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In order to simplify the expression, @@ -418,13 +418,13 @@ \section{Augmented Hessian} \begin{equation} \begin{aligned} A_r^i=&2F_r^i,\\ - A_r^u=& \pre{^c}F_r^v D_v^u + v^{tw}_{rv}D_{tv}^{uw},\\ + A_r^u=& \pre{^c}F_r^v D_v^u + v^{tw}_{rv}D^{tv}_{uw},\\ A_r^a=&0,\\ \end{aligned} \end{equation} with \begin{equation} - F_r^s = \pre{^c}F_r^s + D_t^u[v^{su}_{rt}-\frac{1}{2}v^{ts}_{ru}], + F_r^s = \pre{^c}F_r^s + D^t_u[v^{su}_{rt}-\frac{1}{2}v^{ru}_{ts}], \end{equation} the $\bf{F}$ matrix denotes the generalized Fock matrix calculated with density matrices. Since matrix $\bf{g}$ is asymmetric, $g_{rk}=-g_{kr}$, and we don't need the internal rotation parts of doubly occupied orbitals and virtual orbitals, @@ -458,26 +458,26 @@ \subsection{First Order Approximation} More specifically, \begin{equation} \begin{aligned} - \pre{^{SCI}}H_{ab}^{ij} =& 4(\delta_{ij}F_a^b-\delta_{ab}F_i^j),\\ - \pre{^{SCI}}H_{ab}^{iu} =& -2\delta_{ab}F_i^vD_v^u,\\ - \pre{^{SCI}}H_{au}^{ij} =& \delta_{ij}(4F_a^u-2F_a^vD_v^u),\\ - \pre{^{SCI}}H_{tb}^{iu} =& 0,\\ - \pre{^{SCI}}H_{tu}^{ij} =& (2D_t^u-4\delta_{tu}) F_i^j\\ - &+2\delta_{ij}[2F_t^u-(D_{tv}^{uw}-D_t^uD_v^w)F_v^w\\ + \pre{^{SCI}}H_{ai}^{bj} =& 4(\delta_i^j F_a^b-\delta_a^b F_i^j),\\ + \pre{^{SCI}}H_{ai}^{bu} =& -2\delta_a^b F_i^vD_v^u,\\ + \pre{^{SCI}}H_{ai}^{uj} =& \delta_i^j(4F_a^u-2F_a^vD_v^u),\\ + \pre{^{SCI}}H_{ti}^{bu} =& 0,\\ + \pre{^{SCI}}H_{ti}^{uj} =& (2D_t^u-4\delta_t^u) F_i^j\\ + &+2\delta_i^j[2F_t^u-(D_{tv}^{uw}-D_t^uD_v^w)F_v^w\\ &-D_t^vF_v^u-F_t^vD_v^u],\\ - \pre{^{SCI}}H_{ab}^{tu} =&2\delta_{ab}(D_{tv}^{uw}-D_t^uD_v^w)F_v^w + 2D_t^uF_a^b. + \pre{^{SCI}}H_{ab}^{tu} =&2\delta^a_b (D_{tv}^{uw}-D_t^uD_v^w)F_v^w + 2D_t^uF_a^b. \end{aligned} \end{equation} \subsection{Second Order Approximation} In general, the second-order Hessian matrix elements are calculated as \begin{equation} - \pre{^{SO}}H_{rs}^{kl} = (1-\perm{rk})(1-\perm{sl})[2G^{kl}_{rs}-\delta_{kl}(A_r^s+A_s^r)], + \pre{^{SO}}H_{rs}^{kl} = (1-\perm{rk})(1-\perm{sl})[2G^{kl}_{rs}-\delta^k_l(A_r^s+A_s^r)], \end{equation} matrices $\bf{G}$ are defined as \begin{equation} \begin{aligned} -G^{ij}_{rs} =& 2[F_r^s\delta_{ij}+L^{ij}_{rs}],\\ +G^{ij}_{rs} =& 2[F_r^s\delta_i^j+L^{ij}_{rs}],\\ G^{tj}_{rs} =& D_t^vL^{vj}_{rs} = G^{jt}_{sr},\\ G^{tu}_{rs} =& \pre{^c}F_r^sD_t^u + [v^{sw}_{rv}D_{tv}^{uw}+2v^{vw}_{rs}D_{tu}^{vw}],\\ \end{aligned} @@ -970,7 +970,7 @@ \subsection{Spin-restricted open-shell CCSD/DSCD} \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) +~^{αβ}\bar T^{tj}_{au} &= ~^{αβ}T^{tj}_{au} + \frac{\delta^t_u}{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 From 9ff287fb46dba974603d53a7ce5a9eac7ba2dc7e Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Mon, 17 Jun 2024 08:26:46 +0200 Subject: [PATCH 20/44] Make header of FDump type stable --- src/dump.jl | 276 +- src/dumptools.jl | 4 +- src/ecinfos.jl | 13 +- src/tensortools.jl | 1 - test/2d_cc.jl | 4 +- test/df_mcscf.jl | 2 +- test/{ => files}/CH2.3B1.DZP.ROHF.FCIDUMP | 0 test/{ => files}/CH2O.3A1.VDZ.ROHF.FCIDUMP | 0 test/{ => files}/H2O.FCIDUMP | 0 test/{ => files}/H2OP_UHF.FCIDUMP | 0 test/{ => files}/H2O_CATION.FCIDUMP | 0 test/{ => files}/H2O_ST1.FCIDUMP | 0 test/{ => files}/H2O_UHF.FCIDUMP | 0 test/files/N_ST1.FCIDUMP | 35980 +++++++++++++++++++ test/files/N_int1a.npy | Bin 0 -> 1648 bytes test/files/N_int1b.npy | Bin 0 -> 1648 bytes test/files/N_int2aa.npy | Bin 0 -> 164720 bytes test/files/N_int2ab.npy | Bin 0 -> 307408 bytes test/files/N_int2bb.npy | Bin 0 -> 164720 bytes test/{ => files}/h2o.xyz | 0 test/{ => files}/orbs.matrop | 0 test/h2o.jl | 2 +- test/h2o_anion_st1.jl | 2 +- test/h2o_cation.jl | 4 +- test/h2o_matrop.jl | 3 +- test/h2o_st1.jl | 2 +- test/h2o_triplet.jl | 2 +- test/n_st1.jl | 36 + test/runtests.jl | 2 +- test/uccsdt.jl | 2 +- 30 files changed, 36263 insertions(+), 72 deletions(-) rename test/{ => files}/CH2.3B1.DZP.ROHF.FCIDUMP (100%) rename test/{ => files}/CH2O.3A1.VDZ.ROHF.FCIDUMP (100%) rename test/{ => files}/H2O.FCIDUMP (100%) rename test/{ => files}/H2OP_UHF.FCIDUMP (100%) rename test/{ => files}/H2O_CATION.FCIDUMP (100%) rename test/{ => files}/H2O_ST1.FCIDUMP (100%) rename test/{ => files}/H2O_UHF.FCIDUMP (100%) create mode 100644 test/files/N_ST1.FCIDUMP create mode 100644 test/files/N_int1a.npy create mode 100644 test/files/N_int1b.npy create mode 100644 test/files/N_int2aa.npy create mode 100644 test/files/N_int2ab.npy create mode 100644 test/files/N_int2bb.npy rename test/{ => files}/h2o.xyz (100%) rename test/{ => files}/orbs.matrop (100%) create mode 100644 test/n_st1.jl diff --git a/src/dump.jl b/src/dump.jl index 9209d61..f791688 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, integ1, integ2, uppertriangular, uppertriangular_range +export headvar, headvars, integ1, integ2, uppertriangular, uppertriangular_range export reorder_orbs_int2, modify_header! export int1_npy_filename, int2_npy_filename @@ -24,6 +24,75 @@ 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" ] +""" + FDumpHeader + + Header of fcidump file +""" +Base.@kwdef mutable struct FDumpHeader + ihead::Dict{String,Vector{Int}} = Dict{String,Vector{Int}}() + fhead::Dict{String,Vector{Float64}} = Dict{String,Vector{Float64}}() + shead::Dict{String,Vector{String}} = Dict{String,Vector{String}}() +end + +function Base.getindex(h::FDumpHeader, key::String) + if haskey(h.ihead, key) + return h.ihead[key] + elseif haskey(h.fhead, key) + return h.fhead[key] + else + return h.shead[key] + end +end +Base.getindex(h::FDumpHeader, key::String, ::Type{<:Int}) = h.ihead[key] +Base.getindex(h::FDumpHeader, key::String, ::Type{Float64}) = h.fhead[key] +Base.getindex(h::FDumpHeader, key::String, ::Type{String}) = h.shead[key] + +function Base.get(h::FDumpHeader, key::String, default) + if haskey(h.ihead, key) + return h.ihead[key] + elseif haskey(h.fhead, key) + return h.fhead[key] + elseif haskey(h.shead, key) + return h.shead[key] + else + return default + end +end +Base.get(h::FDumpHeader, key::String, ::Type{<:Int}, default) = get(h.ihead, key, default) +Base.get(h::FDumpHeader, key::String, ::Type{Float64}, default) = get(h.fhead, key, default) +Base.get(h::FDumpHeader, key::String, ::Type{String}, default) = get(h.shead, key, default) + +Base.setindex!(h::FDumpHeader, val::Vector{Int}, key::String) = h.ihead[key] = val +Base.setindex!(h::FDumpHeader, val::Vector{Float64}, key::String) = h.fhead[key] = val +Base.setindex!(h::FDumpHeader, val::Vector{String}, key::String) = h.shead[key] = val + +function Base.keys(h::FDumpHeader) + return unique([keys(h.ihead); keys(h.fhead); keys(h.shead)]) +end + +Base.isempty(h::FDumpHeader) = isempty(h.ihead) && isempty(h.fhead) && isempty(h.shead) +Base.empty!(h::FDumpHeader) = empty!(h.ihead) && empty!(h.fhead) && empty!(h.shead) + +function Base.iterate(h::FDumpHeader, state=1) + ikeys = collect(keys(h.ihead)) + if state <= length(ikeys) + return ikeys[state] => h.ihead[ikeys[state]], state+1 + end + fkeys = collect(keys(h.fhead)) + fstate = state - length(ikeys) + if fstate <= length(fkeys) + return fkeys[fstate] => h.fhead[fkeys[fstate]], state+1 + end + skeys = collect(keys(h.shead)) + sstate = fstate - length(fkeys) + if sstate <= length(skeys) + return skeys[sstate] => h.shead[skeys[sstate]], state+1 + end + return nothing +end + + """ FDump @@ -52,7 +121,7 @@ Base.@kwdef mutable struct FDump """ core energy """ int0::Float64 = 0.0 """ header of fcidump file, a dictionary of arrays. """ - head::Dict{String,AbstractArray} = Dict{String,AbstractArray}() + head::FDumpHeader = FDumpHeader() """`⟨true⟩` use an upper triangular index for last two indices of 2e⁻ integrals.""" triang::Bool = true """`⟨false⟩` a convinience variable, has to coincide with `head["IUHF"][1] > 0`. """ @@ -60,24 +129,24 @@ Base.@kwdef mutable struct FDump end """ - FDump(int2::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict{String,AbstractArray}) + FDump(int2::Array{Float64}, int1::Array{Float64}, int0::Float64, head::FDumpHeader) Spin-free fcidump """ -FDump(int2::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict{String,AbstractArray}) = FDump(int2,[],[],[],int1,[],[],int0,head) +FDump(int2::Array{Float64}, int1::Array{Float64}, int0::Float64, head::FDumpHeader) = FDump(int2,[],[],[],int1,[],[],int0,head) """ - FDump(int2aa::Array{Float64},int2bb::Array{Float64},int2ab::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict{String,AbstractArray}) + FDump(int2aa::Array{Float64}, int2bb::Array{Float64}, int2ab::Array{Float64}, int1::Array{Float64}, int0::Float64, head::FDumpHeader) Spin-polarized fcidump """ -FDump(int2aa::Array{Float64},int2bb::Array{Float64},int2ab::Array{Float64},int1a::Array{Float64},int1b::Array{Float64},int0::Float64,head::Dict{String,AbstractArray}) = FDump([],int2aa,int2bb,int2ab,[],int1a,int1b,int0,head) +FDump(int2aa::Array{Float64}, int2bb::Array{Float64}, int2ab::Array{Float64}, int1a::Array{Float64}, int1b::Array{Float64}, int0::Float64, head::FDumpHeader) = FDump([],int2aa,int2bb,int2ab,[],int1a,int1b,int0,head) """ 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=[], +function FDump(norb::Int, nelec::Int; ms2::Int=0, isym::Int=1, orbsym::Vector{Int}=Int[], uhf=false, simtra=false, triang=true) fd = FDump() fd.head["NORB"] = [norb] @@ -101,7 +170,7 @@ end Modify header of FDump object """ -function modify_header!(fd::FDump, norb, nelec; ms2=-1, isym=-1, orbsym=[]) +function modify_header!(fd::FDump, norb::Int, nelec::Int; ms2::Int=-1, isym::Int=-1, orbsym::Vector{Int}=Int[]) fd.head["NORB"] = [norb] fd.head["NELEC"] = [nelec] if ms2 >= 0 @@ -169,12 +238,12 @@ function read_fcidump(fcidump::String) fdf = open(fcidump) fd = FDump() fd.head = read_header(fdf) - fd.uhf = (headvar(fd, "IUHF") > 0) - simtra = (headvar(fd, "ST") > 0) + fd.uhf = (headvar(fd, "IUHF", Int) > 0) + simtra = (headvar(fd, "ST", Int) > 0) if simtra println("Non-Hermitian") end - if isnothing(headvar(fd, "NPY2")) && isnothing(headvar(fd, "NPY2AA")) + if isnothing(headvar(fd, "NPY2", String)) && isnothing(headvar(fd, "NPY2AA", String)) # read integrals from fcidump file read_integrals!(fd,fdf) close(fdf) @@ -193,10 +262,11 @@ end """ function read_header(fdfile) # put some defaults... - head = Dict{String,AbstractArray}() + head = FDumpHeader() head["IUHF"] = [0] head["ST"] = [0] variable_name = "" + vartype = Int for line in eachline(fdfile) #skip empty lines line = strip(line) @@ -213,9 +283,11 @@ function read_header(fdfile) # after (before the next variable name) as a vector of values prev_el = "" elements = [] + newvec = true if variable_name != "" # in case the elements of the last variable continue on new line... - elements = head[variable_name] + elements = head[variable_name, vartype] + newvec = false end push!(line_array, "\n") for el in line_array @@ -227,7 +299,7 @@ function read_header(fdfile) end # case-insensitive variable names in the header variable_name = uppercase(prev_el) - elements = [] + newvec = true prev_el = "" else error("No variable name before '=':"*line) @@ -239,7 +311,16 @@ function read_header(fdfile) elem = tryparse(Float64,prev_el) if isnothing(elem) elem = strip(prev_el, ['"','\'']) + vartype = String + else + vartype = Float64 end + else + vartype = Int + end + if newvec + elements = Vector{vartype}() + newvec = false end push!(elements, elem) end @@ -273,10 +354,11 @@ function read_integrals!(fd::FDump, dir::AbstractString) fd.int1a = mmap_integrals(fd, dir, "NPY1A") fd.int1b = mmap_integrals(fd, dir, "NPY1B") end - if isnothing(headvar(fd, "ENUC")) + enuc = headvar(fd, "ENUC", Float64) + if isnothing(enuc) error("ENUC option not found in fcidump") end - fd.int0 = headvar(fd, "ENUC") + fd.int0 = enuc end """ @@ -406,28 +488,76 @@ end Read integrals from fcidump file """ function read_integrals!(fd::FDump, fdfile::IOStream) - norb = headvar(fd, "NORB") - simtra = (headvar(fd, "ST") > 0) + norb = headvar(fd, "NORB", Int) + if isnothing(norb) + error("NORB option not found in fcidump") + end + st = headvar(fd, "ST", Int) + if isnothing(st) + error("ST option not found in fcidump") + end + simtra = (st > 0) if fd.uhf print("UHF") - fd.int1a = zeros(norb,norb) - fd.int1b = zeros(norb,norb) + int1a = zeros(norb,norb) + int1b = zeros(norb,norb) if fd.triang - fd.int2aa = zeros(norb,norb,norb*(norb+1)÷2) - fd.int2bb = zeros(norb,norb,norb*(norb+1)÷2) + int2aa = zeros(norb,norb,(norb+1)*norb÷2) + int2bb = zeros(norb,norb,(norb+1)*norb÷2) else - fd.int2aa = zeros(norb,norb,norb,norb) - fd.int2bb = zeros(norb,norb,norb,norb) + int2aa = zeros(norb,norb,norb,norb) + int2bb = zeros(norb,norb,norb,norb) end - fd.int2ab = zeros(norb,norb,norb,norb) + int2ab = zeros(norb,norb,norb,norb) + fd.int0 = read_integrals!(int1a, int1b, int2aa, int2bb, int2ab, norb, fdfile, fd.triang, simtra) + fd.int1a = int1a + fd.int1b = int1b + fd.int2aa = int2aa + fd.int2bb = int2bb + fd.int2ab = int2ab else - fd.int1 = zeros(norb,norb) + int1 = zeros(norb,norb) if fd.triang - fd.int2 = zeros(norb,norb,norb*(norb+1)÷2) + int2 = zeros(norb,norb,(norb+1)*norb÷2) else - fd.int2 = zeros(norb,norb,norb,norb) + int2 = zeros(norb,norb,norb,norb) + end + fd.int0 = read_integrals!(int1, int2, norb, fdfile, fd.triang, simtra) + fd.int1 = int1 + fd.int2 = int2 + end +end + +function read_integrals!(int1, int2, norb, fdfile, triang, simtra) + int0 = 0.0 + for linestr in eachline(fdfile) + line = split(linestr) + if length(line) != 5 + # println("Last line: ",linestr) + # skip lines (in the case there is something left from header)... + continue + end + integ = parse(Float64,line[1]) + i1 = parse(Int,line[2]) + i2 = parse(Int,line[3]) + i3 = parse(Int,line[4]) + i4 = parse(Int,line[5]) + if i1 > norb || i2 > norb || i3 > norb || i4 > norb + error("Index larger than norb: "*linestr) + end + if i4 > 0 + set_int2!(int2, i1, i2, i3, i4, integ, triang, simtra, false) + elseif i2 > 0 + set_int1!(int1, i1, i2, integ, simtra) + elseif i1 <= 0 + int0 = integ end end + return int0 +end + +function read_integrals!(int1a, int1b, int2aa, int2bb, int2ab, norb, fdfile, triang, simtra) + int0 = 0.0 spincase = 0 # aa, bb, ab, a, b for linestr in eachline(fdfile) line = split(linestr) @@ -446,45 +576,40 @@ function read_integrals!(fd::FDump, fdfile::IOStream) end if i4 > 0 if spincase == 0 - if fd.uhf - set_int2!(fd.int2aa,i1,i2,i3,i4,integ,fd.triang,simtra,false) - else - set_int2!(fd.int2,i1,i2,i3,i4,integ,fd.triang,simtra,false) - end + set_int2!(int2aa, i1, i2, i3, i4, integ, triang, simtra, false) elseif spincase == 1 - set_int2!(fd.int2bb,i1,i2,i3,i4,integ,fd.triang,simtra,false) + set_int2!(int2bb, i1, i2, i3, i4, integ, triang, simtra, false) elseif spincase == 2 - set_int2!(fd.int2ab,i1,i2,i3,i4,integ,false,simtra,true) + set_int2!(int2ab, i1, i2, i3, i4, integ, false, simtra, true) else error("Unexpected 2-el integrals for spin-case "*string(spincase)) end elseif i2 > 0 - if !fd.uhf - set_int1!(fd.int1,i1,i2,integ,simtra) - elseif spincase == 3 - set_int1!(fd.int1a,i1,i2,integ,simtra) + if spincase == 3 + set_int1!(int1a, i1, i2, integ, simtra) elseif spincase == 4 - set_int1!(fd.int1b,i1,i2,integ,simtra) + set_int1!