IAS terms

* IAS terms finished?

* Eias not to Eh but separate

* comment out assert

* add IAS test

* make return statement more specific

* add CAS to test name of 2d-cc

* added IAS test FCIDUMP
---
 docs/equations/equations.pdf   |   Bin 213128 -> 203646 bytes
 docs/equations/equations.tex   |    53 +-
 src/cc.jl                      |   309 +-
 test/2d_cc.jl                  |    22 +-
 test/CH2O.3A1.VDZ.ROHF.FCIDUMP | 59305 +++++++++++++++++++++++++++++++
 5 files changed, 59568 insertions(+), 121 deletions(-)
 create mode 100644 test/CH2O.3A1.VDZ.ROHF.FCIDUMP

diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
index c4374b4992c9139ea7f4fcbaf2946c7995fd479a..e6ca6a7565297b0d921425e41b8066f07330d606 100644
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diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
index cd7caac..9b142c3 100644
--- a/docs/equations/equations.tex
+++ b/docs/equations/equations.tex
@@ -3,10 +3,11 @@
 \usepackage{amsmath}
 \usepackage{amssymb}
 \usepackage{amsfonts}
-\usepackage{color}
+\usepackage{xcolor}
 \newcommand{\red}[1]{{\color{red} #1}}
 \newcommand{\blue}[1]{{\color{blue} #1}}
 \newcommand{\magenta}[1]{{\color{magenta} #1}}
+\newcommand{\brown}[1]{{\color{brown} #1}}
 \definecolor{pinegreen}{rgb}{0.0, 0.47, 0.44}
 \newcommand{\green}[1]{{\color{pinegreen} #1}}
 \usepackage[utf8]{inputenc}
@@ -539,6 +540,7 @@ \chapter{Two determinant coupled cluster}
 Terms we have added to ensure energy invariance with respect to the reference choice 
 and which are not explicitly listed in Ref.\cite{szalay94} are coloured \magenta{magenta}.
 Terms we have added to ensure proper antisymmetry and which are not explicitly listed in Ref.\cite{szalay94} are coloured \green{green}.
+IAS terms, which are terms including the all internal singles, are coloured \brown{brown}.
 \begin{align}
 R^i_a &= < {}^A\Phi^i_a |\op H_N e^{\op T_A} | {}^A \Phi >_C - \left( < {}^A\Phi^i_a | e^{\op T_B} | {}^B\Phi ><{}^B\Phi | \op H_N e^{\op T_A} | {}^A \Phi> \right)_C \NL
       &\equiv < {}^A\Phi^i_a | \op H_N e^{\op T_A} | {}^A \Phi >_C + M^i_a W = 0,
@@ -559,33 +561,53 @@ \chapter{Two determinant coupled cluster}
 The singles $M$ tensor is built as follows,
 \begin{align}
 M^{\spa{i}}_{\spa{u}} &= T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}}, \\
+\brown{M^{\spa{i}}_{\spa{u}}} &= \brown{T^{\spa{t}}_{\spa{u}} T^{\spb{i}}_{\spb{t}}}, \\
 M^{\spa{t}}_{\spa{a}} &= -T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}}, \\
-M^{\spa{i}}_{\spa{a}} &= T^{\spb{u}}_{\spb{a}} T^{t\spb{i}}_{u\spb{t}} + T^{\spb{i}}_{\spb{t}} T^{t\spb{u}}_{u\spb{a}}.
+\brown{M^{\spa{t}}_{\spa{a}}} &= \brown{-T^{\spa{t}}_{\spa{u}} T^{\spb{u}}_{\spb{a}}}, \\
+M^{\spa{i}}_{\spa{a}} &= T^{\spb{u}}_{\spb{a}} T^{t\spb{i}}_{u\spb{t}} + T^{\spb{i}}_{\spb{t}} T^{t\spb{u}}_{u\spb{a}}, \\
+\brown{M^{\spa{i}}_{\spa{a}}} &= \brown{T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{t}} + T^{\spa{t}}_{\spa{u}} T^{\spb{i}\spb{u}}_{\spb{t}\spb{a}}}, \\
+\brown{M^{\spa{t}}_{\spa{u}}} &= \brown{T^{\spa{t}}_{\spa{u}}}.
 \end{align}
 \begin{align}
 M^{\spb{i}}_{\spb{t}} &= T^{\spa{i}\spb{u}}_{\spa{u}\spb{t}}, \\
+\brown{M^{\spb{i}}_{\spb{t}}} &= \brown{T^{\spb{u}}_{\spb{t}} T^{\spa{i}}_{\spa{u}}}, \\
 M^{\spb{u}}_{\spb{a}} &= - T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}, \\
-M^{\spb{i}}_{\bar{a}} &= T^{\spa{t}}_{\spa{a}} T^{\spa{i}\spb{u}}_{u\spb{t}} + T^{\spa{i}}_{\spa{u}} T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}.
+\brown{M^{\spb{u}}_{\spb{a}}} &= \brown{- T^{\spb{u}}_{\spb{t}} T^{\spa{t}}_{\spa{a}}}, \\
+M^{\spb{i}}_{\bar{a}} &= T^{\spa{t}}_{\spa{a}} T^{\spa{i}\spb{u}}_{u\spb{t}} + T^{\spa{i}}_{\spa{u}} T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}, \\
+\brown{M^{\spb{i}}_{\spb{a}}} &= \brown{T^{\spb{u}}_{\spb{t}} T^{\spa{t}\spa{i}}_{\spa{a}\spa{u}} + T^{\spb{u}}_{\spb{t}} T^{\spa{i}\spa{t}}_{\spa{u}\spa{a}}}, \\
+\brown{M^{\spb{u}}_{\spb{t}}} &= \brown{T^{\spb{u}}_{\spb{t}}}.
 \end{align}
 The all alpha part of the doubles part is built as follows,
 \begin{align}
 M^{\spa{i}\spa{j}}_{\spa{u}\spa{a}} = &\asop{ij} \tau^{\spa{i}}_{\spa{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
                                        +\asop{ij} T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{a}}, \\
+\brown{M^{\spa{i}\spa{j}}_{\spa{u}\spa{a}}} = &\brown{T^{\spa{t}}_{\spa{u}} T^{\spb{i}\spb{j}}_{\spb{t}\spb{a}}}, \\
 \green{M^{\spa{i}\spa{j}}_{\spa{a}\spa{u}}} = &\green{-\asop{ij} \tau^{\spa{i}}_{\spa{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
                                        -\asop{ij} T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{a}}}, \\
+\brown{M^{\spa{i}\spa{j}}_{\spa{a}\spa{u}}} = &\brown{-T^{\spa{t}}_{\spa{u}} T^{\spb{i}\spb{j}}_{\spb{t}\spb{a}}}, \\
 M^{\spa{t}\spa{i}}_{\spa{a}\spa{b}} = &\asop{ab} \tau^{\spa{i}}_{\spa{b}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
                                       +\asop{ab} T^{\spb{u}}_{\spb{b}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} , \\
+\brown{M^{\spa{t}\spa{i}}_{\spa{a}\spa{b}}} = &\brown{T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{i}}_{\spb{b}\spb{a}}}, \\
 \green{M^{\spa{i}\spa{t}}_{\spa{a}\spa{b}}} = &\green{-\asop{ab} \tau^{\spa{i}}_{\spa{b}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
                                       -\asop{ab} T^{\spb{u}}_{\spb{b}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}} , \\
+\brown{M^{\spa{i}\spa{t}}_{\spa{a}\spa{b}}} = &\brown{-T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{i}}_{\spb{b}\spb{a}}}, \\
 M^{\spa{i}\spa{j}}_{\spa{a}\spa{b}} = &-\ASop{ij}{ab} \tau^{\spa{j}}_{\spa{b}} \left( T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} 
                                        +T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} \right)
-                                       -\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} \left( \tau^{\spb{u}\spb{i}}_{\spb{t}\spb{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{b}} \right) \nonumber \\
-                                      &-\asop{\spa{i}\spa{j}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{b}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
+                                       -\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} \left( T^{\spb{u}\spb{i}}_{\spb{t}\spb{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{b}} \right) \nonumber \\
+                                      &-\asop{\spb{i}\spb{j}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{b}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
                                        -\asop{ab} T^{\spb{i}\spb{j}}_{\spb{t}\spb{a}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{b}}, \\
+\brown{M^{\spa{i}\spa{j}}_{\spa{a}\spa{b}}} = &\brown{-\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} \tau^{\spb{i}}_{\spb{a}} \left( T^{\spb{u}}_{\spb{t}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{b}}
+                                                      +T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{j}}_{\spb{t}\spb{b}}\right)} \nonumber \\ 
+                                              &\brown{-\asop{\spb{i}\spb{j}} T^{\spa{t}}_{\spa{u}} T^{\spb{j}}_{\spb{t}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{b}}
+                                              -\asop{\spb{a}\spb{b}} T^{\spa{t}}_{\spa{u}} T^{\spb{u}}_{\spb{b}} T^{\spb{i}\spb{j}}_{\spb{t}\spb{a}}},\\
 M^{\spa{i}\spa{t}}_{\spa{a}\spa{u}}         = &-T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}, \\
 \green{M^{\spa{t}\spa{i}}_{\spa{a}\spa{u}}} = &\green{T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}}, \\
 \green{M^{\spa{i}\spa{t}}_{\spa{u}\spa{a}}} = &\green{T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}}, \\
-\green{M^{\spa{t}\spa{i}}_{\spa{u}\spa{a}}} = &\green{-T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}}.
+\green{M^{\spa{t}\spa{i}}_{\spa{u}\spa{a}}} = &\green{-T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}}}, \\
+\brown{M^{\spa{i}\spa{t}}_{\spa{a}\spa{u}}} = &\brown{-\tau^{\spb{i}}_{\spb{a}} T^{\spa{t}}_{\spa{u}}}, \\
+\brown{M^{\spa{i}\spa{t}}_{\spa{u}\spa{a}}} = &\brown{+\tau^{\spb{i}}_{\spb{a}} T^{\spa{t}}_{\spa{u}}}, \\
+\brown{M^{\spa{t}\spa{i}}_{\spa{a}\spa{u}}} = &\brown{+\tau^{\spb{i}}_{\spb{a}} T^{\spa{t}}_{\spa{u}}}, \\
+\brown{M^{\spa{t}\spa{i}}_{\spa{u}\spa{a}}} = &\brown{-\tau^{\spb{i}}_{\spb{a}} T^{\spa{t}}_{\spa{u}}}.
 \end{align}
 The all beta part of the doubles $M$ tensor is obtained from the all alpha part analogously to the presented singles $M$ tensor. \newline
 The alpha beta part is calculated as follows,
@@ -594,18 +616,22 @@ \chapter{Two determinant coupled cluster}
                                        -T^{\spa{j}}_{\spa{u}} T^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}
                                        -T^{\spa{t}}_{\spa{a}} \tau^{\spa{j}\spb{i}}_{\spa{u}\spb{t}} 
                                        -T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spa{j}}_{\spa{a}\spa{u}},\\
+\brown{M^{\spa{i}\spb{j}}_{\spa{u}\spb{a}}} = &\brown{T^{\spa{t}}_{\spa{u}} T^{\spa{j}\spb{i}}_{\spa{a}\spb{t}}},\\
 \magenta{M^{\spa{j}\spb{i}}_{\spa{a}\spb{t}}} = &\magenta{-\tau^{\spa{j}}_{\spa{a}} T^{\spa{i}\spb{u}}_{\spa{u}\spb{t}} 
                                                 -T^{\spb{j}}_{\spb{t}} T^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}
                                                 -T^{\spb{u}}_{\spb{a}} \tau^{\spa{i}\spb{j}}_{\spa{u}\spb{t}}
                                                 -T^{\spa{i}}_{\spa{u}} T^{\spb{j}\spb{u}}_{\spb{t}\spb{a}}}, \\
+\brown{M^{\spa{j}\spb{i}}_{\spa{a}\spb{t}}} = &\brown{T^{\spb{u}}_{\spb{t}} T^{\spa{i}\spb{j}}_{\spa{u}\spb{a}}},\\
 M^{\spa{t}\spb{i}}_{\spa{a}\spb{b}} = &\tau^{\spb{i}}_{\spb{b}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} 
                                       +T^{\spa{t}}_{\spa{b}} T^{\spa{i}\spb{u}}_{\spa{u}\spb{a}}
                                       +T^{\spa{i}}_{\spa{u}} \tau^{\spa{t}\spb{u}}_{\spa{b}\spb{a}}
                                       +T^{\spb{u}}_{\spb{a}} T^{\spa{i}\spa{t}}_{\spa{u}\spa{b}},\\
+\brown{M^{\spa{t}\spb{i}}_{\spa{a}\spb{b}}} = &\brown{- T^{\spa{t}}_{\spa{u}} T^{\spa{i}\spb{u}}_{\spa{b}\spb{a}}} ,\\
 \magenta{M^{\spa{i}\spb{u}}_{\spa{b}\spb{a}}} = &\magenta{\tau^{\spa{i}}_{\spa{b}} T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}
                                                 +T^{\spb{u}}_{\spb{b}} T^{\spa{t}\spb{i}}_{\spa{a}\spb{t}}
                                                 +T^{\spb{i}}_{\spb{t}} \tau^{\spa{t}\spb{u}}_{\spa{a}\spb{b}}
                                                 +T^{\spa{t}}_{\spa{a}} T^{\spb{i}\spb{u}}_{\spb{t}\spb{b}}},\\
+\brown{M^{\spa{i}\spb{u}}_{\spa{b}\spb{a}}} = &\brown{-T^{\spb{u}}_{\spb{t}} T^{\spa{t}\spb{i}}_{\spa{a}\spb{b}}}, \\
 M^{\spa{i}\spb{j}}_{\spa{a}\spb{b}} = &-\tau^{\spb{j}}_{\spb{b}} (T^{\spb{u}}_{\spb{a}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{t}}
                                       +T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}})
                                 \blue{-\tau^{\spa{i}}_{\spa{a}}(T^{\spa{j}\spb{u}}_{\spa{u}\spb{t}} T^{\spa{t}}_{\spa{b}}
@@ -622,6 +648,12 @@ \chapter{Two determinant coupled cluster}
                                 \blue{-T^{\spa{t}\spa{j}}_{\spa{u}\spa{b}} T^{\spb{u}\spb{i}}_{\spb{t}\spb{a}}}
                                       -T^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} T^{\spa{j}\spb{u}}_{\spa{b}\spb{t}} 
                                       -T^{\spa{j}\spb{u}}_{\spa{u}\spb{a}} T^{\spa{t}\spb{i}}_{\spa{b}\spb{t}},\\
+\brown{M^{\spa{i}\spb{j}}_{\spa{a}\spb{b}}} = &\brown{-\tau^{\spb{j}}_{\spb{b}} T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{t}}
+                                                      -\tau^{\spa{i}}_{\spa{a}} T^{\spb{u}}_{\spb{t}} T^{\spa{j}\spa{t}}_{\spa{u}\spa{b}}
+                                                      +T^{\spa{t}}_{\spa{u}} T^{\spb{i}}_{\spb{t}} T^{\spa{j}\spb{u}}_{\spa{b}\spb{a}}
+                                                      +T^{\spa{t}}_{\spa{u}} T^{\spb{u}}_{\spb{a}} T^{\spa{j}\spb{i}}_{\spa{b}\spb{t}}} \nonumber \\
+                                              &\brown{+T^{\spb{u}}_{\spb{t}} T^{\spa{t}}_{\spa{b}} T^{\spa{j}\spb{i}}_{\spa{u}\spb{a}}
+                                                      +T^{\spb{u}}_{\spb{t}} T^{\spa{j}}_{\spa{u}} T^{\spa{t}\spb{i}}_{\spa{b}\spb{a}}},\\
 M^{\spa{t}\spb{i}}_{\spa{u}\spb{t}} = &T^{\spa{i}}_{\spa{u}},\\
 \magenta{M^{\spa{i}\spb{u}}_{\spa{u}\spb{t}}} = &\magenta{T^{\spb{i}}_{\spb{t}}}, \\
 M^{\spa{t}\spb{i}}_{\spa{u}\spb{a}} = &\tau^{\spa{i}\spa{t}}_{\spa{u}\spa{a}}, \\
@@ -637,10 +669,13 @@ \chapter{Two determinant coupled cluster}
 \begin{equation}
 W = R^{\spa{t}\spb{u}}_{\spa{u}\spb{t}}.
 \end{equation}
-The all internal singles $T^{\spa{t}}_{\spa{u}}$, $T^{\spb{u}}_{\spb{t}}$ and doubles $T^{\spa{t}\spb{u}}_{\spa{u}\spb{t}}$ coupled cluster amplitude 
+The all internal doubles $T^{\spa{t}\spb{u}}_{\spa{u}\spb{t}}$ coupled cluster amplitude 
 is set to zero at the beginning of every iteration.
-At the end of every iteration the all internal doubles residuum $R^{\spa{t}\spb{u}}_{\spa{u}\spb{t}}$ is set to zero, but \emph{not} the singles residuum.
-
+At the end of every iteration the all internal doubles residuum $R^{\spa{t}\spb{u}}_{\spa{u}\spb{t}}$ is set to zero. \newline
+IAS contribution to the energy,
+\begin{equation}
+\brown{\Delta E_{\mathrm{IAS}}} = \brown{-W^{\spa{t}\spb{u}}_{\spa{u}\spb{t}} T^{\spa{t}}_{\spa{u}} T^{\spb{u}}_{\spb{t}}}.
+\end{equation}
 \addcontentsline{toc}{chapter}{Bibliography}
 \bibliography{references.bib}
 \bibliographystyle{naturemag}
diff --git a/src/cc.jl b/src/cc.jl
index 26391fe..498e1b7 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1699,18 +1699,18 @@ function calc_ccsd_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=
       W = R2ab[norba,morbb,morba,norbb]
       R2ab[norba,morbb,morba,norbb] = 0.0
       if length(T1a) > 0
-        M1a = calc_M1a(occcore,virtuals,T1b, T2ab, activeorbs)
-        M1b = calc_M1b(occcore,virtuals,T1a, T2ab, activeorbs)
+        M1a = calc_M1a(occcore, virtuals, T1a, T1b, T2b, T2ab, activeorbs)
+        M1b = calc_M1b(occcore, virtuals, T1a, T1b, T2a, T2ab, activeorbs)
         @tensoropt R1a[a,i] += M1a[a,i] * W
         @tensoropt R1b[a,i] += M1b[a,i] * W
       end
       if !isempty(occcorea) && !isempty(occcoreb)
-        M2a = calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab, activeorbs)
-        M2b = calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab, activeorbs)
+        M2a = calc_M2a(occcore, virtuals, T1a, T1b, T2b, T2ab, activeorbs)
+        M2b = calc_M2b(occcore, virtuals, T1a, T1b, T2a, T2ab, activeorbs)
         @tensoropt R2a[a,b,i,j] += M2a[a,b,i,j] * W
         @tensoropt R2b[a,b,i,j] += M2b[a,b,i,j] * W
       end
-      M2ab = calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab, activeorbs)
+      M2ab = calc_M2ab(occcore, virtuals, T1a, T1b, T2a, T2b, T2ab, activeorbs)
       @tensoropt R2ab[a,b,i,j] += M2ab[a,b,i,j] * W
       save!(EC,"2d_ccsd_W",[W])
     elseif fixref
@@ -1732,31 +1732,43 @@ function active_orbitals(EC::ECInfo)
   return morba,norbb,morbb,norba
 end
 