(int1b, i1, i2, integ, simtra) else error("Unexpected 1-el integrals for spin-case "*string(spincase)) end elseif i1 <= 0 - if fd.uhf && spincase < 5 + if spincase < 5 spincase += 1 else - fd.int0 = integ + int0 = integ end end end + return int0 end """ - headvar(head::Dict{String,AbstractArray}, key::String) + headvar(head::FDumpHeader, key::String) Check header for `key`, return value if a list, or the element or nothing if not there. """ -function headvar(head::Dict{String,AbstractArray}, key::String) +function headvar(head::FDumpHeader, key::String) val = get(head, key, nothing) if isnothing(val) return val @@ -495,6 +620,29 @@ function headvar(head::Dict{String,AbstractArray}, key::String) end end +""" + headvars(head::FDumpHeader, key::String, ::Type{T}) where {T} + + Check header for `key` of type `T`, return a vector of values or nothing if not there. +""" +function headvars(head::FDumpHeader, key::String, ::Type{T}) where {T} + return get(head, key, T, nothing) +end + +""" + headvar(head::FDumpHeader, key::String, ::Type{T}) where {T} + + Check header for `key` of type `T`, return the first element or nothing if not there. +""" +function headvar(head::FDumpHeader, key::String, ::Type{T}) where {T} + val = headvars(head, key, T) + if isnothing(val) + return nothing + else + return val[1] + end +end + """ headvar(fd::FDump, key::String) @@ -505,13 +653,31 @@ function headvar(fd::FDump, key::String ) return headvar(fd.head, key) end +""" + headvars(fd::FDump, key::String, ::Type{T}) where {T} + + Check header for `key`, return a vector of values or nothing if not there. +""" +function headvars(fd::FDump, key::String, ::Type{T}) where {T} + return headvars(fd.head, key, T) +end + +""" + headvar(fd::FDump, key::String, ::Type{T}) where {T} + + Check header for `key`, return the first element or nothing if not there. +""" +function headvar(fd::FDump, key::String, ::Type{T}) where {T} + return headvar(fd.head, key, T) +end + """ 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) + file = headvar(fd, key, String) if isnothing(file) error(key*" option not found in fcidump") end @@ -579,7 +745,11 @@ end Write integrals to fdf file. """ function write_integrals(fd::FDump, fdf, tol) - simtra::Bool = (headvar(fd, "ST") > 0) + st = headvar(fd, "ST", Int) + if isnothing(st) + error("ST option not found in fcidump") + end + simtra::Bool = (st > 0) if !fd.uhf write_integrals2(fd.int2, fdf, tol, fd.triang, simtra) write_integrals1(fd.int1, fdf, tol, simtra) @@ -889,20 +1059,20 @@ end """ function int1_npy_filename(fd::FDump, spincase::Symbol=:α) if !fd.uhf - file = headvar(fd, "NPY1") + file = headvar(fd, "NPY1", String) if isnothing(file) file = "int1.npy" # fd.head["NPY1"] = [file] end else if spincase == :α - file = headvar(fd, "NPY1A") + file = headvar(fd, "NPY1A", String) if isnothing(file) file = "int1a.npy" # fd.head["NPY1A"] = [file] end else - file = headvar(fd, "NPY1B") + file = headvar(fd, "NPY1B", String) if isnothing(file) file = "int1b.npy" # fd.head["NPY1B"] = [file] @@ -920,26 +1090,26 @@ end """ function int2_npy_filename(fd::FDump, spincase::Symbol=:α) if !fd.uhf - file = headvar(fd, "NPY2") + file = headvar(fd, "NPY2", String) if isnothing(file) file = "int2.npy" # fd.head["NPY2"] = [file] end else if spincase == :α - file = headvar(fd, "NPY2AA") + file = headvar(fd, "NPY2AA", String) if isnothing(file) file = "int2aa.npy" # fd.head["NPY2AA"] = [file] end elseif spincase == :β - file = headvar(fd, "NPY2BB") + file = headvar(fd, "NPY2BB", String) if isnothing(file) file = "int2bb.npy" # fd.head["NPY2BB"] = [file] end else - file = headvar(fd, "NPY2AB") + file = headvar(fd, "NPY2AB", String) if isnothing(file) file = "int2ab.npy" # fd.head["NPY2AB"] = [file] diff --git a/src/dumptools.jl b/src/dumptools.jl index 93a0f08..b064b22 100644 --- a/src/dumptools.jl +++ b/src/dumptools.jl @@ -33,8 +33,8 @@ function freeze_orbs_in_dump(EC::ECInfo, 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 + nelec = headvar(EC.fd, "NELEC", Int) - 2*ncore_orbs + norbs = headvar(EC.fd, "NORB", Int) - ncore_orbs - nfrozvirt @assert length(nonfrozen) == norbs if EC.fd.uhf core_fock_a = full_fock_a - gen_fock(EC, :α) diff --git a/src/ecinfos.jl b/src/ecinfos.jl index 5a77812..f7a3b1e 100644 --- a/src/ecinfos.jl +++ b/src/ecinfos.jl @@ -101,13 +101,18 @@ function setup_space_fd!(EC::ECInfo) charge = EC.options.wf.charge ms2 = EC.options.wf.ms2 - norb = headvar(EC.fd, "NORB") - nelec_from_fcidump = headvar(EC.fd, "NELEC") + norb = headvar(EC.fd, "NORB", Int) + @assert !isnothing(norb) + nelec_from_fcidump = headvar(EC.fd, "NELEC", Int) + @assert !isnothing(nelec_from_fcidump) nelec = (nelec < 0) ? nelec_from_fcidump : nelec nelec -= charge - ms2_default = (nelec == nelec_from_fcidump) ? headvar(EC.fd, "MS2") : mod(nelec,2) + ms2_from_fcidump = headvar(EC.fd, "MS2", Int) + @assert !isnothing(ms2_from_fcidump) + ms2_default = (nelec == nelec_from_fcidump) ? ms2_from_fcidump : mod(nelec,2) ms2 = (ms2 < 0) ? ms2_default : ms2 - orbsym = convert(Vector{Int},headvar(EC.fd, "ORBSYM")) + orbsym = headvars(EC.fd, "ORBSYM", Int) + @assert !isnothing(orbsym) setup_space!(EC, norb, nelec, ms2, orbsym) end diff --git a/src/tensortools.jl b/src/tensortools.jl index 95c7261..c4eb252 100644 --- a/src/tensortools.jl +++ b/src/tensortools.jl @@ -141,7 +141,6 @@ end If `reverse`: the cartesian indices are reversed. """ 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) mask[sp1,sp2] .= true diff --git a/test/2d_cc.jl b/test/2d_cc.jl index 7d76784..a38ce0f 100644 --- a/test/2d_cc.jl +++ b/test/2d_cc.jl @@ -6,7 +6,7 @@ epsilon = 1.e-6 td_ccsd_ref = -39.044570270428 frt_ccsd_ref = -39.043778623741794 -fcidump = joinpath(@__DIR__,"CH2.3B1.DZP.ROHF.FCIDUMP") +fcidump = joinpath(@__DIR__,"files","CH2.3B1.DZP.ROHF.FCIDUMP") EC = ElemCo.ECInfo() energies = ElemCo.ccdriver(EC, "2d-ccsd"; fcidump, occa="-2.1+1.3", occb="1.1+1.2+1.3") @@ -23,7 +23,7 @@ end epsilon = 1.e-6 td_dcsd_ref = -113.824157087033 -fcidump = joinpath(@__DIR__,"CH2O.3A1.VDZ.ROHF.FCIDUMP") +fcidump = joinpath(@__DIR__,"files","CH2O.3A1.VDZ.ROHF.FCIDUMP") EC = ElemCo.ECInfo() @opt cc nomp2=1 maxit=200 diff --git a/test/df_mcscf.jl b/test/df_mcscf.jl index fc119f7..476f82f 100644 --- a/test/df_mcscf.jl +++ b/test/df_mcscf.jl @@ -4,7 +4,7 @@ using ElemCo epsilon = 1.e-6 EMCSCF_test = -75.39523234954376 -geometry="h2o.xyz" +geometry=joinpath(@__DIR__,"files","h2o.xyz") basis = Dict("ao"=>"cc-pVDZ", "jkfit"=>"cc-pvtz-jkfit", diff --git a/test/CH2.3B1.DZP.ROHF.FCIDUMP b/test/files/CH2.3B1.DZP.ROHF.FCIDUMP similarity index 100% rename from test/CH2.3B1.DZP.ROHF.FCIDUMP rename to test/files/CH2.3B1.DZP.ROHF.FCIDUMP diff --git a/test/CH2O.3A1.VDZ.ROHF.FCIDUMP b/test/files/CH2O.3A1.VDZ.ROHF.FCIDUMP similarity index 100% rename from test/CH2O.3A1.VDZ.ROHF.FCIDUMP rename to test/files/CH2O.3A1.VDZ.ROHF.FCIDUMP diff --git a/test/H2O.FCIDUMP b/test/files/H2O.FCIDUMP similarity index 100% rename from test/H2O.FCIDUMP rename to test/files/H2O.FCIDUMP diff --git a/test/H2OP_UHF.FCIDUMP b/test/files/H2OP_UHF.FCIDUMP similarity index 100% rename from test/H2OP_UHF.FCIDUMP rename to test/files/H2OP_UHF.FCIDUMP diff --git a/test/H2O_CATION.FCIDUMP b/test/files/H2O_CATION.FCIDUMP similarity index 100% rename from test/H2O_CATION.FCIDUMP rename to test/files/H2O_CATION.FCIDUMP diff --git a/test/H2O_ST1.FCIDUMP b/test/files/H2O_ST1.FCIDUMP similarity index 100% rename from test/H2O_ST1.FCIDUMP rename to test/files/H2O_ST1.FCIDUMP diff --git a/test/H2O_UHF.FCIDUMP b/test/files/H2O_UHF.FCIDUMP similarity index 100% rename from test/H2O_UHF.FCIDUMP rename to test/files/H2O_UHF.FCIDUMP diff --git a/test/files/N_ST1.FCIDUMP b/test/files/N_ST1.FCIDUMP new file mode 100644 index 0000000..a4652e4 --- /dev/null +++ b/test/files/N_ST1.FCIDUMP @@ -0,0 +1,35980 @@ +&FCI + NORB=14, + NELEC=7, + MS2=3, + ISYM=1, + ORBSYM=1,1,1,1,1,1,1,1,1,1,1,1,1,1, + ST=1, + III=0, + OCC=5, + CLOSED=2, + IUHF=1, + NPY1a="N_int1a.npy", + NPY1b="N_int1b.npy", + NPY2aa="N_int2aa.npy", + NPY2bb="N_int2bb.npy", + NPY2ab="N_int2ab.npy", + ENUC=0.46532452303179157E-001, + / + 4.0920073241756008 1 1 1 1 + -0.31125813037213695 1 1 1 2 + 0.34240977379313288E-001 1 2 1 2 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z6&t~9aA_jbSzdx0P(>Gd&lmsy^}IjX@w@MF@xl2GXAcfX&9d_f_m?nWjiqwnsbj@^ zyspK?e*Tdo zBh%(KW<2bJ)%MJ9nDo9%jva^(HfWJh??%t-;l?R${QRl^wcq1#jKfTCTt(Lx7)heZ zCeS`om~F?-d9+?2H%nZRkN<+@ T56*8mdvG{WJiBOCbz}bzOmdD5 literal 0 HcmV?d00001 diff --git a/test/h2o.xyz b/test/files/h2o.xyz similarity index 100% rename from test/h2o.xyz rename to test/files/h2o.xyz diff --git a/test/orbs.matrop b/test/files/orbs.matrop similarity index 100% rename from test/orbs.matrop rename to test/files/orbs.matrop diff --git a/test/h2o.jl b/test/h2o.jl index 46f7a59..41f1b17 100644 --- a/test/h2o.jl +++ b/test/h2o.jl @@ -13,7 +13,7 @@ EDC_CCSDT_test = -0.330249143963926 + EHF_test @print_input -fcidump = joinpath(@__DIR__,"H2O.FCIDUMP") +fcidump = joinpath(@__DIR__,"files","H2O.FCIDUMP") EC = ECInfo() energies = ElemCo.ccdriver(EC, "ccsd(t)"; fcidump) diff --git a/test/h2o_anion_st1.jl b/test/h2o_anion_st1.jl index 06ad27e..4fd8691 100644 --- a/test/h2o_anion_st1.jl +++ b/test/h2o_anion_st1.jl @@ -7,7 +7,7 @@ EMP2_test = -0.073645765995 + EHF_test ECCSD_test = -0.086578672000 + EHF_test EDCSD_test = -0.087143018852 + EHF_test -fcidump = joinpath(@__DIR__,"H2O_ST1.FCIDUMP") +fcidump = joinpath(@__DIR__,"files","H2O_ST1.FCIDUMP") @opt wf charge=-1 @bohf diff --git a/test/h2o_cation.jl b/test/h2o_cation.jl index 1509989..a461984 100644 --- a/test/h2o_cation.jl +++ b/test/h2o_cation.jl @@ -10,7 +10,7 @@ ERDCSD_test = -0.241910345272 + EHF_test EUHF_test = -75.631764795601 ECCSD_UHF_test = -0.168407943239 + EUHF_test -fcidump = joinpath(@__DIR__,"H2O_CATION.FCIDUMP") +fcidump = joinpath(@__DIR__,"files","H2O_CATION.FCIDUMP") energies = @cc uccd @test abs(last(energies)-ECCD_test) < epsilon @@ -25,7 +25,7 @@ energies = @cc dcsd energies = @cc rdcsd @test abs(last(energies)-ERDCSD_test) < epsilon -fcidump = joinpath(@__DIR__,"H2OP_UHF.FCIDUMP") +fcidump = joinpath(@__DIR__,"files","H2OP_UHF.FCIDUMP") @ECinit energies = @cc uccsd @test abs(energies.HF-EUHF_test) < epsilon diff --git a/test/h2o_matrop.jl b/test/h2o_matrop.jl index bf0526f..bf6b4f4 100644 --- a/test/h2o_matrop.jl +++ b/test/h2o_matrop.jl @@ -13,7 +13,8 @@ H2 0.000000000 -1.489124508 1.033245507" basis = "v5z" -orbs = @import_matrix "orbs.matrop" +matropfile = joinpath(@__DIR__,"files","orbs.matrop") +orbs = @import_matrix matropfile basisset = ElemCo.generate_basis(EC) overlap = ElemCo.Integrals.overlap(basisset) unity = orbs'*overlap*orbs diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl index acf8e88..60a3fdf 100644 --- a/test/h2o_st1.jl +++ b/test/h2o_st1.jl @@ -11,7 +11,7 @@ EBOHF_test = -76.29524839981325 EBODCSD_test = -0.0852347071335213 + EBOHF_test EBODCSDfc_test = -0.08583428759404194 + EBOHF_test -fcidump = joinpath(@__DIR__,"H2O_ST1.FCIDUMP") +fcidump = joinpath(@__DIR__,"files","H2O_ST1.FCIDUMP") @ECinit for (ime,method) in enumerate(ccmethods) diff --git a/test/h2o_triplet.jl b/test/h2o_triplet.jl index f09b4ce..47562d1 100644 --- a/test/h2o_triplet.jl +++ b/test/h2o_triplet.jl @@ -10,7 +10,7 @@ ERCCSD_test = -0.27614920708496 + EHF_test ERDCSD_test = -0.28995913689122 + EHF_test EΛUCCSD_T_test = -0.2903721324779 + EHF_test -fcidump = joinpath(@__DIR__,"H2O.FCIDUMP") +fcidump = joinpath(@__DIR__,"files","H2O.FCIDUMP") @opt wf ms2=2 energies = @cc uccsd(t) diff --git a/test/n_st1.jl b/test/n_st1.jl new file mode 100644 index 0000000..d101195 --- /dev/null +++ b/test/n_st1.jl @@ -0,0 +1,36 @@ +using ElemCo + +@testset "N Open-Shell ST Test" begin +epsilon = 1.e-6 +EHF_test = -54.510599961049 +EMP2_test = -0.040618302979 + EHF_test +ccmethods = ["uccsd", "udcsd"] +ECC_test = [-0.051205093083, -0.051642622503] +ECCSD_T_test = -0.053854392354 +EBODCSDfc_test = -0.051994090819 + EHF_test + +fcidump = joinpath(@__DIR__,"files","N_ST1.FCIDUMP") + +@ECinit +for (ime,method) in enumerate(ccmethods) + energies = @cc method + @test abs(energies.HF-EHF_test) < epsilon + @test abs(energies.UMP2-EMP2_test) < epsilon + @test abs(last(energies)-EHF_test-ECC_test[ime]) < epsilon +end + +#EC.fd = read_fcidump(fcidump) +@set scf pseudo=true +EBOHF = @bouhf +@transform_ints biorthogonal +@test abs(EBOHF-EHF_test) < epsilon +energies = @cc udcsd +@test abs(last(energies)-EHF_test-ECC_test[2]) < epsilon +energies = @cc uccsd(t) +@test abs(last(energies)-EHF_test-ECCSD_T_test) < epsilon + +@freeze_orbs [1] +energies = @cc udcsd +@test abs(energies.HF-EHF_test) < epsilon +@test abs(last(energies)-EBODCSDfc_test) < epsilon +end diff --git a/test/runtests.jl b/test/runtests.jl index f3d6a53..5c027be 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -21,7 +21,7 @@ end # testset is the name of the test set # tests is a list of test file names (without the .jl extension) TESTS = [ -("FCIDUMP", ["h2o", "h2o_st1", "h2o_cation", "h2o_anion_st1", "h2o_triplet", "2d_cc"]), +("FCIDUMP", ["h2o", "h2o_st1", "n_st1", "h2o_cation", "h2o_anion_st1", "h2o_triplet", "2d_cc"]), ("CC", ["h2-"]), ("DMRG", ["h2o_dmrg"]), ("DF", ["df_hf", "df_uhf", "df_mcscf"]), diff --git a/test/uccsdt.jl b/test/uccsdt.jl index 0ca7c1b..a2a1b92 100644 --- a/test/uccsdt.jl +++ b/test/uccsdt.jl @@ -4,7 +4,7 @@ epsilon = 1.e-6 ECCSDT_test = -0.170787150063 EDCCCSDT_test = -0.170829455099 -fcidump = joinpath(@__DIR__,"H2OP_UHF.FCIDUMP") +fcidump = joinpath(@__DIR__,"files","H2OP_UHF.FCIDUMP") @set cc use_kext = false calc_d_vvvv = true calc_d_vvvo = true calc_d_vovv = true calc_d_vvoo = true triangular_kext = false energies = @cc uccsdt From 17c9f5a985b6b08bd897970679e56e333bc07e15 Mon Sep 17 00:00:00 2001 From: Fangcheng Wu Date: Fri, 21 Jun 2024 14:52:51 +0200 Subject: [PATCH 21/44] mcscf doc updated --- docs/equations/equations.pdf | Bin 348136 -> 354903 bytes docs/equations/equations.tex | 182 ++++++++++++++++++++++++----------- 2 files changed, 125 insertions(+), 57 deletions(-) diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf index cd2021b46bee1cb8312669c3ad7b7a55bac4a9bb..97931560b80b028af260f0419540bf205db435f8 100644 GIT binary patch delta 122679 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\begin{equation} \begin{aligned} - \exp(\hat{R}) &= 1+\hat{R}+\frac{1}{2!}\hat{R}^2+ \cdots=\hat{U}, \\ - \hat{R} &= \sum_{r\mathchar"313E k}R_r^k(\hat{E}_k^r-\hat{E}_r^k), \\ - \hat{U} &= \sum U_r^s\hat{E}_s^r, \\ - \bf{U} \bf{U}^\dagger &= \bf{I}, \forall \bf{R}=-\bf{R}^{\dagger},\\ + \exp(\hat{R}) &= 1+\hat{R}+\frac{1}{2!}\hat{R}^2+ \cdots, \\ + \hat{R} &= R_r^s\hat{E}_s^r,\\ \end{aligned} \end{equation} -In which $\hat{E}_k^r$ is the singlet excitation operator $(\hat{a}_{r\alpha}^{\dagger}\hat{a}_{k\alpha}+\hat{a}_{r\beta}^{\dagger}\hat{a}_{k\beta} )$. -$R_r^k$ is the element of matrix $\bf{R}$, $U_r^s$ is the element of matrix $\bf{U}$, -here we let it be real, thus $\bf{R}$ matrix is an antisymmetric matrix, with $R_r^k=-R_k^r$. -Mathemetically it can be proved that the transforming matrix $\bf{U}$ is unitary. + +$\hat{E}^r_s$ is the singlet excitation operator $(\hat{a}_{r\alpha}^{\dagger}\hat{a}_{k\alpha}+\hat{a}_{r\beta}^{\dagger}\hat{a}_{k\beta} )$. +Mathemetically if $\bf{R}$ is antisymmetric, $\exp(\hat{R})$ is an unitary transformation. +\begin{equation} + \begin{aligned} + R_r^s &= -R_s^r,\\ + \hat{R} &= [R_r^s(\hat{E}_s^r-\hat{E}_r^s)]_{r\mathchar"313E s}, + \end{aligned} + \end{equation} \section{MCSCF} The energy expectation value of the wavefunction is be given by @@ -347,35 +350,102 @@ \section{MCSCF} &= E_0+\bf{g}^T\bf{x} +\frac{1}{2} \bf{x}^T\bf{hx}+ \cdots.