-function calc_M1a(occcore,virtuals,T1, T2, activeorbs)
+function calc_M1a(occcore, virtuals, T1a, T1b, T2b, T2ab, activeorbs)
   morba, norbb, morbb, norba = activeorbs
   occcorea, occcoreb = occcore
   virtualsa, virtualsb = virtuals
-  M1 = zeros(Float64,size(T1))
+  internalT1a = T1a[norba,morba]
+  M1 = zeros(Float64,size(T1a))
   if !isempty(occcorea) && !isempty(occcoreb)
-    @tensoropt M1[norba,occcorea][i] += T2[norba,morbb,morba,occcoreb][i]
-    @tensoropt M1[virtualsa,occcorea][a,i] += T2[norba,morbb,morba,occcoreb][i] * T1[virtualsb,norbb][a]
-    @tensoropt M1[virtualsa,occcorea][a,i] += T2[norba,virtualsb,morba,norbb][a] * T1[morbb,occcoreb][i]
-  end
-  @tensoropt M1[virtualsa,morba][a] -= T2[norba,virtualsb,morba,norbb][a]
+    @tensoropt M1[norba,occcorea][i] += T2ab[norba,morbb,morba,occcoreb][i]
+    @tensoropt M1[norba,occcorea][i] += internalT1a * T1b[morbb,occcoreb][i]
+    @tensoropt M1[virtualsa,occcorea][a,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a]
+    @tensoropt M1[virtualsa,occcorea][a,i] += internalT1a * T2b[morbb,virtualsb,occcoreb,norbb][a,i]
+    @tensoropt M1[virtualsa,occcorea][a,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i]
+    @tensoropt M1[virtualsa,occcorea][a,i] += internalT1a * T2b[morbb,virtualsb,occcoreb,norbb][a,i]
+  end
+  @tensoropt M1[virtualsa,morba][a] -= T2ab[norba,virtualsb,morba,norbb][a]
+  @tensoropt M1[virtualsa,morba][a] -= internalT1a * T1b[virtualsb,norbb][a]
+  M1[norba,morba] += internalT1a
   return M1
 end
 
-function calc_M1b(occcore,virtuals,T1, T2, activeorbs)
+function calc_M1b(occcore, virtuals, T1a, T1b, T2a, T2ab, activeorbs)
   morba, norbb, morbb, norba = activeorbs
   occcorea, occcoreb = occcore
   virtualsa, virtualsb = virtuals
-  M1 = zeros(Float64,size(T1))
+  M1 = zeros(Float64,size(T1b))
+  internalT1b = T1b[morbb,norbb]
   if !isempty(occcorea) && !isempty(occcoreb)
-    @tensoropt M1[morbb,occcoreb][i] += T2[norba,morbb,occcorea,norbb][i]
-    @tensoropt M1[virtualsb,occcoreb][a,i] += T2[norba,morbb,occcorea,norbb][i] * T1[virtualsa,morba][a]
-    @tensoropt M1[virtualsb,occcoreb][a,i] += T2[virtualsa,morbb,morba,norbb][a] * T1[norba,occcorea][i]
-  end
-  @tensoropt M1[virtualsb,norbb][a] -= T2[virtualsa,morbb,morba,norbb][a]
+    @tensoropt M1[morbb,occcoreb][i] += T2ab[norba,morbb,occcorea,norbb][i]
+    @tensoropt M1[morbb,occcoreb][i] += internalT1b * T1a[norba,occcorea][i]
+    @tensoropt M1[virtualsb,occcoreb][a,i] += T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a]
+    @tensoropt M1[virtualsb,occcoreb][a,i] += internalT1b * T2a[norba,virtualsa,occcorea,morba][a,i]
+    @tensoropt M1[virtualsb,occcoreb][a,i] += T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i]
+    @tensoropt M1[virtualsb,occcoreb][a,i] += internalT1b * T2a[virtualsa,norba,morba,occcorea][a,i]
+  end
+  @tensoropt M1[virtualsb,norbb][a] -= T2ab[virtualsa,morbb,morba,norbb][a]
+  @tensoropt M1[virtualsb,norbb][a] -= internalT1b * T1a[virtualsa,morba][a]
+  M1[morbb,norbb] += internalT1b
   return M1
 end
 
@@ -1766,41 +1778,66 @@ function calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab,activeorbs)
   virtualsa, virtualsb = virtuals
   M2 = zeros(Float64,size(T2b))
   if length(T1a) > 0
-    @tensoropt T1[a,i] := T1a[virtualsa,occcorea][a,i] - T1b[virtualsb,occcoreb][a,i]
-    @tensoropt T2t[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
+    internalT1a = T1a[norba,morba]
+    internalT1b = T1b[morbb,norbb]
+    @tensoropt TT1a[a,i] := T1a[virtualsa,occcorea][a,i] - T1b[virtualsb,occcoreb][a,i]
+    @tensoropt TT1b[a,i] := T1b[virtualsb,occcoreb][a,i] - T1a[virtualsa,occcorea][a,i]
 