\\ \end{aligned} \end{equation} -Here, the orbital transformation parameters $\bf{R}$ is expressed as vector $\bf{x}$, +In which Hamiltonian operator $\hat{H}$ is expressed as +\begin{equation} +\begin{aligned} +\hat{H} &= E_0 + h^q_p\hat{a}_p^\dagger\hat{a}_q + \frac{1}{2}v^{qs}_{pr}\hat{a}_p^\dagger\hat{a}_r^\dagger\hat{a}_s\hat{a}_q\\ +&= E_0 + h^q_p\hat{E}^p_q + \frac{1}{2}v^{qs}_{pr}\hat{e}^{pr}_{qs},\\ +\end{aligned} +\end{equation} +with $\hat{e}^{pr}_{qs}$ as the 2-electron excitation operator $\sum_{\sigma\tau}\hat{a}_{p\sigma}^\dagger\hat{a}_{r\tau}^\dagger\hat{a}_{s\tau}\hat{a}_{q\sigma}$. +In the first expression, $p,q,r,s$ denote the spin orbitals, and in the second expression, $p,q,r,s$ denote spatial orbitals. + +The orbital transformation parameters $\bf{R}$ is expressed as vector $\bf{x}$, the linear coefficients as gradient vector $\bf{g}$, -the quadratic coefficients as matrix $\bf{h}$. When terms after the quadratic terms truncated, +the quadratic coefficients as matrix $\bf{h}$. +When terms after the quadratic terms truncated, to minimize the energy expectation value, the Lagrangian equation as known as the Newton-Raphson equation is \begin{equation} \frac{\partial}{\partial \bf{x}}(\bf{g}^T\bf{x}+\frac{1}{2}\bf{x}^T\bf{hx})= \bf{g}+\bf{hx} =0. \end{equation} -In the end, expectation energy $E$ is calculated with transformed orbital coefficients and active orbital one- and two-particle density matrices +Since the internal rotation of each of doubly occupied orbitals and virtual orbitals don't change the wavefunction, +vector $\bf{x}$ is consisted of 4 parts, can be expressed as $[\bf{x}_t^j,\bf{x}_a^j,\bf{x}_t^u, \bf{x}_a^u]$. + +Here, $\bf{g}$ is calculated from +\begin{equation} +\begin{aligned} + g_r^k&= (\frac{\partial E}{\partial x_r^k})_{\bf{R = \bf{0}}}\\ + &= <0|[\hat{H}, \hat{E}^r_k-\hat{E}^k_r]|0>\\ + &= [1-\perm{rk}]<0|[\hat{E}^k_r, h^{q'}_{p'}\hat{E}^{p'}_{q'} + \frac{1}{2}v^{q's'}_{p'r'}\hat{e}^{p'r'}_{q's'}]|0>\\ + &= [1-\perm{rk}]<0|h^{q'}_r\hat{E}^k_{q'}-h^k_{p'}\hat{E}^{p'}_r +v^{q's'}_{rr'}\hat{e}^{kr'}_{q's'}- v^{ks'}_{p'r'}\hat{e}^{p'r'}_{rs'}|0>,\\ + &= [1-\perm{rk}](h^{q'}_r\pre{^1}D^k_{q'}-h^k_{p'}\pre{^1}D^{p'}_r+v^{q's'}_{rr'}\pre{^2}D^{kr'}_{q's'}-v^{ks'}_{p'r'}\pre{^2}D^{p'r'}_{rs'}) +\end{aligned} +\end{equation} +let \begin{equation} -E=\pre{^c}F_t^u \pre{^1}D^t_u+\frac{1}{2}v^{uw}_{tv}\pre{^2}D^{tv}_{uw}+E_c+E_{nuc}, + \red{A_r^k= \frac{1}{2}(h^{q'}_r\pre{^1}D^k_{q'} + h^r_{p'}\pre{^1}D^{p'}_k) + \frac{1}{2}(v^{q's'}_{rr'}\pre{^2}D^{kr'}_{q's'}+v^{rs'}_{p'r'}\pre{^2}D^{p'r'}_{ks'}),} \end{equation} -with +then +\begin{equation} + \red{g_r^k = 2(A_r^k-A_k^r).} +\end{equation} +In which 1-particle density matrix $\bf{\pre{^1}D}$ and 2-particle density matrix $\bf{\pre{^2}D}$ are defined as \begin{equation} \begin{aligned} - E_c=&h^j_j+\pre{^c}F_j^j,\\ - \pre{^c}F_r^s =& h^s_r+(2v^{sj}_{rj}-v^{js}_{rj}), + \pre{^1}D^t_u &= <0|\hat{E}^t_u|0> = c_Ic_J<\Phi_I|\hat{E}^t_u|\Phi_J>,\\ + \pre{^2}D^{tv}_{uw} &= <0|\hat{e}^{tv}_{uw}|0> = c_Ic_J<\Phi_I|\hat{e}^{tv}_{uw}|\Phi_J>. \end{aligned} \end{equation} -$E_c$ is the closed shell electronic energy, $\bf{\pre{^c}F}$ is the closed shell part of Fock matrix, -and 1-particle density matrix $\bf{\pre{^1}D}$ and symmetrized 2-particle density matrix $\bf{\pre{^2}D}$ are defined as +In order to simplify the expression, +the $\pre{^1}D_v^u$ is written as $D_v^u$, and $\pre{^2}D_{tv}^{uw}$ is written as $D_{tv}^{uw}$ in follow. + +Fock matrix can be generalizingly defined as +\begin{equation} + F_r^s = \pre{^c}F_r^s + D^t_u[v^{su}_{rt}-\frac{1}{2}v^{us}_{rt}], +\end{equation} +with +\begin{equation} + \pre{^c}F_r^s = h^s_r+(2v^{sj}_{rj}-v^{js}_{rj}) +\end{equation} +defined as the closed shell part of Fock matrix. + +$\bf{A}_r^k$ can be calculated as \begin{equation} \begin{aligned} - \pre{^1}D^t_u =& c_Ic_J<\Phi_I|\hat{E}^t_u|\Phi_J>,\\ - \pre{^2}D^{tv}_{uw} =& c_Ic_J<\Phi_I|\frac{1}{2}[\hat{E}^{tv}_{uw}+\hat{E}^{uv}_{tw}]|\Phi_J>, + A_r^i=& \frac{1}{2}(h^{q'}_rD^i_{q'} + h^r_{p'}D^{p'}_i) + \frac{1}{2}(v^{q's'}_{rr'}D^{ir'}_{q's'}+v^{rs'}_{p'r'}D^{p'r'}_{is'}),\\ + =&\frac{1}{2}(h^i_rD^i_i+h^r_iD^i_i)+\frac{1}{2}(v^{ij}_{rj}D^{ij}_{ij}+v^{rj}_{ij}D^{ij}_{ij} +v^{ji}_{rj}D^{ij}_{ji} +v^{rj}_{ji}D^{ji}_{ij}\\ + &+ v^{iu}_{rt}D^{it}_{iu}+v_{iu}^{rt}D_{it}^{iu} + v^{ui}_{rt}D^{it}_{ui} + v^{rt}_{ui}D^{ui}_{it})\\ + =&\frac{1}{2}(2h^i_r+2h^r_i)+\frac{1}{2}(4v^{ij}_{rj}+4v^{rj}_{ij} -2v^{ji}_{rj} -2v^{rj}_{ji} + 2v^{iu}_{rt}D^t_u+2v_{iu}^{rt}D_t^u - v^{ui}_{rt}D^t_u - v^{rt}_{ui}D^u_t)\\ + =&\sop{ri}(h^i_r+2v^{ij}_{rj}-v^{ji}_{rj}+v^{iu}_{rt}D^t_u-\frac{1}{2}v^{ui}_{rt}D^t_u)\\ + =&\sop{ri} F_r^i, \end{aligned} \end{equation} -with $\hat{E}_{tv}^{uw}$ as the 2-electron excitation operator. In order to simplify the expression, -the $\pre{^1}D_v^u$ is written as $D_v^u$, and $\pre{^2}D_{tv}^{uw}$ is written as $D_{tv}^{uw}$ in follow. -Here, the 4-index integral $v^{uw}_{tv}$ is calculated as the density fitted integrals, as mentioned in previous chapter, + +\begin{equation} +\begin{aligned} + A_r^u=& \frac{1}{2}(h^{q'}_rD^u_{q'} + h^r_{p'}D^{p'}_u) + \frac{1}{2}(v^{q's'}_{rr'}D^{ur'}_{q's'}+v^{rs'}_{p'r'}D^{p'r'}_{us'})\\ + =&\frac{1}{2}(h^t_rD^u_t+h^r_tD^t_u) + \frac{1}{2}(v^{tj}_{rj}D^{uj}_{tj}+v^{rj}_{tj}D^{tj}_{uj}+v^{tv}_{rw}D^{uw}_{tv}+v^{rw}_{tv}D^{tv}_{uw}+v^{jt}_{rj}D^{uj}_{jt}+v^{rj}_{jt}D^{jt}_{uj})\\ + =&\frac{1}{2}(h^t_rD^u_t+h^r_tD^t_u) + \frac{1}{2}(2v^{tj}_{rj}D^u_t+2v^{rj}_{tj}D^t_u+v^{tv}_{rw}D^{uw}_{tv}+v^{rw}_{tv}D^{tv}_{uw}-v^{jt}_{rj}D^u_t-v^{rj}_{jt}D^t_u)\\ + =&\frac{1}{2}[(h^t_r + 2v^{tj}_{rj} - v^{jt}_{rj})D^u_t + v^{tv}_{rw}D^{uw}_{tv}] + \frac{1}{2}[(h^r_t + 2v^{rj}_{tj} - v^{jr}_{tj})D^t_u + v^{rw}_{tv}D^{tv}_{uw}]\\ + =&\frac{1}{2}(\pre{^c}F_r^tD^u_t+v^{tv}_{rw}D^{uw}_{tv}) + \frac{1}{2}(\pre{^c}F_t^rD^t_u+v^{rw}_{tv}D^{tv}_{uw}),\\ +\end{aligned} +\end{equation} + +\begin{equation} + A_r^a=0. +\end{equation} + +Electronic energy $E$ after orbital transformation is calculated with transformed orbitals and active orbital 1- and 2-particle density matrices +\begin{equation} +E=\pre{^c}F_t^uD^t_u+\frac{1}{2}v^{uw}_{tv}D^{tv}_{uw}+E_c, +\end{equation} +with +\begin{equation} + E_c=h^j_j+\pre{^c}F_j^j, +\end{equation} +$E_c$ is the closed shell electronic energy. + +The 4-index integral $v^{uw}_{tv}$ is calculated as the density fitted integrals, as mentioned in previous chapter, \begin{equation} \begin{aligned} v^{uw}_{tv} =& v^{uL}_t v^{wL}_v,\\ @@ -410,26 +480,6 @@ \section{Augmented Hessian} \bf{x} \end{pmatrix}. \end{equation} -Here, $\bf{g}$ is calculated from -\begin{equation} - g_r^k = (\frac{\partial E}{\partial R_r^k})_{\bf{R = \bf{0}}} = 2(A_r^k-A_k^r) = 0, -\end{equation} -where $\bf{A}_r^k$ is defined as -\begin{equation} -\begin{aligned} - A_r^i=&2F_r^i,\\ - A_r^u=& \pre{^c}F_r^v D_v^u + v^{tw}_{rv}D^{tv}_{uw},\\ - A_r^a=&0,\\ -\end{aligned} -\end{equation} -with -\begin{equation} - F_r^s = \pre{^c}F_r^s + D^t_u[v^{su}_{rt}-\frac{1}{2}v^{ru}_{ts}], -\end{equation} -the $\bf{F}$ matrix denotes the generalized Fock matrix calculated with density matrices. -Since matrix $\bf{g}$ is asymmetric, $g_{rk}=-g_{kr}$, and we don't need the internal rotation parts of doubly occupied orbitals and virtual orbitals, -we exclude the redundant parts of $\bf{g}$ and $\bf{h}$. - Thus $\bf{g}$ is a combination of only $[\bf{g}_t^j,\bf{g}_a^j,\bf{g}_t^u, \bf{g}_a^u ]$. We search for the value of $\lambda$ with a combination method of linear search and logarithmic bisection search: \begin{equation} @@ -458,33 +508,51 @@ \subsection{First Order Approximation} More specifically, \begin{equation} \begin{aligned} - \pre{^{SCI}}H_{ai}^{bj} =& 4(\delta_i^j F_a^b-\delta_a^b F_i^j),\\ - \pre{^{SCI}}H_{ai}^{bu} =& -2\delta_a^b F_i^vD_v^u,\\ - \pre{^{SCI}}H_{ai}^{uj} =& \delta_i^j(4F_a^u-2F_a^vD_v^u),\\ - \pre{^{SCI}}H_{ti}^{bu} =& 0,\\ - \pre{^{SCI}}H_{ti}^{uj} =& (2D_t^u-4\delta_t^u) F_i^j\\ - &+2\delta_i^j[2F_t^u-(D_{tv}^{uw}-D_t^uD_v^w)F_v^w\\ - &-D_t^vF_v^u-F_t^vD_v^u],\\ - \pre{^{SCI}}H_{ab}^{tu} =&2\delta^a_b (D_{tv}^{uw}-D_t^uD_v^w)F_v^w + 2D_t^uF_a^b. + \red{\pre{^{SCI}}H_{ab}^{ij} =}&\red{ 4(\delta_i^j F_a^b-\delta_a^b F_i^j),}\\ + \red{\pre{^{SCI}}H_{ab}^{iu} =}&\red{ -2\delta_a^b F_i^vD_v^u,} \\ + \red{\pre{^{SCI}}H_{au}^{ij} =}&\red{ \delta_i^j(4F_a^u-2F_a^vD_v^u), }\\ + \red{\pre{^{SCI}}H_{tb}^{iu} =}&\red{ 0,}\\ + \red{\pre{^{SCI}}H_{tu}^{ij} =}&\red{ (2D_t^u-4\delta_t^u) F_i^j+2\delta_i^j[2F_t^u-(D^{tv}_{uw}-D^t_uD^v_w)F_v^w-D_t^vF_v^u-F_t^vD^v_u],}\\ + \red{\pre{^{SCI}}H_{ab}^{tu} =}&\red{ 2\delta^a_b (D^{tv}_{uw}-D^t_uD^v_w)F_v^w + 2D^t_uF_a^b.} \end{aligned} \end{equation} \subsection{Second Order Approximation} In general, the second-order Hessian matrix elements are calculated as \begin{equation} - \pre{^{SO}}H_{rs}^{kl} = (1-\perm{rk})(1-\perm{sl})[2G^{kl}_{rs}-\delta^k_l(A_r^s+A_s^r)], +\begin{aligned} + \pre{^{SO}}H_{rs}^{kl} =& (\frac{\partial E}{\partial x_r^k\partial x_s^l})_{\bf{R = \bf{0}}}\\ + =& \frac{1}{2}\Sop{rs}{kl} <0|[[\hat{H},\hat{E}^k_r-\hat{E}^r_k],\hat{E}^l_s-\hat{E}^s_l]|0>\\ + =& \frac{1}{2}\Sop{rs}{kl} \ASop{rk}{sl} <0|[[\hat{H},\hat{E}^k_r], \hat{E}^l_s]|0>\\ + =& \frac{1}{2}\Sop{rs}{kl} \ASop{rk}{sl} <0|[\hat{E}^l_s,[\hat{E}^k_r, h^{q'}_{p'}\hat{E}^{p'}_{q'} + \frac{1}{2}v^{q's'}_{p'r'}\hat{e}^{p'r'}_{q's'}]]|0>\\ + =& \frac{1}{2}\Sop{rs}{kl} \ASop{rk}{sl} (-h^l_rD^k_s -h^k_sD^l_r + h^{q'}_rD^l_{q'}\delta^k_s + h^k_{p'}D^{p'}_s\delta^l_r\\ + &+\delta^k_sv^{q's'}_{rr'}D^{lr'}_{q's'} + \delta^l_r v^{ks'}_{p'r'}D^{p'r'}_{ss'}-v^{ls'}_{rr'}D^{kr'}_{ss'} - v^{ks'}_{sr'}D^{lr'}_{rs'}\\ + &+v^{q's'}_{rs}D^{kl}_{q's'} + v^{kl}_{p'r'}D^{p'r'}_{rs} - v^{q'l}_{rr'}D^{kr'}_{q's} - v^{ks'}_{p's}D^{p'l}_{rs'})\\ + =& \ASop{rk}{sl} (-h^l_rD^k_s - h^k_sD^l_r -v^{ls'}_{rr'}D^{kr'}_{ss'} - v^{ks'}_{sr'}D^{lr'}_{rs'} +v^{q's'}_{rs}D^{kl}_{q's'} + v^{kl}_{p'r'}D^{p'r'}_{rs} - v^{q'l}_{rr'}D^{kr'}_{q's} - v^{ks'}_{p's}D^{p'l}_{rs'} )\\ + &+ \frac{1}{2} \Sop{rs}{kl} \ASop{rk}{sl} \delta^k_s(h^{q'}_rD^l_{q'} + h^r_{p'}D^{p'}_l +v^{q's'}_{rr'} D^{lr'}_{q's'}+ v^{rs'}_{p'r'}D^{p'r'}_{ls'} ) \\ + =&\red{ \ASop{rk}{sl} (h^s_rD^k_l + h^r_s D^l_k + v^{ss'}_{rr'}D^{kr'}_{ls'} + v^{rs'}_{sr'}D^{lr'}_{ks'} + v^{q's'}_{rs}D^{kl}_{q's'} + v^{rs}_{p'r'}D^{p'r'}_{kl} + v^{q's}_{rr'}D^{kr'}_{q'l}+ v^{rs'}_{p's}D^{p'l}_{ks'}) }\\ + &+ \ASop{rk}{sl}(\delta^k_sA^l_r+\delta^l_rA^k_s)\\ + =& \ASop{rk}{sl} [2G^{kl}_{rs}+ \red{\delta^k_s(A^l_r+A^r_l)}]\\ + =& \ASop{rk}{sl} [2G^{kl}_{rs}-\delta^k_l(A_r^s+A_s^r)],\\ +\end{aligned} \end{equation} matrices $\bf{G}$ are defined as \begin{equation} -\begin{aligned} -G^{ij}_{rs} =& 2[F_r^s\delta_i^j+L^{ij}_{rs}],\\ -G^{tj}_{rs} =& D_t^vL^{vj}_{rs} = G^{jt}_{sr},\\ -G^{tu}_{rs} =& \pre{^c}F_r^sD_t^u + [v^{sw}_{rv}D_{tv}^{uw}+2v^{vw}_{rs}D_{tu}^{vw}],\\ -\end{aligned} + \red{G^{kl}_{rs} = \frac{1}{2} (h^s_rD^k_l + h^r_s D^l_k + v^{ss'}_{rr'}D^{kr'}_{ls'} + v^{rs'}_{sr'}D^{lr'}_{ks'} + v^{q's'}_{rs}D^{kl}_{q's'} + v^{rs}_{p'r'}D^{p'r'}_{kl} + v^{q's}_{rr'}D^{kr'}_{q'l}+ v^{rs'}_{p's}D^{p'l}_{ks'})} +\end{equation} + +\begin{equation} +\red{G^{ij}_{rs} = \delta_i^j(F^r_s+F^s_r)+L^{ij}_{rs} + L^{rs}_{ij},} +\end{equation} +\begin{equation} +\red{G^{tj}_{rs} = \frac{1}{2}(D^t_uL^{uj}_{rs} + D^u_tL^{rs}_{uj}) = G^{jt}_{sr},} +\end{equation} +\begin{equation} +\red{G^{tu}_{rs} = \frac{1}{2}( \pre{^c}F_r^sD_t^u + \pre{^c}F_s^rD_u^t + v^{sw}_{rv}D^{tv}_{uw} + v^{rv}_{sw}D^{uw}_{tv})+v^{vw}_{rs}D^{tu}_{vw} + v_{vw}^{rs}D_{tu}^{vw},} \end{equation} where \begin{equation} - L^{ij}_{rs} = 4v^{ij}_{rs} - v^{ij}_{sr} - v^{sj}_{ri}. + L^{pq}_{rs} = 2v^{pq}_{rs} +2^{ps}_{rq} - v^{sp}_{rq} - v^{qp}_{rs}. \end{equation} \subsection{Combined Second-Order and Super-CI Hessian Approximation} From c528a1c9a28e22d0a3ba638e9ab09376f4b1c0ff Mon Sep 17 00:00:00 2001 From: Fangcheng Wu Date: Fri, 21 Jun 2024 15:25:20 +0200 Subject: [PATCH 22/44] CHANGELOG.md updated --- CHANGELOG.md | 5 +++-- docs/equations/equations.pdf | Bin 354903 -> 354903 bytes 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 0d83225..80f01a8 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -6,9 +6,12 @@ ### Changed +* Save the memory using in Hessian matrix caclulation in dfmcscf function. + ### Added * Export of molden files (`@export_molden`). At the moment the orbital energies and occupations are not exported. +* Add dfmcscf part in documentation ### Fixed @@ -24,13 +27,11 @@ * use SVD in DIIS. * increase number of iterations in 2D-CCSD IAS test. * interface to `libcint_jll` has been implemented. The basis set library is added (in Molpro format), and basis sets are parsed to a `BasisSet` object. `GaussianBasis.jl` dependency is removed. -* Save the memory using in Hessian matrix caclulation in dfmcscf function. ### Added * Expand README * `amdmkl()` function to speed up MKL on AMD machines. -* Add dfmcscf part in documentation * CROP-DIIS option (JCTC 11, 1518 (2015)) which is less sensitive to the DIIS dimension. To activate, set `diis` option `crop=true`, the DIIS dimension can be changed using `maxcrop` (default is 3). * An option `print_init` is added to the `@print_input` macro (default is `false`). If set to `true`, the `ElemCo.jl` info is printed again (useful if the output is redirected in julia to a file). * A simple DMRG routine is added based on `ITensors` (adapted from `ITensorChemistry.jl`). diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf index 97931560b80b028af260f0419540bf205db435f8..bdcc8b74ea3a48783a2d01e7bd0a22b82bae3b05 100644 GIT binary patch delta 116 zcmcb9MfCa=(S{br7N!>F7M3ln)$y#RM#jd*(;MPhm^qr5Ss2(U*bq{(y*!!q0UH3isUMC2 delta 116 zcmcb9MfCa=(S{br7N!>F7M3ln)$yz*CYFYl(;MPh Date: Sun, 23 Jun 2024 09:01:58 +0200 Subject: [PATCH 23/44] Make FDump type stable as FDump{N} (with N=3 or 4) --- CHANGELOG.md | 8 +- src/ElemCo.jl | 2 +- src/bohf.jl | 2 +- src/cc.jl | 3 +- src/cc_triples.jl | 6 +- src/ccdriver.jl | 2 +- src/dfdump.jl | 14 +- src/dmrg.jl | 7 +- src/dump.jl | 477 +++++++++++++++++++++++---------------------- src/dumptools.jl | 2 +- src/ecinfos.jl | 4 +- src/fockfactory.jl | 2 +- src/qmtensors.jl | 3 + src/tensortools.jl | 2 +- src/utensors.jl | 113 +++++++++++ src/utils.jl | 10 +- 16 files changed, 396 insertions(+), 261 deletions(-) create mode 100644 src/utensors.jl diff --git a/CHANGELOG.md b/CHANGELOG.md index 8126307..a6c8c39 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -5,11 +5,15 @@ ### Breaking * `DIIS.perform` has been changed to `DIIS.perform!