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[a,j]
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1[a,j]
-    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1[a,j]
-    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1[a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * TT1a[a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * TT1a[a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * TT1a[a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * TT1a[a,j]
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
     @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
     @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[morbb,occcoreb][j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= internalT1a * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += internalT1a * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
 
-    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[b,i]
-    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[b,i]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1[b,i]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1[b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * TT1a[b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,norbb][a] * TT1a[b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= T2ab[norba,virtualsb,morba,norbb][a] * TT1a[b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += T2ab[norba,virtualsb,morba,norbb][a] * TT1a[b,i]
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b]
     @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
     @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += T2ab[norba,virtualsb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
-
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * T1[b,j]
-
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * T1[b,j]
-
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += internalT1a * T2b[virtualsb,virtualsb,norbb,occcoreb][b,a,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= internalT1a * T2b[virtualsb,virtualsb,norbb,occcoreb][b,a,i]
+  
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1a[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1a[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1a[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1a[b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1a[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1a[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1a[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1a[b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1b * TT1b[a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += internalT1b * TT1b[a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += internalT1b * TT1b[a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= internalT1b * TT1b[a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1a * TT1b[a,i] * T2b[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += internalT1a * TT1b[a,i] * T2b[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += internalT1a * TT1b[a,i] * T2b[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= internalT1a * TT1b[a,i] * T2b[morbb,virtualsb,norbb,occcoreb][b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1a * T1b[morbb,occcoreb][j] * T2b[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += internalT1a * T1b[morbb,occcoreb][j] * T2b[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+    
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1a * T1b[virtualsb,norbb][b] * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += internalT1a * T1b[virtualsb,norbb][b] * T2b[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+    
+    @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= internalT1a * TT1b[a,i]
+    @tensoropt M2[norba,virtualsa,occcorea,morba][a,i] += internalT1a * TT1b[a,i]
+    @tensoropt M2[virtualsa,norba,morba,occcorea][a,i] += internalT1a * TT1b[a,i]
+    @tensoropt M2[norba,virtualsa,morba,occcorea][a,i] -= internalT1a * TT1b[a,i]
   end
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][j] * T2b[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,morbb,morba,occcoreb][j] * T2b[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
@@ -1825,41 +1862,66 @@ function calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab,activeorbs)
   P12 = (2,1,4,3)
   M2 = zeros(Float64,size(T2a))
   if length(T1a) > 0
-    @tensoropt T1[a,i] := T1b[virtualsa,occcorea][a,i] - T1a[virtualsb,occcoreb][a,i]
-    @tensoropt T2t[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
-
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[a,j]
-    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[a,j]
-    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[a,j]
-    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1[a,j]
+    internalT1a = T1a[morbb,norbb]
+    internalT1b = T1b[norba,morba]
+    @tensoropt TT1a[a,i] := T1a[virtualsb,occcoreb][a,i] - T1b[virtualsa,occcorea][a,i]
+    @tensoropt TT1b[a,i] := T1b[virtualsa,occcorea][a,i] - T1a[virtualsb,occcoreb][a,i]
+
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * TT1b[a,j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * TT1b[a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * TT1b[a,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * TT1b[a,j]
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
     @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
     @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
     @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[morbb,occcoreb][j]
+    @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= internalT1b * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+    @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += internalT1b * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
 