` in order to allow to read the vectors and residuals as `Vector{}`. -* the signature of `newmmap` function has changed (the type specification is now the last argument and defaults to `Float64`. +* The signature of `newmmap` function has changed (the type specification is now the last argument and defaults to `Float64`. +* The `FciDump` module has been renamed to `FciDumps`. +* The `FDump` type has been changed to `FDump{N}` with N=3 (for triangular storage of 2-electron integrals) or 4. The logical variable `triang` has been removed (there is a function `is_triang(::FDump)` now). Aliases `TFDump = FDump{3}` and `QFDump = FDump{4}` have been introduced. +* The triangular functions have been moved to a separate file `utensors.jl`, part of the `QMTensors` module. `uppertriangular` function has been renamed to `uppertriangular_index`. ### Changed -* `dfdump` stores the MO integrals internally in npy files. +* `dfdump` stores the MO integrals internally in mmaped files. +* The header of the `FDump` is now stored in a type-stable structure `FDumpHeader`. ### Added diff --git a/src/ElemCo.jl b/src/ElemCo.jl index 78d7c3f..49a9555 100644 --- a/src/ElemCo.jl +++ b/src/ElemCo.jl @@ -66,7 +66,7 @@ using .CCTools using .CoupledCluster using .CCDriver using .DFCoupledCluster -using .FciDump +using .FciDumps using .DumpTools using .OrbTools using .Elements diff --git a/src/bohf.jl b/src/bohf.jl index 278d0a0..5e65d4e 100644 --- a/src/bohf.jl +++ b/src/bohf.jl @@ -8,7 +8,7 @@ using ..ElemCo.Constants using ..ElemCo.ECInfos using ..ElemCo.QMTensors using ..ElemCo.TensorTools -using ..ElemCo.FciDump +using ..ElemCo.FciDumps using ..ElemCo.OrbTools using ..ElemCo.FockFactory using ..ElemCo.DIIS diff --git a/src/cc.jl b/src/cc.jl index a184b45..13c7e01 100644 --- a/src/cc.jl +++ b/src/cc.jl @@ -62,8 +62,9 @@ using Printf using ..ElemCo.Utils using ..ElemCo.ECInfos using ..ElemCo.ECMethods +using ..ElemCo.QMTensors using ..ElemCo.TensorTools -using ..ElemCo.FciDump +using ..ElemCo.FciDumps using ..ElemCo.DIIS using ..ElemCo.DecompTools using ..ElemCo.DFCoupledCluster diff --git a/src/cc_triples.jl b/src/cc_triples.jl index 13b5d58..716ff7a 100644 --- a/src/cc_triples.jl +++ b/src/cc_triples.jl @@ -56,7 +56,7 @@ function calc_pertT_closed_shell(EC::ECInfo; save_t3=false) IntX = zeros(nvir,nocc) IntY = zeros(nvir,nocc) if save_t3 - t3file, T3 = newmmap(EC,"T_vvvooo",(nvir,nvir,nvir,uppertriangular(nocc,nocc,nocc))) + t3file, T3 = newmmap(EC,"T_vvvooo",(nvir,nvir,nvir,uppertriangular_index(nocc,nocc,nocc))) end for k = 1:nocc for j = 1:k @@ -102,7 +102,7 @@ function calc_pertT_closed_shell(EC::ECInfo; save_t3=false) end ϵoijk = ϵo[i] + ϵo[j] + ϵo[k] if save_t3 - ijk = uppertriangular(i,j,k) + ijk = uppertriangular_index(i,j,k) T3[:,:,:,ijk] = Kijk for abc ∈ CartesianIndices(Kijk) a,b,c = Tuple(abc) @@ -882,4 +882,4 @@ function calc_ΛpertT_mixedspin(EC::ECInfo, T2, T2mix, U1, U2, U1os, U2mix, spin @tensoropt En3 += 0.5 * (fOV[I,A] * IntYos[A,I]) En3 += Enb3 return (ET3=En3, ET3b=Enb3) -end \ No newline at end of file +end diff --git a/src/ccdriver.jl b/src/ccdriver.jl index 8128d4c..288385a 100644 --- a/src/ccdriver.jl +++ b/src/ccdriver.jl @@ -16,7 +16,7 @@ using ..ElemCo.CCTools using ..ElemCo.CoupledCluster using ..ElemCo.DMRG using ..ElemCo.DFCoupledCluster -using ..ElemCo.FciDump +using ..ElemCo.FciDumps using ..ElemCo.OrbTools export ccdriver, dfccdriver diff --git a/src/dfdump.jl b/src/dfdump.jl index dc107eb..8d97cbc 100644 --- a/src/dfdump.jl +++ b/src/dfdump.jl @@ -9,7 +9,7 @@ using ..ElemCo.Integrals using ..ElemCo.OrbTools using ..ElemCo.MSystem using ..ElemCo.FockFactory -using ..ElemCo.FciDump +using ..ElemCo.FciDumps using ..ElemCo.TensorTools using ..ElemCo.DFTools using ..ElemCo.Utils @@ -17,7 +17,7 @@ using ..ElemCo.Utils export dfdump """ - generate_integrals(EC::ECInfo, fdump::FDump, cMO::Matrix, full_spaces) + generate_integrals(EC::ECInfo, fdump::TFDump, cMO::Matrix, full_spaces) Generate `int2`, `int1` and `int0` integrals for fcidump using density fitting. @@ -25,7 +25,7 @@ export dfdump used for `int1` and `int0` integrals. `full_spaces` is a dictionary with spaces without frozen orbitals. """ -function generate_integrals(EC::ECInfo, fdump::FDump, cMO::Matrix, full_spaces) +function generate_integrals(EC::ECInfo, fdump::TFDump, cMO::Matrix, full_spaces) @assert !fdump.uhf "Use generate_integrals(EC, fdump, cMO::SpinMatrix, full_spaces) for UHF" bao = generate_basis(EC, "ao") bfit = generate_basis(EC, "mpfit") @@ -38,7 +38,6 @@ function generate_integrals(EC::ECInfo, fdump::FDump, cMO::Matrix, full_spaces) PQ = nothing μνP = eri_2e3idx(bao, bfit) cMOval = cMO[:,wocore] - @assert fdump.triang # store only upper triangle nao = size(cMO, 1) norbs = length(wocore) println("norbs: ", norbs) @@ -112,7 +111,7 @@ function generate_integrals(EC::ECInfo, fdump::FDump, cMO::Matrix, full_spaces) end """ - generate_integrals(EC::ECInfo, fdump::FDump, cMO::SpinMatrix, full_spaces) + generate_integrals(EC::ECInfo, fdump::TFDump, cMO::SpinMatrix, full_spaces) Generate `int2aa`, `int2bb`, `int2ab`, `int1a`, `int1b` and `int0` integrals for fcidump using density fitting. @@ -120,7 +119,7 @@ end used for `int1` and `int0` integrals. `full_spaces` is a dictionary with spaces without frozen orbitals. """ -function generate_integrals(EC::ECInfo, fdump::FDump, cMO::SpinMatrix, full_spaces) +function generate_integrals(EC::ECInfo, fdump::TFDump, cMO::SpinMatrix, full_spaces) @assert fdump.uhf "Use generate_integrals(EC, fdump, cMO, full_spaces) for RHF" @assert size(cMO.α) == size(cMO.β) "cMO.α and cMO.β must have the same size" bao = generate_basis(EC, "ao") @@ -136,7 +135,6 @@ function generate_integrals(EC::ECInfo, fdump::FDump, cMO::SpinMatrix, full_spac μνP = eri_2e3idx(bao, bfit) cMOaval = cMO[1][:,wocore] cMObval = cMO[2][:,wocore] - @assert fdump.triang # store only upper triangle for same-spin integrals nao = size(cMO, 1) norbs = length(wocore) println("norbs: ", norbs) @@ -268,7 +266,7 @@ function dfdump(EC::ECInfo) norbs -= ncore_orbs + nfrozvirt ms2 = EC.options.wf.ms2 ms2 = (ms2 < 0) ? mod(nelec,2) : ms2 - fdump = FDump(norbs, nelec; ms2=ms2, uhf=!is_restricted(cMO)) + fdump = TFDump(norbs, nelec; ms2=ms2, uhf=!is_restricted(cMO)) if fdump.uhf generate_integrals(EC, fdump, cMO[:,1:end-nfrozvirt], space_save) else diff --git a/src/dmrg.jl b/src/dmrg.jl index 0cb8e59..a1f325e 100644 --- a/src/dmrg.jl +++ b/src/dmrg.jl @@ -9,8 +9,9 @@ using ITensors using Printf using ..ElemCo.Utils using ..ElemCo.ECInfos +using ..ElemCo.QMTensors using ..ElemCo.TensorTools -using ..ElemCo.FciDump +using ..ElemCo.FciDumps export calc_dmrg @@ -47,7 +48,7 @@ function gen_hamiltonian(EC::ECInfo, atol=1e-15) else # last two indices of integrals are stored as upper triangular for s in 1:norb, r in 1:s, q in 1:norb, p in 1:norb - rs = uppertriangular(r, s) + rs = uppertriangular_index(r, s) if norm(int2[p, q, rs]) > atol add!(ham, 0.5*int2[p, q, rs], "c†↑", p, "c†↑", q, "c↑", s, "c↑", r) add!(ham, 0.5*int2[p, q, rs], "c†↓", p, "c†↓", q, "c↓", s, "c↓", r) @@ -112,4 +113,4 @@ function calc_dmrg(EC::ECInfo) return (; E=E-Eref, Expect=E2-Eref) end -end # module DMRG \ No newline at end of file +end # module DMRG diff --git a/src/dump.jl b/src/dump.jl index f791688..56151ae 100644 --- a/src/dump.jl +++ b/src/dump.jl @@ -4,7 +4,7 @@ Read and write fcidump format integrals. Individual arrays of integrals can also be in *.npy format """ -module FciDump +module FciDumps # using LinearAlgebra # using NPZ @@ -12,9 +12,11 @@ using TensorOperations using DocStringExtensions using Printf using ..ElemCo.MNPY +using ..ElemCo.QMTensors -export FDump, fd_exists, read_fcidump, write_fcidump, transform_fcidump -export headvar, headvars, integ1, integ2, uppertriangular, uppertriangular_range +export FDump, TFDump, QFDump +export fd_exists, read_fcidump, write_fcidump, transform_fcidump +export headvar, headvars, integ1, integ2, triang export reorder_orbs_int2, modify_header! export int1_npy_filename, int2_npy_filename @@ -94,61 +96,70 @@ end """ - FDump + FDump{N} Molecular integrals The 2-e integrals are stored in the physicists' notation: `int2[pqrs]` ``= =v_{pq}^{rs}`` - and for `triang` the last two indices are stored as a single upper triangular index (r <= s) + and for `N=3` the last two indices are stored as a single uppertriangular index (r <= s) $(TYPEDFIELDS) """ -Base.@kwdef mutable struct FDump +Base.@kwdef mutable struct FDump{N} """ 2-e⁻ integrals for restricted orbitals fcidump. """ - int2::Array{Float64} = [] + int2::Array{Float64,N} = zeros(fill(0,N)...) """ αα 2-e⁻ integrals for unrestricted orbitals fcidump. """ - int2aa::Array{Float64} = [] + int2aa::Array{Float64,N} = zeros(fill(0,N)...) """ ββ 2-e⁻ integrals for unrestricted orbitals fcidump. """ - int2bb::Array{Float64} = [] + int2bb::Array{Float64,N} = zeros(fill(0,N)...) """ αβ 2-e⁻ integrals for unrestricted orbitals fcidump. """ - int2ab::Array{Float64} = [] + int2ab::Array{Float64,4} = zeros(0,0,0,0) """ 1-e⁻ integrals for restricted orbitals fcidump. """ - int1::Array{Float64} = [] + int1::Matrix{Float64} = zeros(0,0) """ α 1-e⁻ integrals for unrestricted orbitals fcidump. """ - int1a::Array{Float64} = [] + int1a::Matrix{Float64} = zeros(0,0) """ β 1-e⁻ integrals for unrestricted orbitals fcidump. """ - int1b::Array{Float64} = [] + int1b::Matrix{Float64} = zeros(0,0) """ core energy """ int0::Float64 = 0.0 """ header of fcidump file, a dictionary of arrays. """ head::FDumpHeader = FDumpHeader() - """`⟨true⟩` use an upper triangular index for last two indices of 2e⁻ integrals.""" - triang::Bool = true """`⟨false⟩` a convinience variable, has to coincide with `head["IUHF"][1] > 0`. """ uhf::Bool = false end +TFDump = FDump{3} +QFDump = FDump{4} + +""" + is_triang(fd::FDump) + + If true: an uppertriangular index for last two indices of 2e⁻ integrals is used. +""" +is_triang(fd::FDump{3}) = true +is_triang(fd::FDump{4}) = false + """ - FDump(int2::Array{Float64}, int1::Array{Float64}, int0::Float64, head::FDumpHeader) + FDump(int2::Array{Float64,N}, int1::Matrix{Float64}, int0::Float64, head::FDumpHeader) where N Spin-free fcidump """ -FDump(int2::Array{Float64}, int1::Array{Float64}, int0::Float64, head::FDumpHeader) = FDump(int2,[],[],[],int1,[],[],int0,head) +FDump(int2::Array{Float64,N}, int1::Matrix{Float64}, int0::Float64, head::FDumpHeader) where N = FDump(; int2, int1, int0, head) """ - FDump(int2aa::Array{Float64}, int2bb::Array{Float64}, int2ab::Array{Float64}, int1::Array{Float64}, int0::Float64, head::FDumpHeader) + FDump(int2aa::Array{Float64,N}, int2bb::Array{Float64,N}, int2ab::Array{Float64,4}, int1a::Matrix{Float64}, int1b::Matrix{Float64}, int0::Float64, head::FDumpHeader) where N Spin-polarized fcidump """ -FDump(int2aa::Array{Float64}, int2bb::Array{Float64}, int2ab::Array{Float64}, int1a::Array{Float64}, int1b::Array{Float64}, int0::Float64, head::FDumpHeader) = FDump([],int2aa,int2bb,int2ab,[],int1a,int1b,int0,head) +FDump(int2aa::Array{Float64,N}, int2bb::Array{Float64,N}, int2ab::Array{Float64,4}, int1a::Matrix{Float64}, int1b::Matrix{Float64}, int0::Float64, head::FDumpHeader) where N = FDump(; int2aa, int2bb, int2ab, int1a, int1b, int0, head) """ - FDump(norb,nelec;ms2=0,isym=1,orbsym=[],uhf=false,simtra=false,triang=true) + FDump{N}(norb, nelec; ms2=0, isym=1, orbsym=[], uhf=false, simtra=false) Create a new FDump object """ -function FDump(norb::Int, nelec::Int; ms2::Int=0, isym::Int=1, orbsym::Vector{Int}=Int[], - uhf=false, simtra=false, triang=true) - fd = FDump() +function FDump{N}(norb::Int, nelec::Int; ms2::Int=0, isym::Int=1, orbsym::Vector{Int}=Int[], + uhf=false, simtra=false) where N + fd = FDump{N}() fd.head["NORB"] = [norb] fd.head["NELEC"] = [nelec] fd.head["MS2"] = [ms2] @@ -160,7 +171,6 @@ function FDump(norb::Int, nelec::Int; ms2::Int=0, isym::Int=1, orbsym::Vector{In end fd.head["IUHF"] = uhf ? [1] : [0] fd.head["ST"] = simtra ? [1] : [0] - fd.triang = triang fd.uhf = uhf return fd end @@ -195,6 +205,48 @@ function fd_exists(fd::FDump) return !isempty(fd.head) end +""" + set_zero!(fd::FDump, norb::Int=0) + + Set all integrals to zero. + + If `norb` is not provided, the integrals are set to zero with the same dimensions as before. +""" +function set_zero!(fd::FDump, norb::Int=0) + fd.int0 = 0.0 + if norb <= 0 + if fd.uhf + fill!(fd.int1a, 0.0) + fill!(fd.int1b, 0.0) + fill!(fd.int2aa, 0.0) + fill!(fd.int2bb, 0.0) + fill!(fd.int2ab, 0.0) + else + fill!(fd.int1, 0.0) + fill!(fd.int2, 0.0) + end + else + if fd.uhf + fd.int1a = zeros(norb,norb) + fd.int1b = zeros(norb,norb) + fd.int2aa = get_int2_zeros(fd.int2aa, norb) + fd.int2bb = get_int2_zeros(fd.int2bb, norb) + fd.int2ab = get_int2_zeros(fd.int2ab, norb) + else + fd.int1 = zeros(norb,norb) + fd.int2 = get_int2_zeros(fd.int2, norb) + end + end +end + +function get_int2_zeros(int2::Array{Float64,3}, norb) + return zeros(norb,norb,(norb+1)*norb÷2) +end + +function get_int2_zeros(int2::Array{Float64,4}, norb) + return zeros(norb,norb,norb,norb) +end + """ integ1(fd::FDump, spincase::Symbol=:α) @@ -230,13 +282,13 @@ function integ2(fd::FDump, spincase::Symbol=:α) end """ - read_fcidump(fcidump::String) + read_fcidump(fcidump::String, ::Val{N}) Read ascii file (possibly with integrals in npy files). -""" -function read_fcidump(fcidump::String) +""" +function read_fcidump(fcidump::String, ::Val{N}) where N fdf = open(fcidump) - fd = FDump() + fd = FDump{N}() fd.head = read_header(fdf) fd.uhf = (headvar(fd, "IUHF", Int) > 0) simtra = (headvar(fd, "ST", Int) > 0) @@ -245,16 +297,23 @@ function read_fcidump(fcidump::String) end if isnothing(headvar(fd, "NPY2", String)) && isnothing(headvar(fd, "NPY2AA", String)) # read integrals from fcidump file - read_integrals!(fd,fdf) + read_integrals!(fd, fdf) close(fdf) else close(fdf) # read integrals from npy files - read_integrals!(fd,dirname(fcidump)) + read_integrals!(fd, dirname(fcidump)) end return fd end +""" + read_fcidump(fcidump::String) + + Read ascii file (possibly with integrals in npy files) to TFDump object. +""" +read_fcidump(fcidump::String) = read_fcidump(fcidump, Val(3)) + """ read_header(fdfile::IOStream) @@ -336,7 +395,6 @@ function read_header(fdfile) return head end - """ read_integrals!(fd::FDump, dir::AbstractString) @@ -361,116 +419,77 @@ function read_integrals!(fd::FDump, dir::AbstractString) fd.int0 = enuc end -""" - uppertriangular(i1, i2) - - Return upper triangular index from two indices i1 <= i2. -""" -function uppertriangular(i1, i2) - return i1+i2*(i2-1)÷2 -end - -""" - 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 - -""" - 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 + set_int2!(int2::Array{Float64,3}, i1, i2, i3, i4, integ, simtra, ab) -""" - 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 - -""" - strict_uppertriangular_range(i2) + Set 2-e integral in `int2` array to `integ` considering permutational symmetries. - Return range for the upper triangular index (i1 <= i2) without diagonal (i1 < i2) for a given i2. + For not `ab`: particle symmetry is assumed. + Integrals are stored in physicists' notation. """ -function strict_uppertriangular_range(i2) - return (i2*(i2-1)÷2+1):(i2*(i2+1)÷2-1) +function set_int2!(int2::Array{Float64,3}, i1, i2, i3, i4, integ, simtra, ab) + @assert !ab + if i2 == i4 + i24 = uppertriangular_index(i2,i4) + int2[i1,i3,i24] = integ + int2[i3,i1,i24] = integ + elseif i2 < i4 + int2[i1,i3,uppertriangular_index(i2,i4)] = integ + else + int2[i3,i1,uppertriangular_index(i4,i2)] = integ + end + if !simtra + if i2 == i3 + i23 = uppertriangular_index(i2,i3) + int2[i1,i4,i23] = integ + int2[i4,i1,i23] = integ + elseif i2 < i3 + int2[i1,i4,uppertriangular_index(i2,i3)] = integ + else + int2[i4,i1,uppertriangular_index(i3,i2)] = integ + end + if i1 == i4 + i14 = uppertriangular_index(i1,i4) + int2[i2,i3,i14] = integ + int2[i3,i2,i14] = integ + elseif i1 < i4 + int2[i2,i3,uppertriangular_index(i1,i4)] = integ + else + int2[i3,i2,uppertriangular_index(i4,i1)] = integ + end + if i1 == i3 + i13 = uppertriangular_index(i1,i3) + int2[i2,i4,i13] = integ + int2[i4,i2,i13] = integ + elseif i1 < i3 + int2[i2,i4,uppertriangular_index(i1,i3)] = integ + else + int2[i4,i2,uppertriangular_index(i3,i1)] = integ + end + end end """ - set_int2!(int2::AbstractArray, i1, i2, i3, i4, integ, triang, simtra, ab) + set_int2!