-    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[b,i]
-    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[b,i]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[b,i]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1[b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * TT1b[b,i]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * TT1b[b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * TT1b[b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * TT1b[b,i]
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
     @tensoropt M2[virtualsa,virtualsa,morba,occcorea][b,a,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b]
     @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
     @tensoropt M2[virtualsa,virtualsa,occcorea,morba][b,a,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][a,i] * T1a[virtualsb,norbb][b] 
-
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * T1[b,j]
-
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * T1[b,j]
-
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
-    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2t[morbb,virtualsb,norbb,occcoreb][a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,morba,occcorea][a,b,i] += internalT1b * T2a[virtualsb,virtualsb,norbb,occcoreb][b,a,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,morba][a,b,i] -= internalT1b * T2a[virtualsb,virtualsb,norbb,occcoreb][b,a,i]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][i] * T1a[virtualsb,norbb][a] * TT1b[b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * TT1b[b,j]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[virtualsb,norba,occcoreb,morba][a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[virtualsb,norba,occcoreb,morba][a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[virtualsb,norba,occcoreb,morba][a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[virtualsb,norba,occcoreb,morba][a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1a * TT1a[a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += internalT1a * TT1a[a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += internalT1a * TT1a[a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= internalT1a * TT1a[a,i] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1b * TT1a[a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += internalT1b * TT1a[a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += internalT1b * TT1a[a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= internalT1b * TT1a[a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
+    
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1b * T1a[morbb,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += internalT1b * T1a[morbb,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
+
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= internalT1b * T1a[virtualsb,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += internalT1b * T1a[virtualsb,norbb][b] * T2a[morbb,virtualsb,occcoreb,occcoreb][a,i,j]
+
+    @tensoropt M2[virtualsa,norba,occcorea,morba][a,i] -= internalT1b * TT1a[a,i]
+    @tensoropt M2[norba,virtualsa,occcorea,morba][a,i] += internalT1b * TT1a[a,i]
+    @tensoropt M2[virtualsa,norba,morba,occcorea][a,i] += internalT1b * TT1a[a,i]
+    @tensoropt M2[norba,virtualsa,morba,occcorea][a,i] -= internalT1b * TT1a[a,i]
   end
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
   @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,morbb,morba,occcoreb][j] * T2a[virtualsb,virtualsb,norbb,occcoreb][a,b,i]
@@ -1879,52 +1941,70 @@ function calc_M2ab(occcore,virtuals,T1a,T1b,T2a,T2b,T2ab,activeorbs)
   occcorea, occcoreb = occcore
   virtualsa, virtualsb = virtuals
   M2 = zeros(Float64,size(T2ab))
+  # @assert isapprox(T2a[norba,virtualsa,morba,occcorea],-T2a[virtualsa,norba,morba,occcorea];atol=1.e-8)
+  # @assert isapprox(T2a[norba,virtualsa,morba,occcorea],-T2a[norba,virtualsa,occcorea,morba];atol=1.e-8)
+  # @assert isapprox(T2b[morbb,virtualsb,norbb,occcoreb],-T2b[virtualsb,morbb,norbb,occcoreb];atol=1.e-8)
+  # @assert isapprox(T2b[morbb,virtualsb,norbb,occcoreb],-T2b[morbb,virtualsb,occcoreb,norbb];atol=1.e-8)
   if length(T1a) > 0
+    internalT1a = T1a[norba,morba]
+    internalT1b = T1b[morbb,norbb]
     @tensoropt TT1a[a,i] := T1a[virtualsa,occcorea][a,i] - T1b[virtualsb,occcoreb][a,i]
     @tensoropt TT1b[a,i] := T1b[virtualsb,occcoreb][a,i] - T1a[virtualsa,occcorea][a,i]
     @tensoropt T2ta[a,b,i,j] := T2a[a,b,i,j] + T1a[a,i] * T1a[b,j]
     @tensoropt T2tb[a,b,i,j] := T2b[a,b,i,j] + T1b[a,i] * T1b[b,j]
     @tensoropt T2tab[a,b,i,j] := T2ab[a,b,i,j] + T1a[a,i] * T1b[b,j]
+    @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * TT1b[a,j]
+    @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,morbb,occcorea,norbb][i] * TT1a[a,j]
+    @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
+    @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1b[morbb,occcoreb][j]
+    @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
+    @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T1b[virtualsb,norbb][a]
+    @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
+    @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2b[morbb,virtualsb,occcoreb,norbb][a,j] * T1a[norba,occcorea][i]
+    @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] += internalT1a * T2ab[virtualsa,morbb,occcorea,occcoreb][a,j,i]
+    @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] += internalT1b * T2ab[norba,virtualsb,occcorea,occcoreb][a,i,j]
+
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * TT1b[b,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,norbb][a] * TT1a[b,i]
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
+    @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2tab[virtualsa,virtualsb,morba,norbb][a,b] * T1b[morbb,occcoreb][i] 
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2b[morbb,virtualsb,occcoreb,norbb][b,i] * T1a[virtualsa,morba][a]
+    @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] -= internalT1a * T2ab[virtualsa,virtualsb,occcorea,norbb][b,a,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] -= internalT1b * T2ab[virtualsa,virtualsb,morba,occcoreb][a,b,i]
+
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][j] * T1a[virtualsa,morba][b] * TT1a[a,i]
+
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1b[b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][b] * T1a[norba,occcorea][j] * TT1a[a,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2a[norba,virtualsa,morba,occcorea][b,j] * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T1a[norba,occcorea][j] * T1a[virtualsa,morba][b]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][b,i] * T1a[norba,occcorea][j] * T1b[virtualsb,norbb][a]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T1a[virtualsa,morba][b] * T1b[morbb,occcoreb][i]
+
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= internalT1a * TT1b[b,j] * T2b[virtualsb,morbb,norbb,occcoreb][a,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= internalT1b * TT1a[a,i] * T2a[norba,virtualsa,occcorea,morba][b,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += internalT1a * T1b[morbb,occcoreb][i] * T2ab[virtualsa,virtualsb,occcorea,norbb][b,a,j]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += internalT1a * T1b[virtualsb,norbb][a] * T2ab[virtualsa,morbb,occcorea,occcoreb][b,j,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += internalT1b * T1a[virtualsa,morba][b] * T2ab[norba,virtualsb,occcorea,occcoreb][a,j,i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += internalT1b * T1a[norba,occcorea][j] * T2ab[virtualsa,virtualsb,morba,occcoreb][b,a,i]
+
+    @tensoropt M2[norba,morbb,morba,occcoreb][i] += T1a[norba,occcorea][i]
+    @tensoropt M2[norba,morbb,occcorea,norbb][i] += T1b[morbb,occcoreb][i]
+    @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T2tab[virtualsa,virtualsb,morba,norbb][b,a]
+    @tensoropt M2[norba,morbb,occcorea,occcoreb][i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i]
+    @tensoropt M2[norba,virtualsb,morba,occcoreb][a,i] += T2ta[norba,virtualsa,occcorea,morba][a,i]
+    @tensoropt M2[virtualsa,morbb,occcorea,norbb][a,i] += T2tb[morbb,virtualsb,occcoreb,norbb][a,i]
+    @tensoropt M2[virtualsa,morbb,morba,occcoreb][a,i] += T2tab[norba,virtualsb,occcorea,norbb][a,i]
+    @tensoropt M2[norba,virtualsb,occcorea,norbb][a,i] += T2tab[virtualsa,morbb,morba,occcoreb][a,i]
     if !isempty(occcorea) && !isempty(occcoreb)
-      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * TT1b[a,j]
-      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,morbb,occcorea,norbb][i] * TT1a[a,j]
-      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1a[norba,occcorea][j]
-      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1b[morbb,occcoreb][j]
-      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T1a[virtualsa,morba][a]
-      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2tab[norba,morbb,occcorea,occcoreb][i,j] * T1b[virtualsb,norbb][a]
-      @tensoropt M2[norba,virtualsb,occcorea,occcoreb][a,i,j] -= T2a[virtualsa,norba,morba,occcorea][a,j] * T1b[morbb,occcoreb][i]
-      @tensoropt M2[virtualsa,morbb,occcorea,occcoreb][a,j,i] -= T2b[morbb,virtualsb,occcoreb,norbb][a,j] * T1a[norba,occcorea][i]
-
-      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,morba,norbb][a] * TT1b[b,i]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,norbb][a] * TT1a[b,i]
-      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2ab[norba,virtualsb,occcorea,norbb][a,i] * T1a[virtualsa,morba][b] 
-      @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2ab[virtualsa,morbb,morba,occcoreb][a,i] * T1b[virtualsb,norbb][b] 
-      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2tab[virtualsa,virtualsb,morba,norbb][b,a] * T1a[norba,occcorea][i]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2tab[virtualsa,virtualsb,morba,norbb][a,b] * T1b[morbb,occcoreb][i] 
-      @tensoropt M2[virtualsa,virtualsb,morba,occcoreb][a,b,i] += T2a[norba,virtualsa,occcorea,morba][b,i] * T1b[virtualsb,norbb][a]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,norbb][b,a,i] += T2b[morbb,virtualsb,occcoreb,norbb][b,i] * T1a[virtualsa,morba][a]
-
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a] * TT1b[b,j]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,morbb,occcorea,norbb][j] * T1a[virtualsa,morba][b] * TT1a[a,i]
-
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1b[b,j]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,norbb][b] * T1a[norba,occcorea][j] * TT1a[a,i]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2a[norba,virtualsa,morba,occcorea][b,j] * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T1a[norba,occcorea][j] * T1a[virtualsa,morba][b]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[virtualsa,morbb,morba,occcoreb][b,i] * T1a[norba,occcorea][j] * T1b[virtualsb,norbb][a]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2ab[norba,virtualsb,occcorea,norbb][a,j] * T1a[virtualsa,morba][b] * T1b[morbb,occcoreb][i]
-      @tensoropt M2[norba,morbb,morba,occcoreb][i] += T1a[norba,occcorea][i]
-      @tensoropt M2[norba,morbb,occcorea,norbb][i] += T1b[morbb,occcoreb][i]
-      @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i] * T2tab[virtualsa,virtualsb,morba,norbb][b,a]
-      @tensoropt M2[norba,morbb,occcorea,occcoreb][i,j] -= T2tab[norba,morbb,occcorea,occcoreb][j,i]
-      @tensoropt M2[norba,virtualsb,morba,occcoreb][a,i] += T2ta[norba,virtualsa,occcorea,morba][a,i]
-      @tensoropt M2[virtualsa,morbb,occcorea,norbb][a,i] += T2tb[morbb,virtualsb,occcoreb,norbb][a,i]
-      @tensoropt M2[virtualsa,morbb,morba,occcoreb][a,i] += T2tab[norba,virtualsb,occcorea,norbb][a,i]
-      @tensoropt M2[norba,virtualsb,occcorea,norbb][a,i] += T2tab[virtualsa,morbb,morba,occcoreb][a,i]
+      @tensoropt M2[norba,virtualsb,morba,norbb][a] -= T1a[virtualsa,morba][a]
+      @tensoropt M2[virtualsa,morbb,morba,norbb][a] -= T1b[virtualsb,norbb][a]
+      @tensoropt M2[virtualsa,virtualsb,morba,norbb][a,b] -= T2tab[virtualsa,virtualsb,morba,norbb][b,a]
     end
-    @tensoropt M2[norba,virtualsb,morba,norbb][a] -= T1a[virtualsa,morba][a]
-    @tensoropt M2[virtualsa,morbb,morba,norbb][a] -= T1b[virtualsb,norbb][a]
-    @tensoropt M2[virtualsa,virtualsb,morba,norbb][a,b] -= T2tab[virtualsa,virtualsb,morba,norbb][b,a]
   end
   if !isempty(occcorea) && !isempty(occcoreb)
     @tensoropt M2[virtualsa,virtualsb,occcorea,occcoreb][a,b,i,j] += T2ab[norba,morbb,occcorea,norbb][j] * T2ab[virtualsa,virtualsb,morba,occcoreb][b,a,i]
@@ -1967,6 +2047,7 @@ function calc_cc(EC::ECInfo, method::ECMethod)
   do_sing = (method.exclevel[1] == :full)
   Eh = 0.0
   En1 = 0.0
+  Eias = 0.0
   converged = false
   t0 = time_ns()
   println("Iter     SqNorm      Energy      DE          Res         Time")
@@ -1987,6 +2068,12 @@ function calc_cc(EC::ECInfo, method::ECMethod)
     elseif has_prefix(method, "FRT")
       morba, norbb, morbb, norba = active_orbitals(EC)
       Amps[T2αβ][norba,morbb,morba,norbb] = -1.0
+    elseif has_prefix(method, "2D") && do_sing
+      morba, norbb, morbb, norba = active_orbitals(EC)
+      T1α = first(singles)
+      T1β = last(singles)
+      W = load(EC,"2d_ccsd_W")[1]
+      Eias = - W * Amps[T1α][norba,morba] * Amps[T1β][morbb,norbb]
     end
     if do_sing
       NormT1 = calc_singles_norm(Amps[singles]...)
@@ -2026,7 +2113,11 @@ function calc_cc(EC::ECInfo, method::ECMethod)
   @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2
   println()
   flush(stdout)
-  return Eh
+  if has_prefix(method, "2D") && do_sing
+    return Eh+Eias
+  else
+    return Eh
+  end
 end
 