(int2::Array{Float64,4}, i1, i2, i3, i4, integ, 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 - @assert !ab - if i2 == i4 - i24 = uppertriangular(i2,i4) - int2[i1,i3,i24] = integ - int2[i3,i1,i24] = integ - elseif i2 < i4 - int2[i1,i3,uppertriangular(i2,i4)] = integ - else - int2[i3,i1,uppertriangular(i4,i2)] = integ - end - if !simtra - if i2 == i3 - i23 = uppertriangular(i2,i3) - int2[i1,i4,i23] = integ - int2[i4,i1,i23] = integ - elseif i2 < i3 - int2[i1,i4,uppertriangular(i2,i3)] = integ - else - int2[i4,i1,uppertriangular(i3,i2)] = integ - end - if i1 == i4 - i14 = uppertriangular(i1,i4) - int2[i2,i3,i14] = integ - int2[i3,i2,i14] = integ - elseif i1 < i4 - int2[i2,i3,uppertriangular(i1,i4)] = integ - else - int2[i3,i2,uppertriangular(i4,i1)] = integ - end - if i1 == i3 - i13 = uppertriangular(i1,i3) - int2[i2,i4,i13] = integ - int2[i4,i2,i13] = integ - elseif i1 < i3 - int2[i2,i4,uppertriangular(i1,i3)] = integ - else - int2[i4,i2,uppertriangular(i3,i1)] = integ - end - end - else - int2[i1,i3,i2,i4] = integ +""" +function set_int2!(int2::Array{Float64,4}, i1, i2, i3, i4, integ, simtra, ab) + int2[i1,i3,i2,i4] = integ + if !ab + int2[i3,i1,i4,i2] = integ + end + if !simtra + int2[i1,i4,i2,i3] = integ + int2[i2,i3,i1,i4] = integ + int2[i2,i4,i1,i3] = integ if !ab - int2[i3,i1,i4,i2] = integ - end - if !simtra - int2[i1,i4,i2,i3] = integ - int2[i2,i3,i1,i4] = integ - int2[i2,i4,i1,i3] = integ - if !ab - int2[i4,i1,i3,i2] = integ - int2[i3,i2,i4,i1] = integ - int2[i4,i2,i3,i1] = integ - end + int2[i4,i1,i3,i2] = integ + int2[i3,i2,i4,i1] = integ + int2[i4,i2,i3,i1] = integ end end end @@ -483,11 +502,11 @@ function set_int1!(int1, i1, i2, integ, simtra) end """ - read_integrals!(fd::FDump, fdfile::IOStream) + read_integrals!(fd::FDump{N}, fdfile::IOStream) Read integrals from fcidump file """ -function read_integrals!(fd::FDump, fdfile::IOStream) +function read_integrals!(fd::FDump{N}, fdfile::IOStream) where N norb = headvar(fd, "NORB", Int) if isnothing(norb) error("NORB option not found in fcidump") @@ -497,38 +516,16 @@ function read_integrals!(fd::FDump, fdfile::IOStream) error("ST option not found in fcidump") end simtra = (st > 0) + set_zero!(fd, norb) if fd.uhf print("UHF") - int1a = zeros(norb,norb) - int1b = zeros(norb,norb) - if fd.triang - int2aa = zeros(norb,norb,(norb+1)*norb÷2) - int2bb = zeros(norb,norb,(norb+1)*norb÷2) - else - int2aa = zeros(norb,norb,norb,norb) - int2bb = zeros(norb,norb,norb,norb) - end - int2ab = zeros(norb,norb,norb,norb) - fd.int0 = read_integrals!(int1a, int1b, int2aa, int2bb, int2ab, norb, fdfile, fd.triang, simtra) - fd.int1a = int1a - fd.int1b = int1b - fd.int2aa = int2aa - fd.int2bb = int2bb - fd.int2ab = int2ab + fd.int0 = read_integrals!(fd.int1a, fd.int1b, fd.int2aa, fd.int2bb, fd.int2ab, norb, fdfile, simtra) else - int1 = zeros(norb,norb) - if fd.triang - int2 = zeros(norb,norb,(norb+1)*norb÷2) - else - int2 = zeros(norb,norb,norb,norb) - end - fd.int0 = read_integrals!(int1, int2, norb, fdfile, fd.triang, simtra) - fd.int1 = int1 - fd.int2 = int2 + fd.int0 = read_integrals!(fd.int1, fd.int2, norb, fdfile, simtra) end end -function read_integrals!(int1, int2, norb, fdfile, triang, simtra) +function read_integrals!(int1, int2, norb, fdfile, simtra) int0 = 0.0 for linestr in eachline(fdfile) line = split(linestr) @@ -546,7 +543,7 @@ function read_integrals!(int1, int2, norb, fdfile, triang, simtra) error("Index larger than norb: "*linestr) end if i4 > 0 - set_int2!(int2, i1, i2, i3, i4, integ, triang, simtra, false) + set_int2!(int2, i1, i2, i3, i4, integ, simtra, false) elseif i2 > 0 set_int1!(int1, i1, i2, integ, simtra) elseif i1 <= 0 @@ -556,7 +553,7 @@ function read_integrals!(int1, int2, norb, fdfile, triang, simtra) return int0 end -function read_integrals!(int1a, int1b, int2aa, int2bb, int2ab, norb, fdfile, triang, simtra) +function read_integrals!(int1a, int1b, int2aa, int2bb, int2ab, norb, fdfile, simtra) int0 = 0.0 spincase = 0 # aa, bb, ab, a, b for linestr in eachline(fdfile) @@ -576,11 +573,11 @@ function read_integrals!(int1a, int1b, int2aa, int2bb, int2ab, norb, fdfile, tri end if i4 > 0 if spincase == 0 - set_int2!(int2aa, i1, i2, i3, i4, integ, triang, simtra, false) + set_int2!(int2aa, i1, i2, i3, i4, integ, simtra, false) elseif spincase == 1 - set_int2!(int2bb, i1, i2, i3, i4, integ, triang, simtra, false) + set_int2!(int2bb, i1, i2, i3, i4, integ, simtra, false) elseif spincase == 2 - set_int2!(int2ab, i1, i2, i3, i4, integ, false, simtra, true) + set_int2!(int2ab, i1, i2, i3, i4, integ, simtra, true) else error("Unexpected 2-el integrals for spin-case "*string(spincase)) end @@ -751,12 +748,12 @@ function write_integrals(fd::FDump, fdf, tol) end simtra::Bool = (st > 0) if !fd.uhf - write_integrals2(fd.int2, fdf, tol, fd.triang, simtra) + write_integrals2(fd.int2, fdf, tol, simtra) write_integrals1(fd.int1, fdf, tol, simtra) else - write_integrals2(fd.int2aa, fdf, tol, fd.triang, simtra) + write_integrals2(fd.int2aa, fdf, tol, simtra) print_int_value(fdf,0.0,0,0,0,0) - write_integrals2(fd.int2bb, fdf, tol, fd.triang, simtra) + write_integrals2(fd.int2bb, fdf, tol, 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) @@ -769,21 +766,23 @@ function write_integrals(fd::FDump, fdf, tol) end """ - write_integrals2(int2, fdf, tol, triang, simtra) + write_integrals2(int2::Array{Float64,3}, fdf, tol, simtra) Write 2-e integrals to fdf file. """ -function write_integrals2(int2, fdf, tol, triang, simtra) +function write_integrals2(int2::Array{Float64,3}, fdf, tol, simtra) write_integrals2_ = simtra ? write_integrals2_simtra : write_integrals2_normal - if triang - inds = (p,q,r,s) -> CartesianIndex(p,q,uppertriangular(r,s)) - indslow = (p,q,r,s) -> CartesianIndex(q,p,uppertriangular(s,r)) - write_integrals2_(int2, inds, indslow, fdf, tol) - else - inds = (p,q,r,s) -> CartesianIndex(p,q,r,s) - write_integrals2_(int2, inds, inds, fdf, tol) - end + inds = (p,q,r,s) -> CartesianIndex(p,q,uppertriangular_index(r,s)) + indslow = (p,q,r,s) -> CartesianIndex(q,p,uppertriangular_index(s,r)) + write_integrals2_(int2, inds, indslow, fdf, tol) end + +function write_integrals2(int2::Array{Float64,4}, fdf, tol, simtra) + write_integrals2_ = simtra ? write_integrals2_simtra : write_integrals2_normal + inds = (p,q,r,s) -> CartesianIndex(p,q,r,s) + write_integrals2_(int2, inds, inds, fdf, tol) +end + function write_integrals2_simtra(int2, inds, indslow, fdf, tol) norb = size(int2,1) for p = 1:norb @@ -916,87 +915,104 @@ function transform_fcidump(fd::FDump, Tl::AbstractArray, Tr::AbstractArray) @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.int2aa = transform_int2(fd.int2aa, Tl[1], Tl[1], Tr[1], Tr[1]) + fd.int2bb = transform_int2(fd.int2bb, Tl[2], Tl[2], Tr[2], Tr[2]) + fd.int2ab = transform_int2_Q(fd.int2ab, Tl[1], Tl[2], Tr[1], Tr[2]) 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.int2aa = transform_int2(fd.int2, Tl[1], Tl[1], Tr[1], Tr[1]) + fd.int2bb = transform_int2(fd.int2, Tl[2], Tl[2], Tr[2], Tr[2]) + fd.int2ab = transform_int2_Q(fd.int2, Tl[1], Tl[2], Tr[1], Tr[2]) 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.int2 = zeros(fill(0,ndims(fd.int2))...) + fd.int1 = zeros(0,0) fd.head["IUHF"] = [1] fd.uhf = true else - fd.int2 = transform_int2(fd.int2, Tl, Tl, Tr, Tr, fd.triang, fd.triang) + fd.int2 = transform_int2(fd.int2, Tl, Tl, Tr, Tr) fd.int1 = transform_int1(fd.int1, Tl, Tr) end end """ - transform_int2(int2::AbstractArray, Tl::AbstractArray, Tl2::AbstractArray, - Tr::AbstractArray, Tr2::AbstractArray, triang_in, triang_out) + transform_int2(int2::Array{Float64,3}, Tl::AbstractArray, Tl2::AbstractArray, + Tr::AbstractArray, Tr2::AbstractArray) Transform 2-e integrals to new basis using `Tl`/`Tl2` and `Tr`/`Tr2` transformation matrices. ``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. + The last two indices are stored as a single uppertriangular index. """ -function transform_int2(int2::AbstractArray, Tl::AbstractArray, Tl2::AbstractArray, - Tr::AbstractArray, Tr2::AbstractArray, triang_in, triang_out) +function transform_int2(int2::Array{Float64,3}, Tl::AbstractArray, Tl2::AbstractArray, + Tr::AbstractArray, Tr2::AbstractArray) 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 - 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 + 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 - 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 - 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] + # contribution from the diagonal + ss = uppertriangular_index(s, 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 + return int2t +end +function transform_int2(int2::Array{Float64,4}, Tl::AbstractArray, Tl2::AbstractArray, + Tr::AbstractArray, Tr2::AbstractArray) + return transform_int2_Q(int2, Tl, Tl2, Tr, Tr2) +end +""" + transform_int2_Q(int2::Array{Float64,3}, Tl::AbstractArray, Tl2::AbstractArray, + Tr::AbstractArray, Tr2::AbstractArray) + + Transform 2-e integrals to new basis using `Tl`/`Tl2` and `Tr`/`Tr2` transformation matrices. + + ``v_{pq}^{rs} = v_{p'q'}^{r's'}``* `Tl`[p',p] * `Tl2`[q',q] * `Tr`[r',r] * `Tr2`[s',s] - @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] + The result is a full 4-index tensor. +""" +function transform_int2_Q(int2::Array{Float64,3}, Tl::AbstractArray, Tl2::AbstractArray, + Tr::AbstractArray, Tr2::AbstractArray) + norb = size(int2,1) + 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 - 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] + # contribution from the diagonal + ss = uppertriangular_index(s, 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 return int2t end +function transform_int2_Q(int2::Array{Float64,4}, Tl::AbstractArray, Tl2::AbstractArray, + Tr::AbstractArray, Tr2::AbstractArray) + @tensoropt int2t[p,q,r,s] := int2[p',q',r',s']*Tl[p',p]*Tl2[q',q]*Tr[r',r]*Tr2[s',s] + return int2t +end """ transform_int1(int1::AbstractArray, Tl::AbstractArray, Tr::AbstractArray) @@ -1038,14 +1054,13 @@ function reorder_orbs_int2(int2::AbstractArray, orbs) ro = orbs[r] so = orbs[s] if ro <= so - int2t[:,:,uppertriangular(r,s)] = int2[orbs,orbs,uppertriangular(ro, so)] + int2t[:,:,uppertriangular_index(r,s)] = int2[orbs,orbs,uppertriangular_index(ro, so)] else - int2t[:,:,uppertriangular(r,s)] = permutedims(int2[orbs,orbs,uppertriangular(so, ro)], [2,1]) + int2t[:,:,uppertriangular_index(r,s)] = permutedims(int2[orbs,orbs,uppertriangular_index(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 diff --git a/src/dumptools.jl b/src/dumptools.jl index b064b22..3cde750 100644 --- a/src/dumptools.jl +++ b/src/dumptools.jl @@ -6,7 +6,7 @@ module DumpTools using LinearAlgebra -using ..ElemCo.FciDump +using ..ElemCo.FciDumps using ..ElemCo.ECInfos using ..ElemCo.FockFactory diff --git a/src/ecinfos.jl b/src/ecinfos.jl index f7a3b1e..c3f5da5 100644 --- a/src/ecinfos.jl +++ b/src/ecinfos.jl @@ -4,7 +4,7 @@ using AtomsBase using DocStringExtensions using ..ElemCo.AbstractEC using ..ElemCo.Utils -using ..ElemCo.FciDump +using ..ElemCo.FciDumps using ..ElemCo.MSystem using ..ElemCo.BasisSets @@ -40,7 +40,7 @@ Base.@kwdef mutable struct ECInfo <: AbstractECInfo """ molecular system. """ system::FlexibleSystem = FlexibleSystem(Atom[], infinite_box(3), fill(DirichletZero(), 3)) """ fcidump. """ - fd::FDump = FDump() + fd::TFDump = TFDump() """ information about (temporary) files. The naming convention is: `prefix`_ + `name` (+extension `EC.ext` added automatically). `prefix` can be: diff --git a/src/fockfactory.jl b/src/fockfactory.jl index 0dd07c0..ca63cb9 100644 --- a/src/fockfactory.jl +++ b/src/fockfactory.jl @@ -12,7 +12,7 @@ using ..ElemCo.ECInfos using ..ElemCo.QMTensors using ..ElemCo.TensorTools using ..ElemCo.Wavefunctions -using ..ElemCo.FciDump +using ..ElemCo.FciDumps using ..ElemCo.Integrals using ..ElemCo.OrbTools diff --git a/src/qmtensors.jl b/src/qmtensors.jl index a1041c3..b85f4f4 100644 --- a/src/qmtensors.jl +++ b/src/qmtensors.jl @@ -6,7 +6,10 @@ This module provides definitions for useful quantum-mechanical tensors. module QMTensors # from spinmatrix export SpinMatrix, FSpinMatrix, CSpinMatrix, is_restricted, unrestrict!, restrict! +# uppertriangular functions from utensors +export lentri_from_norb, norb_from_lentri, uppertriangular_index, uppertriangular_range, strict_uppertriangular_range include("spinmatrix.jl") +include("utensors.jl") end #module \ No newline at end of file diff --git a/src/tensortools.jl b/src/tensortools.jl index c4eb252..eda1fec 100644 --- a/src/tensortools.jl +++ b/src/tensortools.jl @@ -4,7 +4,7 @@ module TensorTools using LinearAlgebra using ..ElemCo.ECInfos -using ..ElemCo.FciDump +using ..ElemCo.FciDumps using ..ElemCo.MIO export save!, load, load_all, mmap, newmmap, closemmap, flushmmap diff --git a/src/utensors.jl b/src/utensors.jl new file mode 100644 index 0000000..10240f1 --- /dev/null +++ b/src/utensors.jl @@ -0,0 +1,113 @@ +# Functions for upper triangular tensors stored as [p,q,...,tri] arrays + + +""" + lentri_from_norb(n) + + Return the length of the upper triangular part of a tensor of dimension n×n. +""" +lentri_from_norb(n) = n*(n+1)÷2 + +""" + lentri_from_norb(n, N) + + Return the length of the upper triangular part of a tensor of dimension n^N. +""" +lentri_from_norb(n, N) = prod(n:n+N-1)÷factorial(N) + +""" + norb_from_lentri(tri2) + + Return the number of orbitals from the length of triangular index `tri` (for dimension n×n). +""" +norb_from_lentri(tri2) = Int(sqrt(8*tri2+1)-1)÷2 + +""" + norb_from_lentri(triN, N) + + Return the number of orbitals from the triangular index of size `triN`. +""" +function norb_from_lentri(triN, N) + n = trunc(Int, (triN * factorial(N))^(1/N)) - (N)÷2 + 1 + @assert lentri_from_norb(n, N) == triN "The dimension $triN is not triangular of $N×$n." + return n +end + + +""" + uppertriangular_index(i1, i2) + + Return uppertriangular index from two indices `i1 <= i2`. +""" +function uppertriangular_index(i1, i2) + @assert i1 <= i2 "The indices are not in the correct order." + return i1 + i2*(i2-1)÷2 +end + +""" + uppertriangular_index(i1, i2, i3) + + Return uppertriangular index from three indices `i1 <= i2 <= i3`. +""" +function uppertriangular_index(i1, i2, i3) + return i1 + i2*(i2-1)÷2 + (i3+1)*i3*(i3-1)÷6 +end + +""" + uppertriangular_index(inds::Vararg{Int, N}) + + Return uppertriangular index from a set of indices `i1 <= i2 <= ... <= iN`. +""" +function uppertriangular_index(inds::Vararg{Int, N}) where N + tri = inds[1] + for i in 2:N + @assert inds[i-1] <= inds[i] "The indices are not in the correct order." + tri += lentri_from_norb(inds[i]-1, i) + end + return tri +end + +""" + uppertriangular_range(i2) + + Return range for the uppertriangular index (`i1 <= i2`) for a given `i2`. +""" +function uppertriangular_range(i2) + start = i2*(i2-1)÷2+1 + stop = start + i2 - 1 + return start:stop +end + +""" + uppertriangular_range(inds::Vararg{Int, N}) where N + + Return range for the uppertriangular index (`i1 <= i2 <= i3 <= ...`) for given `i2`, `i3`, ... +""" +function uppertriangular_range(inds::Vararg{Int, N}) where N + start = uppertriangular_index(1, inds...) + stop = start + inds[1] - 1 + return start:stop +end + +""" + strict_uppertriangular_range(i2) + + Return range for the uppertriangular index (i1 <= i2) without diagonal (i1 < i2) for a given i2. +""" +function strict_uppertriangular_range(i2) + start = i2*(i2-1)÷2+1 + stop = start + i2 - 2 + return start:stop +end + +""" + strict_uppertriangular_range(inds::Vararg{Int, N}) where N + + Return range for the uppertriangular index (`i1 <= i2 <= i3 <= ...