 """ 
diff --git a/test/2d_cc.jl b/test/2d_cc.jl
index 9da196e..5d11012 100644
--- a/test/2d_cc.jl
+++ b/test/2d_cc.jl
@@ -1,5 +1,7 @@
 using ElemCo
-@testset "Two-Determinant CCSD" begin
+
+@testset "Two-Determinant CCSD CAS" begin
+
 epsilon    =   1.e-6
 td_ccsd_ref = -39.044570270361
 frt_ccsd_ref = -39.043778623741794
@@ -7,10 +9,24 @@ frt_ccsd_ref = -39.043778623741794
 fcidump = joinpath(@__DIR__,"CH2.3B1.DZP.ROHF.FCIDUMP")
 
 EC = ElemCo.ECInfo()
-EHF, EMP2, ECC, W = ECdriver(EC, "2d-ccsd"; fcidump,occa="-2.1+1.3",occb="1.1+1.2+1.3")
+EHF, EMP2, ECC, W = ECdriver(EC, "2d-ccsd"; fcidump, occa="-2.1+1.3", occb="1.1+1.2+1.3")
 @test abs(ECC+EHF-W-td_ccsd_ref) < epsilon
 
-EHF, EMP2, ECC = ECdriver(EC, "frt-ccsd"; fcidump,occa="-2.1+1.3",occb="1.1+1.2+1.3")
+EHF, EMP2, ECC = ECdriver(EC, "frt-ccsd"; fcidump, occa="-2.1+1.3", occb="1.1+1.2+1.3")
 @test abs(ECC+EHF-frt_ccsd_ref) < epsilon
 
 end
+
+@testset "Two-Determinant CCSD IAS" begin
+
+epsilon    =   1.e-6
+td_ccsd_ref = -113.797112625623
+
+fcidump = joinpath(@__DIR__,"CH2O.3A1.VDZ.ROHF.FCIDUMP")
+
+EC = ElemCo.ECInfo()
+@opt cc nomp2=1
+EHF, EMP2, ECC, W = ECdriver(EC, "2d-ccsd"; fcidump, occa = "-3.1+1.2+-2.3", occb = "-3.1+2.2+-2.3")
+@test abs(ECC+EHF+W-td_ccsd_ref) < epsilon
+
+end
diff --git a/test/CH2O.3A1.VDZ.ROHF.FCIDUMP b/test/CH2O.3A1.VDZ.ROHF.FCIDUMP
new file mode 100644
index 0000000..eb740fa
--- /dev/null
+++ b/test/CH2O.3A1.VDZ.ROHF.FCIDUMP
@@ -0,0 +1,59305 @@
+ &FCI NORB= 36,NELEC= 12,MS2= 2,
+  ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,1,2,2,2,2,2,2,2,3,3,3,3,3,3,3,
+ 3,3,3,4,4,4,
+  ISYM=1,
+  OCC=  3,  2,  2,  0,  0,  0,  0,  0,
+  CLOSED=  3,  0,  2,  0,  0,  0,  0,  0,
+  FOCK=    -20.612673880704,    -11.283569966224,     -1.437597066903,     -0.852804390924,     -0.667540725016,
+       0.202046211373,      0.339880062229,      0.667168842037,      0.881043975252,      0.979110211210,      1.070329379229,      1.672084781510,      1.827123930512,      1.941527895506,      2.594542222412,      2.698172006927,      3.106194092185,      3.762215742830,     -0.751913909299,     -0.332123832238,      0.614686403922,      1.155311517825,      1.375567088892,      1.952095239208,      3.313692949604,     -0.692966241974,     -0.454834811585,      0.270575835349,      0.734671869293,      0.833358497213,      1.284623800520,      1.715347047473,      1.960341630886,      2.697687640595,      3.676069197034,      1.146366244564,
+ /
+  0.7920221030181793E+00   1   1   1   1
+ -0.2475558286564915E-01   2   1   1   1
+  0.5998544975029329E-01   2   1   2   1
+  0.4706554576909231E+00   2   2   1   1
+  0.6691394259219770E-02   2   2   2   1
+  0.4812525771148366E+00   2   2   2   2
+ -0.1043878478189440E+00   3   1   1   1
+ -0.5008309268329189E-01   3   1   2   1
+ -0.8398110073687902E-02   3   1   2   2
+  0.9318013459364584E-01   3   1   3   1
+ -0.1457022524636886E+00   3   2   1   1
+  0.7495322736756688E-01   3   2   2   1
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From a7c425946cf816c0abd1ea31630c861a8bd69e19 Mon Sep 17 00:00:00 2001
From: Daniel Kats <d.kats@fkf.mpg.de>
Date: Tue, 16 Jan 2024 15:31:02 +0100
Subject: [PATCH 210/213] Introduce a tightening factor for svd

---
 src/cc.jl      | 2 +-
 src/dfcc.jl    | 5 +++--
 src/options.jl | 3 +++
 3 files changed, 7 insertions(+), 3 deletions(-)

diff --git a/src/cc.jl b/src/cc.jl
index 498e1b7..2c4a176 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -2256,7 +2256,7 @@ function calc_triples_decomposition_without_triples(EC::ECInfo, T2)
   nvirt = n_virt_orbs(EC)
 
   # first approx for U^iX_a from doubles decomposition
-  tol2 = EC.options.cc.ampsvdtol*0.01
+  tol2 = EC.options.cc.ampsvdtol*EC.options.cc.ampsvdfac
   UaiX = svd_decompose(reshape(permutedims(T2, (1,3,2,4)), (nocc*nvirt, nocc*nvirt)), nvirt, nocc, tol2)
   ϵX,UaiX = rotate_U2pseudocanonical(EC, UaiX)
   D2 = calc_4idx_T3T3_XY(EC, T2, UaiX, ϵX) 
diff --git a/src/dfcc.jl b/src/dfcc.jl
index 007b0ab..d92348b 100644
--- a/src/dfcc.jl
+++ b/src/dfcc.jl
@@ -261,7 +261,7 @@ end
   calculation of ``T^{ij}_{ab}``.
 
   The decomposition is done in two steps:
-  1. ``\\bar U^{i\\bar X}_a`` is calculated from ``v_a^{iL}`` using SVD (with threshold [`CcOptions.ampsvdtol`](@ref ECInfos.CcOptions)×0.01);
+  1. ``\\bar U^{i\\bar X}_a`` is calculated from ``v_a^{iL}`` using SVD (with threshold [`CcOptions.ampsvdtol`](@ref ECInfos.CcOptions)×`CcOptions.ampsvdfac`);
   2. MP2 doubles ``T^{i}_{aX}`` are calculated from ``v_a^{iL}`` and ``U^{iX}_a`` and again decomposed using SVD and threshold [`CcOptions.ampsvdtol`](@ref ECInfos.CcOptions).
   The SVD-basis is rotated to pseudocanonical basis to diagonalize 
   orbital-energy differences, ``ϵ_X = U^{iX}_{a}(ϵ_a-ϵ_i)U^{iX}_a``.
@@ -281,7 +281,7 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo)
   # TODO: add shifted Laplace transform!
   mmLfile, mmL = mmap(EC, "mmL")
   nL = size(mmL, 3)
-  tol2 = (EC.options.cc.ampsvdtol*0.01)
+  tol2 = (EC.options.cc.ampsvdtol*EC.options.cc.ampsvdfac)
   voL = mmL[SP['v'],SP['o'],:]
   shifti = EC.options.cc.deco_ishiftp
   fullEMP2 = calc_MP2_from_3idx(EC, voL, shifti)
@@ -729,6 +729,7 @@ function additional_info(EC::ECInfo)
             Core type:              $(EC.options.wf.core)
             Level shifts:           $(EC.options.cc.shifts) $(EC.options.cc.shiftp)
             SVD-tolerance:          $(EC.options.cc.ampsvdtol)
+            SVD-factor for 2-step:  $(EC.options.cc.ampsvdfac)
             # occupied orbitals to freeze:    $(EC.options.wf.freeze_nocc)
             # virtual orbitals to freeze:     $(EC.options.wf.freeze_nvirt)
             Projected contravariant exchange: $(EC.options.cc.use_projx)
diff --git a/src/options.jl b/src/options.jl
index 3fc7d53..503e62a 100644
--- a/src/options.jl
+++ b/src/options.jl
@@ -82,6 +82,9 @@ Base.@kwdef mutable struct CcOptions
   properties::Bool = false
   """`⟨1.e-3⟩` amplitude decomposition threshold. """
   ampsvdtol::Float64 = 1.e-3
+  """`⟨1.e-2⟩` tightening amplitude decomposition factor 
+      (for the two-step decomposition). """
+  ampsvdfac::Float64 = 1.e-2
   """`⟨true⟩` use kext for doubles residual. """
   use_kext::Bool = true
   """`⟨false⟩` calculate dressed <vv|vv>. """