`) without diagonal (i1 < i2 <= i3 <= ...) + for given `i2`, `i3`, ... +""" +function strict_uppertriangular_range(inds::Vararg{Int, N}) where N + start = uppertriangular_index(1, inds...) + stop = start + inds[1] - 2 + return start:stop +end \ No newline at end of file diff --git a/src/utils.jl b/src/utils.jl index 76df133..3db276d 100644 --- a/src/utils.jl +++ b/src/utils.jl @@ -209,10 +209,10 @@ function create_buf(len::Int, T=Float64) end """ - reshape_buf(buf::Vector{T}, dims...; start=1) + reshape_buf(buf::Vector{T}, dims...; offset=0) Reshape (part of) a buffer to given dimensions (without copying), - starting at `start`. + using `offset`. It can be used, e.g., for itermediates in tensor contractions. @@ -220,14 +220,14 @@ end ```julia julia> buf = Vector{Float64}(undef, 100000) julia> A = reshape_buf(buf, 10, 10, 20) # 10x10x20 tensor -julia> B = reshape_buf(buf, 10, 10, 10, start=2001) # 10x10x10 tensor starting at 2001 +julia> B = reshape_buf(buf, 10, 10, 10, offset=2000) # 10x10x10 tensor starting at 2001 julia> B .= rand(10,10,10) julia> C = rand(10,20) julia> @tensor A[i,j,k] = B[i,j,l] * C[l,k] ``` """ -function reshape_buf(buf::Vector{T}, dims...; start=1) where {T} - return reshape(view(buf, 1:prod(dims)), dims) +function reshape_buf(buf::Vector{T}, dims...; offset=0) where {T} + return reshape(view(buf, 1+offset:prod(dims)+offset), dims) end """ From c342886d6d6308a823b0394acc9394be0dfb2914 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Sun, 23 Jun 2024 09:38:32 +0200 Subject: [PATCH 24/44] Add documentation for qmtensors --- CHANGELOG.md | 1 + docs/make.jl | 1 + docs/src/dump.md | 15 +++++++++++---- docs/src/elemco.md | 2 +- docs/src/qmtensors.md | 21 +++++++++++++++++++++ docs/src/tensortools.md | 4 ++-- src/dfdump.jl | 2 +- src/dump.jl | 4 +++- 8 files changed, 41 insertions(+), 9 deletions(-) create mode 100644 docs/src/qmtensors.md diff --git a/CHANGELOG.md b/CHANGELOG.md index a6c8c39..e5b5a87 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,6 +8,7 @@ * The signature of `newmmap` function has changed (the type specification is now the last argument and defaults to `Float64`. * The `FciDump` module has been renamed to `FciDumps`. * The `FDump` type has been changed to `FDump{N}` with N=3 (for triangular storage of 2-electron integrals) or 4. The logical variable `triang` has been removed (there is a function `is_triang(::FDump)` now). Aliases `TFDump = FDump{3}` and `QFDump = FDump{4}` have been introduced. +* The `ECInfo` type now accepts only `FDump{3}`. The `FDump{4}` objects have to be transformed first (the transformation functions are not implemented yet). * The triangular functions have been moved to a separate file `utensors.jl`, part of the `QMTensors` module. `uppertriangular` function has been renamed to `uppertriangular_index`. ### Changed diff --git a/docs/make.jl b/docs/make.jl index 61a6664..86cd5d5 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -53,6 +53,7 @@ makedocs( "mnpy.md", "msystem.md", "orbtools.md", + "qmtensors.md", "tensortools.md", "utils.md", "interfaces.md", diff --git a/docs/src/dump.md b/docs/src/dump.md index eafde19..80a2e27 100644 --- a/docs/src/dump.md +++ b/docs/src/dump.md @@ -1,31 +1,38 @@ # FCIDump files ```@meta -CurrentModule = ElemCo.FciDump +CurrentModule = ElemCo.FciDumps ``` ```@docs -FciDump +FciDumps ``` 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] +Modules = [FciDumps] Private = false Order = [:function] ``` ## Internal functions + +```@docs +FDumpHeader +``` + ```@autodocs -Modules = [FciDump] +Modules = [FciDumps] Public = false Order = [:function] ``` diff --git a/docs/src/elemco.md b/docs/src/elemco.md index 594e970..8059917 100644 --- a/docs/src/elemco.md +++ b/docs/src/elemco.md @@ -18,7 +18,7 @@ Various macros are defined and exported to simplify running calculations. The ma | `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). | +| `fcidump::String` | File containing the integrals in the FCIDUMP format, see [`ElemCo.FciDumps`](@ref). | The driver routines and macros return energies as `NamedTuple`. The last energy is always the total energy (can be accessed using `last(energies)`). The following table lists the keys and their meanings. diff --git a/docs/src/qmtensors.md b/docs/src/qmtensors.md new file mode 100644 index 0000000..608f754 --- /dev/null +++ b/docs/src/qmtensors.md @@ -0,0 +1,21 @@ +# QMTensors + +```@docs +ElemCo.QMTensors +``` + +## Exported types and functions + +```@autodocs +Modules = [ElemCo.QMTensors] +Private = false +Order = [:type, :macro, :function] +``` + +## Internal types and functions + +```@autodocs +Modules = [ElemCo.QMTensors] +Public = false +Order = [:type, :macro, :function] +``` diff --git a/docs/src/tensortools.md b/docs/src/tensortools.md index 1648f55..5077638 100644 --- a/docs/src/tensortools.md +++ b/docs/src/tensortools.md @@ -30,7 +30,7 @@ ints2 ```@docs sqrtinvchol invchol -rotate_eigenvectors_to_real! +rotate_eigenvectors_to_real ``` ## Other exported functions @@ -39,7 +39,7 @@ rotate_eigenvectors_to_real! 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! ] +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 diff --git a/src/dfdump.jl b/src/dfdump.jl index 8d97cbc..5205fd8 100644 --- a/src/dfdump.jl +++ b/src/dfdump.jl @@ -266,7 +266,7 @@ function dfdump(EC::ECInfo) norbs -= ncore_orbs + nfrozvirt ms2 = EC.options.wf.ms2 ms2 = (ms2 < 0) ? mod(nelec,2) : ms2 - fdump = TFDump(norbs, nelec; ms2=ms2, uhf=!is_restricted(cMO)) + fdump = FDump{3}(norbs, nelec; ms2=ms2, uhf=!is_restricted(cMO)) if fdump.uhf generate_integrals(EC, fdump, cMO[:,1:end-nfrozvirt], space_save) else diff --git a/src/dump.jl b/src/dump.jl index 56151ae..b35daa4 100644 --- a/src/dump.jl +++ b/src/dump.jl @@ -101,7 +101,9 @@ end Molecular integrals The 2-e integrals are stored in the physicists' notation: `int2[pqrs]` ``= =v_{pq}^{rs}`` - and for `N=3` the last two indices are stored as a single uppertriangular index (r <= s) + + `N` denotes the number of indices in the 2-e-integral tensors, + for `N=3` (usual) the last two indices are stored as a single uppertriangular index (r <= s) $(TYPEDFIELDS) """ From e2082707101fa03cc43ea0f410d6853b696e3db3 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Sun, 23 Jun 2024 16:34:48 +0200 Subject: [PATCH 25/44] Make read_header in FciDumps type stable --- src/dump.jl | 143 ++++++++++++++++++++++++++++------------------------ src/mnpy.jl | 38 +++++++++++--- 2 files changed, 110 insertions(+), 71 deletions(-) diff --git a/src/dump.jl b/src/dump.jl index b35daa4..9944fec 100644 --- a/src/dump.jl +++ b/src/dump.jl @@ -109,11 +109,11 @@ end """ Base.@kwdef mutable struct FDump{N} """ 2-e⁻ integrals for restricted orbitals fcidump. """ - int2::Array{Float64,N} = zeros(fill(0,N)...) + int2::Array{Float64,N} = zeros(ntuple(d->0,Val(N))) """ αα 2-e⁻ integrals for unrestricted orbitals fcidump. """ - int2aa::Array{Float64,N} = zeros(fill(0,N)...) + int2aa::Array{Float64,N} = zeros(ntuple(d->0,Val(N))) """ ββ 2-e⁻ integrals for unrestricted orbitals fcidump. """ - int2bb::Array{Float64,N} = zeros(fill(0,N)...) + int2bb::Array{Float64,N} = zeros(ntuple(d->0,Val(N))) """ αβ 2-e⁻ integrals for unrestricted orbitals fcidump. """ int2ab::Array{Float64,4} = zeros(0,0,0,0) """ 1-e⁻ integrals for restricted orbitals fcidump. """ @@ -326,8 +326,7 @@ function read_header(fdfile) head = FDumpHeader() head["IUHF"] = [0] head["ST"] = [0] - variable_name = "" - vartype = Int + line_array = String[] for line in eachline(fdfile) #skip empty lines line = strip(line) @@ -339,64 +338,78 @@ function read_header(fdfile) break end line = replace(line,"=" => " = ") - line_array = [var for var in split(line, [' ',',']) if !isempty(var)] - # search for '=' and put element before it as the variable name, and everything - # after (before the next variable name) as a vector of values - prev_el = "" - elements = [] - newvec = true - if variable_name != "" - # in case the elements of the last variable continue on new line... - elements = head[variable_name, vartype] - newvec = false - end - push!(line_array, "\n") - for el in line_array - if el == "=" - if prev_el != "" - if variable_name != "" - # store the previous array - head[variable_name] = elements - end - # case-insensitive variable names in the header - variable_name = uppercase(prev_el) - newvec = true - prev_el = "" - else - error("No variable name before '=':"*line) - end + append!(line_array, split(line, [' ',','], keepempty=false)) + end + push!(line_array, "\n") + # search for '=' and put element before it as the variable name, and everything + # after (before the next variable name) as a vector of values + variable_name = "" + prev_el = "" + ipos = 1 + while ipos <= length(line_array) + el = line_array[ipos] + if el == "=" + if prev_el != "" + # case-insensitive variable names in the header + variable_name = uppercase(prev_el) + prev_el = "" else - if prev_el != "" - elem = tryparse(Int, prev_el) - if isnothing(elem) - elem = tryparse(Float64,prev_el) - if isnothing(elem) - elem = strip(prev_el, ['"','\'']) - vartype = String - else - vartype = Float64 - end - else - vartype = Int - end - if newvec - elements = Vector{vartype}() - newvec = false - end - push!(elements, elem) - end - prev_el = el + error("No variable name before '=': $(line_array)") end + elseif prev_el != "" && variable_name != "" + elem = tryparse(Int, prev_el) + if !isnothing(elem) + head[variable_name] = Int[elem] + variable_name, ipos = read_elements!(head[variable_name,Int], line_array, ipos) + else + elem = tryparse(Float64,prev_el) + if !isnothing(elem) + head[variable_name] = Float64[elem] + variable_name, ipos = read_elements!(head[variable_name,Float64], line_array, ipos) + else + elem = strip(prev_el, ['"','\'']) + head[variable_name] = String[elem] + variable_name, ipos = read_elements!(head[variable_name,String], line_array, ipos) + end + end + prev_el = "" + else + prev_el = el end - if variable_name != "" - # store the previous array - head[variable_name] = elements - end + ipos += 1 end # print(head) return head end +function read_elements!(elements::Vector{T}, line_array::Vector{String}, ipos::Int) where T + variable_name = "" + prev_el = "" + while ipos <= length(line_array) + el = line_array[ipos] + if el == "=" + if prev_el != "" + # case-insensitive variable names in the header + variable_name = uppercase(prev_el) + break + else + error("No variable name before '=': $(line_array)") + end + else + if prev_el != "" + if T == String + push!(elements, strip(prev_el, ['"','\''])) + else + push!(elements, parse(T, prev_el)) + end + end + prev_el = el + end + ipos += 1 + end + return variable_name, ipos +end + """ read_integrals!(fd::FDump, dir::AbstractString) @@ -405,14 +418,14 @@ end function read_integrals!(fd::FDump, dir::AbstractString) println("Read npy files") if !fd.uhf - fd.int2 = mmap_integrals(fd, dir, "NPY2") - fd.int1 = mmap_integrals(fd, dir, "NPY1") + fd.int2 = mmap_integrals(fd, dir, "NPY2", fd.int2) + fd.int1 = mmap_integrals(fd, dir, "NPY1", fd.int1) else - fd.int2aa = mmap_integrals(fd, dir, "NPY2AA") - fd.int2bb = mmap_integrals(fd, dir, "NPY2BB") - fd.int2ab = mmap_integrals(fd, dir, "NPY2AB") - fd.int1a = mmap_integrals(fd, dir, "NPY1A") - fd.int1b = mmap_integrals(fd, dir, "NPY1B") + fd.int2aa = mmap_integrals(fd, dir, "NPY2AA", fd.int2aa) + fd.int2bb = mmap_integrals(fd, dir, "NPY2BB", fd.int2bb) + fd.int2ab = mmap_integrals(fd, dir, "NPY2AB", fd.int2ab) + fd.int1a = mmap_integrals(fd, dir, "NPY1A", fd.int1a) + fd.int1b = mmap_integrals(fd, dir, "NPY1B", fd.int1b) end enuc = headvar(fd, "ENUC", Float64) if isnothing(enuc) @@ -671,11 +684,11 @@ function headvar(fd::FDump, key::String, ::Type{T}) where {T} end """ - mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString) + mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString, ::Array{T,N}) Memory-map integral file (from head[key]) """ -function mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString) +function mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString, ::Array{T,N}) where {T,N} file = headvar(fd, key, String) if isnothing(file) error(key*" option not found in fcidump") @@ -684,7 +697,7 @@ function mmap_integrals(fd::FDump, dir::AbstractString, key::AbstractString) file = joinpath(dir,file) end # return npzread(file) - return mnpymmap(file) + return mnpymmap(file, Array{T,N}) end """ diff --git a/src/mnpy.jl b/src/mnpy.jl index 73a28a5..3ebcfd1 100644 --- a/src/mnpy.jl +++ b/src/mnpy.jl @@ -98,6 +98,7 @@ function parseinteger(s::AbstractString) tail_idx = findfirst(c -> !isdigit(c), s) if isnothing(tail_idx) intstr = SubString(s, firstindex(s)) + tail_idx = lastindex(s)+1 else intstr = SubString(s, firstindex(s), prevind(s, tail_idx)) if s[tail_idx] == 'L' # output of firstindex should be a valid code point @@ -155,11 +156,11 @@ Base.size(hdr::Header) = hdr.shape Base.eltype(hdr::Header{T}) where T = T Base.ndims(hdr::Header{T,N}) where {T,N} = N -function parseheader(s::AbstractString) +function parseheader(s::AbstractString, ::Type{Array{T,N}}) where {T,N} s = parsechar(s, '{') shape = Any - T = Any + Tnpy = Any for _ in 1:3 s = strip(s) key, s = parsestring(s) @@ -167,7 +168,7 @@ function parseheader(s::AbstractString) s = parsechar(s, ':') s = strip(s) if key == "descr" - T, s = parsedtype(s) + Tnpy, s = parsedtype(s) elseif key == "fortran_order" fortran_order, s = parsebool(s) fortran_order || error("Cannot mmap C-ordered npy arrays!") @@ -188,10 +189,12 @@ function parseheader(s::AbstractString) if s != "" error("malformed header") end - Header{T}(shape) + @assert Tnpy <: T "Missmatch between header type ($Tnpy) and requested type ($T)" + @assert N == Any || shape isa NTuple{N,Int} "Shape should be a tuple of $N integers" + Header{T,N}(shape) end -function readheader(f::IO) +function readheader(f::IO, ::Type{Array{T,N}}) where {T,N} b = read!(f, Vector{UInt8}(undef, length(NPYMagic))) if b != NPYMagic error("not a numpy array file") @@ -207,9 +210,11 @@ function readheader(f::IO) error("unsupported NPY version") end hdr = ascii(String(read!(f, Vector{UInt8}(undef, hdrlen)))) - parseheader(strip(hdr)) + parseheader(strip(hdr), Array{T,N}) end +readheader(f::IO) = readheader(f, Array{Any,Any}) + function _mnpymmaparray(f, hdr::Header{T,N}) where {T,N} x = mmap(f, Array{T,N}, hdr.shape) ndims(x) == 0 ? x[1] : x @@ -220,6 +225,11 @@ function mnpymmaparray(f::IO) _mnpymmaparray(f, hdr) end +function mnpymmaparray(f::IO, ::Type{Array{T,N}}) where {T,N} + hdr::Header{T,N} = readheader(f, Array{T,N}) + _mnpymmaparray(f, hdr) +end + """ mnpymmap(filename::AbstractString) Mmap a variable from `filename`. @@ -255,6 +265,22 @@ function mnpymmap(filename::AbstractString) return data end +function mnpymmap(filename::AbstractString, ::Type{Array{T,N}}) where {T,N} + # Detect if the file is a numpy npy array file + f = open(filename) + b = read!