From 5a101b2cb33a37a8ff24949816f583708a0d7b19 Mon Sep 17 00:00:00 2001
From: thoschr <44579943+thoschr@users.noreply.github.com>
Date: Wed, 17 Jan 2024 16:53:29 +0100
Subject: [PATCH 211/213] Missed terms (#121)

* removed duplicate and added missed terms

* updated tests
---
 docs/equations/equations.pdf | Bin 203646 -> 204096 bytes
 docs/equations/equations.tex |   9 ++++++---
 src/cc.jl                    |  14 ++++++++++++--
 test/2d_cc.jl                |   4 ++--
 4 files changed, 20 insertions(+), 7 deletions(-)

diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf
index e6ca6a7565297b0d921425e41b8066f07330d606..55d533ee719b7f57639c33f051246c6f1166eb83 100644
GIT binary patch
delta 18743
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diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex
index 9b142c3..49efb94 100644
--- a/docs/equations/equations.tex
+++ b/docs/equations/equations.tex
@@ -565,7 +565,8 @@ \chapter{Two determinant coupled cluster}
 M^{\spa{t}}_{\spa{a}} &= -T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}}, \\
 \brown{M^{\spa{t}}_{\spa{a}}} &= \brown{-T^{\spa{t}}_{\spa{u}} T^{\spb{u}}_{\spb{a}}}, \\
 M^{\spa{i}}_{\spa{a}} &= T^{\spb{u}}_{\spb{a}} T^{t\spb{i}}_{u\spb{t}} + T^{\spb{i}}_{\spb{t}} T^{t\spb{u}}_{u\spb{a}}, \\
-\brown{M^{\spa{i}}_{\spa{a}}} &= \brown{T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{t}} + T^{\spa{t}}_{\spa{u}} T^{\spb{i}\spb{u}}_{\spb{t}\spb{a}}}, \\
+\brown{M^{\spa{i}}_{\spa{a}}} &= \brown{T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{t}}}, \\
+\brown{M^{\spa{i}}_{\spa{a}}} &= \brown{T^{\spa{t}}_{\spa{u}} T^{\spb{u}}_{\spb{a}} T^{\spb{i}}_{\spb{t}}}, \\
 \brown{M^{\spa{t}}_{\spa{u}}} &= \brown{T^{\spa{t}}_{\spa{u}}}.
 \end{align}
 \begin{align}
@@ -574,7 +575,8 @@ \chapter{Two determinant coupled cluster}
 M^{\spb{u}}_{\spb{a}} &= - T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}, \\
 \brown{M^{\spb{u}}_{\spb{a}}} &= \brown{- T^{\spb{u}}_{\spb{t}} T^{\spa{t}}_{\spa{a}}}, \\
 M^{\spb{i}}_{\bar{a}} &= T^{\spa{t}}_{\spa{a}} T^{\spa{i}\spb{u}}_{u\spb{t}} + T^{\spa{i}}_{\spa{u}} T^{\spa{t}\spb{u}}_{\spa{a}\spb{t}}, \\
-\brown{M^{\spb{i}}_{\spb{a}}} &= \brown{T^{\spb{u}}_{\spb{t}} T^{\spa{t}\spa{i}}_{\spa{a}\spa{u}} + T^{\spb{u}}_{\spb{t}} T^{\spa{i}\spa{t}}_{\spa{u}\spa{a}}}, \\
+\brown{M^{\spb{i}}_{\spb{a}}} &= \brown{T^{\spb{u}}_{\spb{t}} T^{\spa{t}\spa{i}}_{\spa{a}\spa{u}}}, \\
+\brown{M^{\spb{i}}_{\spb{a}}} &= \brown{T^{\spb{u}}_{\spb{t}} T^{\spa{t}}_{\spa{a}} T^{\spa{i}}_{\spa{u}}}, \\
 \brown{M^{\spb{u}}_{\spb{t}}} &= \brown{T^{\spb{u}}_{\spb{t}}}.
 \end{align}
 The all alpha part of the doubles part is built as follows,
@@ -595,7 +597,8 @@ \chapter{Two determinant coupled cluster}
                                        +T^{\spb{i}}_{\spb{t}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{a}} \right)
                                        -\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} \left( T^{\spb{u}\spb{i}}_{\spb{t}\spb{a}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{b}} \right) \nonumber \\
                                       &-\asop{\spb{i}\spb{j}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{b}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{t}} 
-                                       -\asop{ab} T^{\spb{i}\spb{j}}_{\spb{t}\spb{a}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{b}}, \\
+                                       -\asop{ab} T^{\spb{i}\spb{j}}_{\spb{t}\spb{a}} T^{\spa{t}\spb{u}}_{\spa{u}\spb{b}}
+                                       -\blue{\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} T^{\spb{u}}_{\spb{a}} T^{\spb{j}}_{\spb{t}} T^{\spa{t}\spb{i}}_{\spa{u}\spb{b}}}, \\
 \brown{M^{\spa{i}\spa{j}}_{\spa{a}\spa{b}}} = &\brown{-\ASop{\spb{i}\spb{j}}{\spb{a}\spb{b}} \tau^{\spb{i}}_{\spb{a}} \left( T^{\spb{u}}_{\spb{t}} T^{\spa{t}\spb{j}}_{\spa{u}\spb{b}}
                                                       +T^{\spa{t}}_{\spa{u}} T^{\spb{u}\spb{j}}_{\spb{t}\spb{b}}\right)} \nonumber \\ 
                                               &\brown{-\asop{\spb{i}\spb{j}} T^{\spa{t}}_{\spa{u}} T^{\spb{j}}_{\spb{t}} T^{\spb{u}\spb{i}}_{\spb{a}\spb{b}}
diff --git a/src/cc.jl b/src/cc.jl
index 2c4a176..9861298 100644
--- a/src/cc.jl
+++ b/src/cc.jl
@@ -1744,7 +1744,7 @@ function calc_M1a(occcore, virtuals, T1a, T1b, T2b, T2ab, activeorbs)
     @tensoropt M1[virtualsa,occcorea][a,i] += T2ab[norba,morbb,morba,occcoreb][i] * T1b[virtualsb,norbb][a]
     @tensoropt M1[virtualsa,occcorea][a,i] += internalT1a * T2b[morbb,virtualsb,occcoreb,norbb][a,i]
     @tensoropt M1[virtualsa,occcorea][a,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i]
-    @tensoropt M1[virtualsa,occcorea][a,i] += internalT1a * T2b[morbb,virtualsb,occcoreb,norbb][a,i]
+    @tensoropt M1[virtualsa,occcorea][a,i] += internalT1a * T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][i]
   end
   @tensoropt M1[virtualsa,morba][a] -= T2ab[norba,virtualsb,morba,norbb][a]
   @tensoropt M1[virtualsa,morba][a] -= internalT1a * T1b[virtualsb,norbb][a]
@@ -1764,7 +1764,7 @@ function calc_M1b(occcore, virtuals, T1a, T1b, T2a, T2ab, activeorbs)
     @tensoropt M1[virtualsb,occcoreb][a,i] += T2ab[norba,morbb,occcorea,norbb][i] * T1a[virtualsa,morba][a]
     @tensoropt M1[virtualsb,occcoreb][a,i] += internalT1b * T2a[norba,virtualsa,occcorea,morba][a,i]
     @tensoropt M1[virtualsb,occcoreb][a,i] += T2ab[virtualsa,morbb,morba,norbb][a] * T1a[norba,occcorea][i]
-    @tensoropt M1[virtualsb,occcoreb][a,i] += internalT1b * T2a[virtualsa,norba,morba,occcorea][a,i]
+    @tensoropt M1[virtualsb,occcoreb][a,i] += internalT1b * T1a[virtualsa,morba][a] * T1a[norba,occcorea][i]
   end
   @tensoropt M1[virtualsb,norbb][a] -= T2ab[virtualsa,morbb,morba,norbb][a]
   @tensoropt M1[virtualsb,norbb][a] -= internalT1b * T1a[virtualsa,morba][a]
@@ -1815,6 +1815,11 @@ function calc_M2a(occcore,virtuals,T1a,T1b,T2b,T2ab,activeorbs)
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1a[b,j]
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T2ab[norba,virtualsb,morba,norbb][a] * T1b[morbb,occcoreb][i] * TT1a[b,j]
 
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][j] * T2ab[norba,virtualsb,morba,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][j] * T2ab[norba,virtualsb,morba,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][j] * T2ab[norba,virtualsb,morba,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T1b[virtualsb,norbb][a] * T1b[morbb,occcoreb][j] * T2ab[norba,virtualsb,morba,occcoreb][b,i]
+
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T2b[morbb,virtualsb,norbb,occcoreb][a,i] * T2ab[norba,virtualsb,morba,occcoreb][b,j]
@@ -1898,6 +1903,11 @@ function calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab,activeorbs)
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * TT1b[b,j]
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * TT1b[b,j]
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= permutedims(T2ab,P12)[norba,virtualsb,morba,norbb][a] * T1a[morbb,occcoreb][i] * TT1b[b,j]
+    
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T1a[virtualsb,norbb][a] * T1a[morbb,occcoreb][j] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T1a[virtualsb,norbb][a] * T1a[morbb,occcoreb][j] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,j,i] += T1a[virtualsb,norbb][a] * T1a[morbb,occcoreb][j] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,i]
+    @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,j,i] -= T1a[virtualsb,norbb][a] * T1a[morbb,occcoreb][j] * permutedims(T2ab,P12)[norba,virtualsb,morba,occcoreb][b,i]
 
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][a,b,i,j] -= T2ab[virtualsb,norba,occcoreb,morba][a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
     @tensoropt M2[virtualsa,virtualsa,occcorea,occcorea][b,a,i,j] += T2ab[virtualsb,norba,occcoreb,morba][a,i] * T2a[morbb,virtualsb,norbb,occcoreb][b,j]
diff --git a/test/2d_cc.jl b/test/2d_cc.jl
index 5d11012..107146a 100644
--- a/test/2d_cc.jl
+++ b/test/2d_cc.jl
@@ -3,7 +3,7 @@ using ElemCo
 @testset "Two-Determinant CCSD CAS" begin
 
 epsilon    =   1.e-6
-td_ccsd_ref = -39.044570270361
+td_ccsd_ref = -39.044570270428
 frt_ccsd_ref = -39.043778623741794
 
 fcidump = joinpath(@__DIR__,"CH2.3B1.DZP.ROHF.FCIDUMP")
@@ -20,7 +20,7 @@ end
 @testset "Two-Determinant CCSD IAS" begin
 
 epsilon    =   1.e-6
-td_ccsd_ref = -113.797112625623
+td_ccsd_ref = -113.797071225874
 
 fcidump = joinpath(@__DIR__,"CH2O.3A1.VDZ.ROHF.FCIDUMP")
 

From 4acbf4126a86ed549b9bfa595ea419f55e235bd2 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <thomas.schraivogel1@gmail.com>
Date: Fri, 19 Jan 2024 20:17:11 +0100
Subject: [PATCH 212/213] update repo names in workflow

---
 .github/workflows/push-to-stable.yml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/push-to-stable.yml b/.github/workflows/push-to-stable.yml
index 8c1ea0b..174fa4f 100644
--- a/.github/workflows/push-to-stable.yml
+++ b/.github/workflows/push-to-stable.yml
@@ -11,9 +11,9 @@ on:
 # (this job does not run unless build_and_test is successful)
 env:
   BOT_TOKEN: ${{ secrets.PRIVATE_TO_PUBLIC_PAT }} # PAT for jph-bot
-  TARGET_REPO: e-cojl
+  TARGET_REPO: ElemCo.jl
   TARGET_BRANCH: main
-  SOURCE_REPO: e-cojl-devel
+  SOURCE_REPO: ElemCo.jl-devel
   SOURCE_BRANCH: stable
 
 jobs:

From 55645cecf3e8bc4420d98d423b7180ea66f8cf31 Mon Sep 17 00:00:00 2001
From: Thomas Schraivogel <thomas.schraivogel1@gmail.com>
Date: Sat, 20 Jan 2024 14:08:47 +0100
Subject: [PATCH 213/213] prettified push-to-stable and updated to checkout v4

---
 .github/workflows/push-to-stable.yml | 11 ++++++-----
 1 file changed, 6 insertions(+), 5 deletions(-)

diff --git a/.github/workflows/push-to-stable.yml b/.github/workflows/push-to-stable.yml
index 174fa4f..d96410d 100644
--- a/.github/workflows/push-to-stable.yml
+++ b/.github/workflows/push-to-stable.yml
@@ -11,6 +11,7 @@ on:
 # (this job does not run unless build_and_test is successful)
 env:
   BOT_TOKEN: ${{ secrets.PRIVATE_TO_PUBLIC_PAT }} # PAT for jph-bot
+  ORGA_NAME: fkfest
   TARGET_REPO: ElemCo.jl
   TARGET_BRANCH: main
   SOURCE_REPO: ElemCo.jl-devel
@@ -21,14 +22,14 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - name: checkout code
-        uses: actions/checkout@v2
+        uses: actions/checkout@v4
         with:
-          ref: stable # unfortunately, cannot use env here, must change manually as well
+          ref: ${{ env.SOURCE_BRANCH }}
           fetch-depth: 0
 
       - name: clone $SOURCE_BRANCH repo
         run: |
-          git clone https://fkfest:$BOT_TOKEN@github.com/fkfest/$TARGET_REPO.git
+          git clone https://$ORGA_NAME:$BOT_TOKEN@github.com/$ORGA_NAME/$TARGET_REPO.git
           cd $TARGET_REPO
           git checkout -b auto/from-devel-repo
           git config user.name "actions-user"
@@ -36,7 +37,7 @@ jobs:
       - name: pull changes into local copy of public repo from private repo
         run: |
           cd $TARGET_REPO
-          git remote add source https://fkfest:$BOT_TOKEN@github.com/fkfest/$SOURCE_REPO
+          git remote add source https://$ORGA_NAME:$BOT_TOKEN@github.com/$ORGA_NAME/$SOURCE_REPO
           git fetch source $SOURCE_BRANCH
       - name: merge changes in public repo
         run: |
@@ -53,7 +54,7 @@ jobs:
           PR_BODY="This pull request merges changes from the private development repository and was automatically generated by GitHub Actions."
           PR_HEAD="auto/from-devel-repo" # branch with changes
           PR_BASE="$TARGET_BRANCH"
-          PR_API_URL=$(curl --silent --request POST --url https://api.github.com/repos/fkfest/$TARGET_REPO/pulls \
+          PR_API_URL=$(curl --silent --request POST --url https://api.github.com/repos/$ORGA_NAME/$TARGET_REPO/pulls \
             --header "authorization: Bearer $BOT_TOKEN" \
             --header "content-type: application/json" \
             --data "{\"title\":\"$PR_TITLE\",\"body\":\"$PR_BODY\",\"head\":\"$PR_HEAD\",\"base\":\"$PR_BASE\"}" \