(f, Vector{UInt8}(undef, MagicLen)) + + if b == NPYMagic + seekstart(f) + data = mnpymmaparray(f, Array{T,N}) + else + close(f) + error("not a NPY file: $filename") + end + close(f) + return data +end + """ readheader(filename) Return a header corresponding to the variable contained in `filename`. From 1ad22752ac8cd7b309eb6abcf8c4d44dbb822d74 Mon Sep 17 00:00:00 2001 From: Thomas Schraivogel Date: Mon, 24 Jun 2024 11:52:17 +0200 Subject: [PATCH 26/44] renamed algo files and added correct dc-ccsdt closed-shell algo --- .../{uccsdt_doubles.jl => ccsdt_doubles.jl} | 0 .../{uccsdt_singles.jl => ccsdt_singles.jl} | 0 .../{uccsdt_triples.jl => ccsdt_triples.jl} | 0 ...udcccsdt_triples.jl => dcccsdt_triples.jl} | 122 +++++++----------- 4 files changed, 50 insertions(+), 72 deletions(-) rename src/algo/{uccsdt_doubles.jl => ccsdt_doubles.jl} (100%) rename src/algo/{uccsdt_singles.jl => ccsdt_singles.jl} (100%) rename src/algo/{uccsdt_triples.jl => ccsdt_triples.jl} (100%) rename src/algo/{udcccsdt_triples.jl => dcccsdt_triples.jl} (94%) diff --git a/src/algo/uccsdt_doubles.jl b/src/algo/ccsdt_doubles.jl similarity index 100% rename from src/algo/uccsdt_doubles.jl rename to src/algo/ccsdt_doubles.jl diff --git a/src/algo/uccsdt_singles.jl b/src/algo/ccsdt_singles.jl similarity index 100% rename from src/algo/uccsdt_singles.jl rename to src/algo/ccsdt_singles.jl diff --git a/src/algo/uccsdt_triples.jl b/src/algo/ccsdt_triples.jl similarity index 100% rename from src/algo/uccsdt_triples.jl rename to src/algo/ccsdt_triples.jl diff --git a/src/algo/udcccsdt_triples.jl b/src/algo/dcccsdt_triples.jl similarity index 94% rename from src/algo/udcccsdt_triples.jl rename to src/algo/dcccsdt_triples.jl index 585de4e..d844c2a 100644 --- a/src/algo/udcccsdt_triples.jl +++ b/src/algo/dcccsdt_triples.jl @@ -1178,6 +1178,8 @@ d_oVvV = nothing end function dcccsdt_triples!(EC::ECInfo, R3, T2, T3, fij, fab, fai, fia) +#bract +#act,divide=$(1 - \Perm{abc}{cab})$ d_vvvv = load(EC,"d_vvvv") @tensoropt R3[e,c,d,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,j,i,k] @tensoropt R3[c,e,d,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,i,j,k] @@ -1291,78 +1293,54 @@ d_oovo = load(EC,"d_oovo") @tensoropt R3[a,b,c,i,j,k] -= 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] d_oovo = nothing oovv = ints2(EC,"oovv") -@tensoropt R3[b,a,c,k,i,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,b,e,l,m,k] -@tensoropt R3[a,b,c,i,k,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,b,e,l,m,k] -@tensoropt R3[b,c,a,k,i,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,b,e,l,m,k] -@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,c,e,l,m,k] -@tensoropt R3[b,c,a,i,k,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,c,e,l,m,k] -@tensoropt R3[b,a,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,c,e,l,m,k] -@tensoropt R3[b,a,c,k,i,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,c,b,l,m,k] -@tensoropt R3[a,b,c,i,k,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,c,b,l,m,k] -@tensoropt R3[b,c,a,k,i,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,c,b,l,m,k] -@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,b,c,l,m,k] -@tensoropt R3[b,c,a,i,k,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,b,c,l,m,k] -@tensoropt R3[b,a,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,b,c,l,m,k] -@tensoropt R3[a,b,c,k,i,j] += oovv[m,l,e,d] * T2[d,e,i,j] * T3[b,c,a,l,m,k] -@tensoropt R3[a,b,c,i,k,j] += oovv[m,l,e,d] * T2[d,e,i,j] * T3[a,c,b,l,m,k] -@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[d,e,i,j] * T3[a,b,c,l,m,k] -@tensoropt R3[c,a,b,j,i,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,k,m,j] -@tensoropt R3[a,c,b,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,k,m,j] -@tensoropt R3[c,a,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,k,m,j] -@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,j,m,k] -@tensoropt R3[a,c,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,j,m,k] -@tensoropt R3[a,b,c,j,i,k] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,j,m,k] -@tensoropt R3[b,c,a,j,i,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,k,m,j] -@tensoropt R3[b,c,a,i,j,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,k,m,j] -@tensoropt R3[b,a,c,j,k,i] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,k,m,j] -@tensoropt R3[b,a,c,i,j,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,j,m,k] -@tensoropt R3[a,b,c,j,k,i] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,j,m,k] -@tensoropt R3[a,b,c,j,i,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,j,m,k] -@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] -@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] -@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] -@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] -@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] -@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] -@tensoropt R3[c,a,b,j,i,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,k,j] -@tensoropt R3[a,c,b,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,k,j] -@tensoropt R3[c,a,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,k,j] -@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,j,k] -@tensoropt R3[a,c,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,j,k] -@tensoropt R3[a,b,c,j,i,k] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,j,k] -@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[c,a,b,i,j,k] += oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,j,k,i] -@tensoropt R3[a,c,b,i,j,k] += oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,i,k,j] -@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,i,j,k] +@tensoropt R3[b,a,c,k,i,j] += 0.5 * oovv[l,m,e,d] * T2[d,a,j,i] * T3[e,c,b,m,l,k] +@tensoropt R3[a,b,c,i,k,j] += 0.5 * oovv[l,m,e,d] * T2[d,a,j,i] * T3[e,c,b,m,l,k] +@tensoropt R3[b,c,a,k,i,j] += 0.5 * oovv[l,m,e,d] * T2[d,a,i,j] * T3[e,c,b,m,l,k] +@tensoropt R3[a,b,c,i,j,k] += 0.5 * oovv[l,m,e,d] * T2[d,a,j,i] * T3[e,b,c,m,l,k] +@tensoropt R3[b,c,a,i,k,j] += 0.5 * oovv[l,m,e,d] * T2[d,a,i,j] * T3[e,b,c,m,l,k] +@tensoropt R3[b,a,c,i,j,k] += 0.5 * oovv[l,m,e,d] * T2[d,a,i,j] * T3[e,b,c,m,l,k] +@tensoropt R3[b,a,c,k,i,j] += 0.5 * oovv[l,m,e,d] * T2[d,a,j,i] * T3[c,b,e,m,l,k] +@tensoropt R3[a,b,c,i,k,j] += 0.5 * oovv[l,m,e,d] * T2[d,a,j,i] * T3[c,b,e,m,l,k] +@tensoropt R3[b,c,a,k,i,j] += 0.5 * oovv[l,m,e,d] * T2[d,a,i,j] * T3[c,b,e,m,l,k] +@tensoropt R3[a,b,c,i,j,k] += 0.5 * oovv[l,m,e,d] * T2[d,a,j,i] * T3[b,c,e,m,l,k] +@tensoropt R3[b,c,a,i,k,j] += 0.5 * oovv[l,m,e,d] * T2[d,a,i,j] * T3[b,c,e,m,l,k] +@tensoropt R3[b,a,c,i,j,k] += 0.5 * oovv[l,m,e,d] * T2[d,a,i,j] * T3[b,c,e,m,l,k] +@tensoropt R3[c,a,b,j,i,k] += 0.5 * oovv[m,l,d,e] * T2[b,a,l,i] * T3[e,d,c,m,k,j] +@tensoropt R3[a,c,b,i,j,k] += 0.5 * oovv[m,l,d,e] * T2[b,a,l,i] * T3[e,d,c,m,k,j] +@tensoropt R3[c,a,b,j,k,i] += 0.5 * oovv[m,l,d,e] * T2[a,b,l,i] * T3[e,d,c,m,k,j] +@tensoropt R3[a,b,c,i,j,k] += 0.5 * oovv[m,l,d,e] * T2[b,a,l,i] * T3[e,d,c,m,j,k] +@tensoropt R3[a,c,b,j,k,i] += 0.5 * oovv[m,l,d,e] * T2[a,b,l,i] * T3[e,d,c,m,j,k] +@tensoropt R3[a,b,c,j,i,k] += 0.5 * oovv[m,l,d,e] * T2[a,b,l,i] * T3[e,d,c,m,j,k] +@tensoropt R3[c,a,b,j,i,k] += 0.5 * oovv[m,l,d,e] * T2[b,a,l,i] * T3[e,c,d,k,m,j] +@tensoropt R3[a,c,b,i,j,k] += 0.5 * oovv[m,l,d,e] * T2[b,a,l,i] * T3[e,c,d,k,m,j] +@tensoropt R3[c,a,b,j,k,i] += 0.5 * oovv[m,l,d,e] * T2[a,b,l,i] * T3[e,c,d,k,m,j] +@tensoropt R3[a,b,c,i,j,k] += 0.5 * oovv[m,l,d,e] * T2[b,a,l,i] * T3[e,c,d,j,m,k] +@tensoropt R3[a,c,b,j,k,i] += 0.5 * oovv[m,l,d,e] * T2[a,b,l,i] * T3[e,c,d,j,m,k] +@tensoropt R3[a,b,c,j,i,k] += 0.5 * oovv[m,l,d,e] * T2[a,b,l,i] * T3[e,c,d,j,m,k] @tensoropt R3[b,c,a,j,k,i] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] @tensoropt R3[b,c,a,j,k,i] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] @tensoropt R3[b,a,c,j,i,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] @tensoropt R3[b,a,c,j,i,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] -@tensoropt R3[a,b,c,j,k,i] += oovv[m,l,d,e] * T2[d,e,l,i] * T3[c,a,b,m,j,k] -@tensoropt R3[a,b,c,j,i,k] += oovv[m,l,d,e] * T2[d,e,l,i] * T3[b,a,c,m,j,k] -@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[d,e,l,i] * T3[a,b,c,m,j,k] -@tensoropt R3[b,c,a,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,k,i,j] -@tensoropt R3[b,a,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,j,i,k] -@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,i,j,k] -@tensoropt R3[b,a,c,k,i,j] -= 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,e,b,l,m,k] -@tensoropt R3[a,b,c,i,k,j] -= 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,e,b,l,m,k] -@tensoropt R3[b,c,a,k,i,j] -= 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,e,b,l,m,k] -@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,e,c,l,m,k] -@tensoropt R3[b,c,a,i,k,j] -= 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,e,c,l,m,k] -@tensoropt R3[b,a,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,e,c,l,m,k] -@tensoropt R3[c,a,b,j,i,k] -= 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,k,m,j] -@tensoropt R3[a,c,b,i,j,k] -= 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,k,m,j] -@tensoropt R3[c,a,b,j,k,i] -= 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,k,m,j] -@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,j,m,k] -@tensoropt R3[a,c,b,j,k,i] -= 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,j,m,k] -@tensoropt R3[a,b,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,j,m,k] -@tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,j,k,i] += 0.5 * oovv[m,l,d,e] * T2[d,e,l,i] * T3[c,a,b,m,j,k] +@tensoropt R3[a,b,c,j,i,k] += 0.5 * oovv[m,l,d,e] * T2[d,e,l,i] * T3[b,a,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] += 0.5 * oovv[m,l,d,e] * T2[d,e,l,i] * T3[a,b,c,m,j,k] +@tensoropt R3[b,c,a,i,j,k] += 0.5 * oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,k,i,j] +@tensoropt R3[b,a,c,i,j,k] += 0.5 * oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,j,i,k] +@tensoropt R3[a,b,c,i,j,k] += 0.5 * oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,i,j,k] +@tensoropt R3[b,a,c,k,i,j] -= oovv[l,m,e,d] * T2[d,a,j,i] * T3[c,e,b,m,l,k] +@tensoropt R3[a,b,c,i,k,j] -= oovv[l,m,e,d] * T2[d,a,j,i] * T3[c,e,b,m,l,k] +@tensoropt R3[b,c,a,k,i,j] -= oovv[l,m,e,d] * T2[d,a,i,j] * T3[c,e,b,m,l,k] +@tensoropt R3[a,b,c,i,j,k] -= oovv[l,m,e,d] * T2[d,a,j,i] * T3[b,e,c,m,l,k] +@tensoropt R3[b,c,a,i,k,j] -= oovv[l,m,e,d] * T2[d,a,i,j] * T3[b,e,c,m,l,k] +@tensoropt R3[b,a,c,i,j,k] -= oovv[l,m,e,d] * T2[d,a,i,j] * T3[b,e,c,m,l,k] +@tensoropt R3[c,a,b,j,i,k] -= oovv[m,l,d,e] * T2[b,a,l,i] * T3[e,d,c,k,m,j] +@tensoropt R3[a,c,b,i,j,k] -= oovv[m,l,d,e] * T2[b,a,l,i] * T3[e,d,c,k,m,j] +@tensoropt R3[c,a,b,j,k,i] -= oovv[m,l,d,e] * T2[a,b,l,i] * T3[e,d,c,k,m,j] +@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,d,e] * T2[b,a,l,i] * T3[e,d,c,j,m,k] +@tensoropt R3[a,c,b,j,k,i] -= oovv[m,l,d,e] * T2[a,b,l,i] * T3[e,d,c,j,m,k] +@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,d,e] * T2[a,b,l,i] * T3[e,d,c,j,m,k] @tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] @tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] @tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] @@ -1372,12 +1350,12 @@ oovv = ints2(EC,"oovv") @tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] @tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,k,j] @tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] -@tensoropt R3[a,b,c,j,k,i] -= 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[c,a,b,m,j,k] -@tensoropt R3[a,b,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[b,a,c,m,j,k] -@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[a,b,c,m,j,k] -@tensoropt R3[b,c,a,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,k,i,j] -@tensoropt R3[b,a,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,j,i,k] -@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,i,j,k] +@tensoropt R3[a,b,c,j,k,i] -= oovv[m,l,e,d] * T2[d,e,l,i] * T3[c,a,b,m,j,k] +@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,e,d] * T2[d,e,l,i] * T3[b,a,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,e,d] * T2[d,e,l,i] * T3[a,b,c,m,j,k] +@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,k,i,j] +@tensoropt R3[b,a,c,i,j,k] -= oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,j,i,k] +@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,i,j,k] @tensoropt R3[b,c,a,j,k,i] += 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] @tensoropt R3[b,a,c,j,i,k] += 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] @tensoropt R3[a,b,c,i,j,k] += 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] From 65075f74f4abddcabf158dacdbba0da54a500e60 Mon Sep 17 00:00:00 2001 From: Thomas Schraivogel Date: Mon, 24 Jun 2024 11:52:51 +0200 Subject: [PATCH 27/44] forgot to add include statements in previous commit --- src/cc.jl | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/cc.jl b/src/cc.jl index 434801c..a7743c4 100644 --- a/src/cc.jl +++ b/src/cc.jl @@ -80,10 +80,10 @@ include("cc_lagrange.jl") include("cc_tests.jl") -include("algo/uccsdt_singles.jl") -include("algo/uccsdt_doubles.jl") -include("algo/uccsdt_triples.jl") -include("algo/udcccsdt_triples.jl") +include("algo/ccsdt_singles.jl") +include("algo/ccsdt_doubles.jl") +include("algo/ccsdt_triples.jl") +include("algo/dcccsdt_triples.jl") """ calc_singles_energy(EC::ECInfo, T1; fock_only=false) From ccbf10e1e08a80c03d1587083e4db988e620299e Mon Sep 17 00:00:00 2001 From: Thomas Schraivogel Date: Mon, 24 Jun 2024 11:58:21 +0200 Subject: [PATCH 28/44] Changelog entry --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 80f01a8..ea610c3 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -12,6 +12,7 @@ * Export of molden files (`@export_molden`). At the moment the orbital energies and occupations are not exported. * Add dfmcscf part in documentation +* CCSDT and DC-CCSDT closed-shell implementations generated with Quantwo. ### Fixed From 5d565e28bb4a5cc100a745bc6ca74e6cdea00a6a Mon Sep 17 00:00:00 2001 From: Thomas Schraivogel Date: Mon, 24 Jun 2024 12:26:47 +0200 Subject: [PATCH 29/44] Added CCSDT and DC-CCSDT closed-shell tests --- test/ccsdt.jl | 16 ++++++++++++++++ test/runtests.jl | 2 +- 2 files changed, 17 insertions(+), 1 deletion(-) create mode 100644 test/ccsdt.jl diff --git a/test/ccsdt.jl b/test/ccsdt.jl new file mode 100644 index 0000000..5447e53 --- /dev/null +++ b/test/ccsdt.jl @@ -0,0 +1,16 @@ +using ElemCo +@testset "H2O Closed-Shell CCSDT and DC-CCSDT" begin +epsilon = 1.e-6 +ECCSDT_test = -0.214407285207 +EDCCCSDT_test = -0.214479790853 + +fcidump = joinpath(@__DIR__,"H2O.FCIDUMP") +@set cc use_kext = false calc_d_vvvv = true calc_d_vvvo = true calc_d_vovv = true calc_d_vvoo = true triangular_kext = false + +energies = @cc ccsdt +@test abs(last(energies)-energies.HF-ECCSDT_test) < epsilon + +energies = @cc dc-ccsdt +@test abs(last(energies)-energies.HF-EDCCCSDT_test) < epsilon +end + diff --git a/test/runtests.jl b/test/runtests.jl index f3d6a53..5e357cb 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -33,7 +33,7 @@ TESTS = [ # long tests LONGTESTS = [ ("Props", ["h2o_udcsd_prop"]), -("High-order CC", ["uccsdt"]), +("High-order CC", ["uccsdt", "ccsdt"]), ] for (testset, tests) in TESTS From c580c07e27a51f26c9200b0291eba10f5360ff85 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Mon, 24 Jun 2024 19:31:45 +0200 Subject: [PATCH 30/44] Update MKL --- Project.toml | 2 +- test/runtests.jl | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/Project.toml b/Project.toml index 408a7d3..b3740d0 100644 --- a/Project.toml +++ b/Project.toml @@ -26,7 +26,7 @@ AtomsBase = "0.3.5 - 0.3" DocStringExtensions = "0.9" ITensors = "0.4.0 - 0.7" IterativeSolvers = "0.9" -MKL = "0.6" +MKL = "0.6 - 0.7" NPZ = "0.4" TensorOperations = "3.2.5 - 4" StaticArrays = "1.4" diff --git a/test/runtests.jl b/test/runtests.jl index 5e357cb..fce6fc7 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -23,7 +23,6 @@ end TESTS = [ ("FCIDUMP", ["h2o", "h2o_st1", "h2o_cation", "h2o_anion_st1", "h2o_triplet", "2d_cc"]), ("CC", ["h2-"]), -("DMRG", ["h2o_dmrg"]), ("DF", ["df_hf", "df_uhf", "df_mcscf"]), ("SVD", ["svd_dc"]), ("Interface", ["h2o_matrop"]), @@ -33,6 +32,7 @@ TESTS = [ # long tests LONGTESTS = [ ("Props", ["h2o_udcsd_prop"]), +("DMRG", ["h2o_dmrg"]), ("High-order CC", ["uccsdt", "ccsdt"]), ] From c65bbb27ecf09048cb1408370f02b64e2e955177 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Wed, 26 Jun 2024 20:08:50 +0200 Subject: [PATCH 31/44] Switch to OutDict instead of NamedTuple Introduce ODDict structure for ordered descriptive dictionaries. Move output routines to Outputs module to hide from JET. --- CHANGELOG.md | 2 + docs/make.jl | 1 + docs/src/descdict.md | 21 +++ docs/src/elemco.md | 22 ++- docs/src/outputs.md | 21 +++ docs/src/utils.md | 2 +- src/ElemCo.jl | 4 + src/bohf.jl | 15 +- src/cc.jl | 260 +++++++++++++++---------------- src/cc_lagrange.jl | 7 +- src/cc_triples.jl | 50 +++--- src/ccdriver.jl | 200 ++++++++++++------------ src/cctools.jl | 30 ++-- src/descdict.jl | 352 ++++++++++++++++++++++++++++++++++++++++++ src/dfcc.jl | 52 +++---- src/dfhf.jl | 23 ++- src/dmrg.jl | 2 +- src/dump.jl | 82 ++++++---- src/ecmethods.jl | 6 +- src/orbtools.jl | 4 +- src/outputs.jl | 82 ++++++++++ src/tensortools.jl | 54 +++---- src/utils.jl | 26 +++- test/2d_cc.jl | 6 +- test/df_hf.jl | 12 +- test/df_uhf.jl | 8 +- test/h2-.jl | 10 +- test/h2o.jl | 14 +- test/h2o_anion_st1.jl | 8 +- test/h2o_cation.jl | 18 +-- test/h2o_dmrg.jl | 2 +- test/h2o_st1.jl | 12 +- test/h2o_triplet.jl | 14 +- test/n_st1.jl | 14 +- test/svd_dc.jl | 18 +-- test/uccsdt.jl | 4 +- 36 files changed, 985 insertions(+), 473 deletions(-) create mode 100644 docs/src/descdict.md create mode 100644 docs/src/outputs.md create mode 100644 src/descdict.jl create mode 100644 src/outputs.jl diff --git a/CHANGELOG.md b/CHANGELOG.md index e5b5a87..3d4220c 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -10,6 +10,7 @@ * The `FDump` type has been changed to `FDump{N}` with N=3 (for triangular storage of 2-electron integrals) or 4. The logical variable `triang` has been removed (there is a function `is_triang(::FDump)` now). Aliases `TFDump = FDump{3}` and `QFDump = FDump{4}` have been introduced. * The `ECInfo` type now accepts only `FDump{3}`. The `FDump{4}` objects have to be transformed first (the transformation functions are not implemented yet). * The triangular functions have been moved to a separate file `utensors.jl`, part of the `QMTensors` module. `uppertriangular` function has been renamed to `uppertriangular_index`. +* The driver functions and macros now return energies in an ordered descriptive dictionary `OutDict=ODDict{String,Float64}`. Use `last_energy` function to access the last energy (or `last` to access the whole entry including the key and the description). ### Changed @@ -20,6 +21,7 @@ * Export of molden files (`@export_molden`). At the moment the orbital energies and occupations are not exported. * `QMTensors.SpinMatrix` struct for one-electron matrices (e.g., MO coefficients) +* An ordered descriptive dictionary for energy outputs (`ODDict`) has been implemented. Each key-value entry can have a description. ### Fixed diff --git a/docs/make.jl b/docs/make.jl index 86cd5d5..35dcd56 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -55,6 +55,7 @@ makedocs( "orbtools.md", "qmtensors.md", "tensortools.md", + "descdict.md", "utils.md", "interfaces.md", "molpro.md", diff --git a/docs/src/descdict.md b/docs/src/descdict.md new file mode 100644 index 0000000..d0601d7 --- /dev/null +++ b/docs/src/descdict.md @@ -0,0 +1,21 @@ +# Ordered descriptive dictionary + +```@docs +ElemCo.DescDict +``` + +## Exported types and functions + +```@autodocs +Modules = [ElemCo.DescDict] +Private = false +Order = [:type, :macro, :function] +``` + +## Internal functions + +```@autodocs +Modules = [ElemCo.DescDict] +Public = false +Order = [:type, :macro, :function] +``` diff --git a/docs/src/elemco.md b/docs/src/elemco.md index 8059917..20d5364 100644 --- a/docs/src/elemco.md +++ b/docs/src/elemco.md @@ -20,25 +20,31 @@ Various macros are defined and exported to simplify running calculations. The ma | `basis::Dict` | Basis set information, see [`ElemCo.MSystem`](@ref) | | `fcidump::String` | File containing the integrals in the FCIDUMP format, see [`ElemCo.FciDumps`](@ref). | -The driver routines and macros return energies as `NamedTuple`. The last energy is always the total energy (can be accessed using `last(energies)`). The following table lists the keys and their meanings. +The driver routines and macros return energies as ordered descriptive dictionaries [`ElemCo.ODDict`](@ref). The last energy is always the total energy (can be accessed using `last_energy(energies)`). The following table lists the keys and their meanings. ---------------------- | Key | Meaning | |:---:|:--------| -| `:HF` | Hartree-Fock energy | -| `:MP2` | MP2 energy | -| `:CCSD` | CCSD energy | -| `:DCSD` | DCSD energy | -| `:SING2D_DCSD` | singlet 2D-DCSD energy | -| `:TRIP2D_DCSD` | triplet 2D-DCSD energy | +| `HF` | Hartree-Fock energy | +| `MP2` | MP2 energy | +| `CCSD` | CCSD energy | +| `DCSD` | DCSD energy | +| `SING2D-DCSD` | singlet 2D-DCSD energy | +| `TRIP2D-DCSD` | triplet 2D-DCSD energy | | etc. || -One can print the keys of the returned `NamedTuple` to see all the available keys: +One can print the keys of the returned `ODDict` to see all the available keys: ```julia julia> println(keys(energies)) ``` +or display the complete dictionary together with the descriptions as + +```julia +julia> display(energies) +``` + ## [Macros](@id list_of_macros) ```@autodocs diff --git a/docs/src/outputs.md b/docs/src/outputs.md new file mode 100644 index 0000000..f558cca --- /dev/null +++ b/docs/src/outputs.md @@ -0,0 +1,21 @@ +# Outputs + +```@docs +ElemCo.Outputs +``` + +## Exported functions + +```@autodocs +Modules = [ElemCo.Outputs] +Private = false +Order = [:type, :macro, :function] +``` + +## Internal functions + +```@autodocs +Modules = [ElemCo.Outputs] +Public = false +Order = [:type, :macro, :function] +``` diff --git a/docs/src/utils.md b/docs/src/utils.md index f45f8df..98f026a 100644 --- a/docs/src/utils.md +++ b/docs/src/utils.md @@ -13,7 +13,7 @@ Utils ```@autodocs Modules = [Utils] Private = false -Order = [:function] +Order = [:function, :type] ``` ## Internal functions diff --git a/src/ElemCo.jl b/src/ElemCo.jl index 49a9555..7583833 100644 --- a/src/ElemCo.jl +++ b/src/ElemCo.jl @@ -6,6 +6,8 @@ module ElemCo include("abstractEC.jl") +include("descdict.jl") +include("outputs.jl") include("utils.jl") include("constants.jl") include("myio.jl") @@ -86,6 +88,8 @@ export @ECinit, @tryECinit, @set, @opt, @reset, @run, @var2string export @transform_ints, @write_ints, @dfints, @freeze_orbs, @rotate_orbs, @show_orbs export @dfhf, @dfuhf, @cc, @dfcc, @bohf, @bouhf, @dfmcscf export @import_matrix, @export_molden +# from Utils +export last_energy const __VERSION__ = "0.12.0+" diff --git a/src/bohf.jl b/src/bohf.jl index 5e65d4e..1ff6beb 100644 --- a/src/bohf.jl +++ b/src/bohf.jl @@ -2,7 +2,8 @@ (using a similarity-transformed FciDump) """ module BOHF -using LinearAlgebra, TensorOperations, Printf +using LinearAlgebra, TensorOperations +using ..ElemCo.Outputs using ..ElemCo.Utils using ..ElemCo.Constants using ..ElemCo.ECInfos @@ -248,13 +249,11 @@ function bohf(EC::ECInfo) previousEHF = EHF Δfock = den'*fock - fock*den' var = sum(abs2, Δfock) - tt = (time_ns() - t0)/10^9 if pseudo - @printf "%12.8f %10.2e %8.2f \n" EHF var tt + output_E_var(EHF, var, time_ns() - t0) else - @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt + output_iteration(it, var, time_ns() - t0, EHF, ΔE) end - flush(stdout) if abs(ΔE) < thren && var < EC.options.scf.thr break end @@ -339,13 +338,11 @@ function bouhf(EC::ECInfo) EHF = efhsmall[1] + efhsmall[2] + Enuc ΔE = EHF - previousEHF previousEHF = EHF - tt = (time_ns() - t0)/10^9 if pseudo - @printf "%12.8f %10.2e %8.2f \n" EHF var tt + output_E_var(EHF, var, time_ns() - t0) else - @printf "%3i %12.8f %12.8f %10.2e %8.2f \n" it EHF ΔE var tt + output_iteration(it, var, time_ns() - t0, EHF, ΔE) end - flush(stdout) if abs(ΔE) < thren && var < EC.options.scf.thr break end diff --git a/src/cc.jl b/src/cc.jl index 13c7e01..e38ea3d 100644 --- a/src/cc.jl +++ b/src/cc.jl @@ -58,7 +58,7 @@ end using LinearAlgebra #BLAS.set_num_threads(1) using TensorOperations -using Printf +using ..ElemCo.Outputs using ..ElemCo.Utils using ..ElemCo.ECInfos using ..ElemCo.ECMethods @@ -91,7 +91,7 @@ include("algo/udcccsdt_triples.jl") Calculate coupled-cluster closed-shell singles energy. Returns total energy, SS, OS and Openshell (0.0) contributions - as a NamedTuple (`E`,`ESS`,`EOS`,`EO`). + as `OutDict` with keys (`E`,`ESS`,`EOS`,`EO`). """ function calc_singles_energy(EC::ECInfo, T1; fock_only=false) SP = EC.space @@ -107,9 +107,9 @@ function calc_singles_energy(EC::ECInfo, T1; fock_only=false) ET1OS = ET1d ET1 = ET1SS + ET1OS 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] * load2idx(EC,"f_mm")[SP['o'],SP['v']][i,a]) end - return (E=ET1, ESS=ET1SS, EOS=ET1OS, EO=0.0) + return OutDict("E"=>ET1, "ESS"=>ET1SS, "EOS"=>ET1OS, "EO"=>0.0) end """ @@ -117,7 +117,7 @@ end Calculate energy for α (T1a) and β (T1b) singles amplitudes. Returns total energy, SS, OS and Openshell contributions - as a NamedTuple (`E`,`ESS`,`EOS`,`EO`). + as `OutDict` with keys (`E`,`ESS`,`EOS`,`EO`). """ function calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false) SP = EC.space @@ -134,16 +134,16 @@ function calc_singles_energy(EC::ECInfo, T1a, T1b; fock_only=false) end end if length(T1a) > 0 - @tensoropt ET1 += T1a[a,i] * load(EC,"f_mm")[SP['o'],SP['v']][i,a] + @tensoropt ET1 += T1a[a,i] * load2idx(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] + @tensoropt ET1 += T1b[a,i] * load2idx(EC,"f_MM")[SP['O'],SP['V']][i,a] end ET1 += ET1aa + ET1bb + ET1ab ET1SS = ET1aa + ET1bb ET1OS = ET1ab ET1O = ET1aa - ET1bb - return (E=ET1, ESS=ET1SS, EOS=ET1OS, EO=ET1O) + return OutDict("E"=>ET1, "ESS"=>ET1SS, "EOS"=>ET1OS, "EO"=>ET1O) end """ @@ -151,7 +151,7 @@ end Calculate coupled-cluster closed-shell doubles energy. Returns total energy, SS, OS and Openshell (0.0) contributions - as a NamedTuple (`E`,`ESS`,`EOS`,`EO`). + as `OutDict` with keys (`E`,`ESS`,`EOS`,`EO`). """ function calc_doubles_energy(EC::ECInfo, T2) oovv = ints2(EC,"oovv") @@ -162,7 +162,7 @@ function calc_doubles_energy(EC::ECInfo, T2) ET2SS = ET2d - ET2ex ET2OS = ET2d ET2 = ET2SS + ET2OS - return (E=ET2, ESS=ET2SS, EOS=ET2OS, EO=0.0) + return OutDict("E"=>ET2, "ESS"=>ET2SS, "EOS"=>ET2OS, "EO"=>0.0) end """ @@ -170,7 +170,7 @@ end Calculate energy for αα (T2a), ββ (T2b) and αβ (T2ab) doubles amplitudes. Returns total energy, SS, OS and Openshell contributions - as a NamedTuple (`E`,`ESS`,`EOS`,`EO`). + as `OutDict` with keys (`E`,`ESS`,`EOS`,`EO`). """ function calc_doubles_energy(EC::ECInfo, T2a, T2b, T2ab) @tensoropt begin @@ -181,7 +181,7 @@ function calc_doubles_energy(EC::ECInfo, T2a, T2b, T2ab) ET2SS = ET2aa + ET2bb ET2O = ET2aa - ET2bb ET2 = ET2SS + ET2OS - return (E=ET2, ESS=ET2SS, EOS=ET2OS, EO=ET2O) + return OutDict("E"=>ET2, "ESS"=>ET2SS, "EOS"=>ET2OS, "EO"=>ET2O) end """ @@ -189,7 +189,7 @@ end Calculate closed-shell singles and doubles Hylleraas energy. Returns total energy, SS, OS and Openshell (0.0) contributions - as a NamedTuple (`E`,`ESS`,`EOS`,`EO`). + as `OutDict` with keys (`E`,`ESS`,`EOS`,`EO`). """ function calc_hylleraas(EC::ECInfo, T1, T2, R1, R2) SP = EC.space @@ -213,13 +213,13 @@ function calc_hylleraas(EC::ECInfo, T1, T2, R1, R2) ET2OS = ET2d ET2 = ET2SS + ET2OS if length(T1) > 0 - fov = load(EC,"f_mm")[SP['o'],SP['v']] + fov = load2idx(EC,"f_mm")[SP['o'],SP['v']] @tensoropt ET1 += 2.0*((fov[i,a] + R1[a,i]) * T1[a,i]) end ET2 += ET1 ET2SS += ET1SS ET2OS += ET1OS - return (E=ET2, ESS=ET2SS, EOS=ET2OS, EO=0.0) + return OutDict("E"=>ET2, "ESS"=>ET2SS, "EOS"=>ET2OS, "EO"=>0.0) end """ @@ -257,13 +257,13 @@ end Calculate singles and doubles Hylleraas energy. Returns total energy, SS, OS and Openshell contributions - as a NamedTuple (`E`,`ESS`,`EOS`,`EO`). + as OutDict with keys (`E`,`ESS`,`EOS`,`EO`). """ function calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b, R2ab) SP = EC.space - Eh2SSa, Eh1a, Eh1SSa = calc_hylleraas4spincase(EC, "ovov"..., T1a, T1b, T2a, R1a, R2a, load(EC,"f_mm")[SP['o'],SP['v']]) + Eh2SSa, Eh1a, Eh1SSa = calc_hylleraas4spincase(EC, "ovov"..., T1a, T1b, T2a, R1a, R2a, load2idx(EC,"f_mm")[SP['o'],SP['v']]) if n_occb_orbs(EC) > 0 - Eh2SSb, Eh1b, Eh1SSb = calc_hylleraas4spincase(EC, "OVOV"..., T1b, T1a, T2b, R1b, R2b, load(EC,"f_MM")[SP['O'],SP['V']]) + Eh2SSb, Eh1b, Eh1SSb = calc_hylleraas4spincase(EC, "OVOV"..., T1b, T1a, T2b, R1b, R2b, load2idx(EC,"f_MM")[SP['O'],SP['V']]) Eh2OS, Eh1, Eh1OS = calc_hylleraas4spincase(EC, "ovOV"..., T1a, T1b, T2ab, Float64[], R2ab, Float64[]) else Eh2SSb = Eh1b = Eh1SSb = 0.0 @@ -273,7 +273,7 @@ function calc_hylleraas(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, R1a, R1b, R2a, R2b EhSS = Eh2SSa + Eh2SSb + Eh1SSa + Eh1SSb EhOS = Eh2OS + Eh1OS EhO = Eh2SSa - Eh2SSb + Eh1SSa - Eh1SSb - return (E=Eh, ESS=EhSS, EOS=EhOS, EO=EhO) + return OutDict("E"=>Eh, "ESS"=>EhSS, "EOS"=>EhOS, "EO"=>EhO) end """ @@ -461,7 +461,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 oovv = nothing if calc_d_vvvv # - d_vvvv = load(EC,"hd_"*v1*v2*v1*v2) + d_vvvv = load4idx(EC,"hd_"*v1*v2*v1*v2) if !calc_d_vovv error("for calc_d_vvvv calc_d_vovv has to be True") end @@ -505,16 +505,16 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 if calc_d_vvvo # if !mixed - d_vvvo = load(EC,"hd_"*v1*v2*v1*o2) + d_vvvo = load4idx(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) + d_vvvo = load4idx(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) + d_vvov = load4idx(EC,"hd_"*v1*v2*o1*v2) @tensoropt d_vvov[a,c,l,b] -= d_voov[a,i,l,b] * T12[c,i] save!(EC,"d_"*v1*v2*o1*v2,d_vvov) d_vvov = nothing @@ -531,8 +531,8 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 error("for calc_d_vvoo calc_d_vvvo has to be True") end # - d_vvoo = load(EC,"hd_"*v1*v2*o1*o2) - hd_vvvo = load(EC,"hd_"*v1*v2*v1*o2) + d_vvoo = load4idx(EC,"hd_"*v1*v2*o1*o2) + hd_vvvo = load4idx(EC,"hd_"*v1*v2*v1*o2) @tensoropt d_vvoo[a,c,j,l] += hd_vvvo[a,c,b,l] * T1[b,j] hd_vvvo = nothing if !mixed @@ -567,18 +567,18 @@ function dress_fock_closedshell(EC::ECInfo, T1) # calc dressed fock dfock = d_int1 - d_oooo = load(EC,"d_oooo") - d_vooo = load(EC,"d_vooo") - d_oovo = load(EC,"d_oovo") + d_oooo = load4idx(EC,"d_oooo") + d_vooo = load4idx(EC,"d_vooo") + d_oovo = load4idx(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") + d_vovo = load4idx(EC,"d_vovo") @tensoropt fvv[a,b] := 2.0*d_vovo[a,k,b,k] d_vovo = nothing - d_voov = load(EC,"d_voov") + d_voov = load4idx(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 @@ -616,19 +616,19 @@ function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char) 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) + d_oooo = load4idx(EC,"d_"*o1*o1*o1*o1) + d_vooo = load4idx(EC,"d_"*v1*o1*o1*o1) + d_oovo = load4idx(EC,"d_"*o1*o1*v1*o1) @tensoropt begin 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) + d_vovo = load4idx(EC,"d_"*v1*o1*v1*o1) @tensoropt fvv[a,b] := d_vovo[a,k,b,k] d_vovo = nothing if no1 > 0 - d_voov = load(EC,"d_"*v1*o1*o1*v1) + d_voov = load4idx(EC,"d_"*v1*o1*o1*v1) @tensoropt fvv[a,b] -= d_voov[a,k,k,b] d_voov = nothing end @@ -648,39 +648,39 @@ end function dress_fock_oppositespin(EC::ECInfo) t1 = time_ns() SP = EC.space - d_oooo = load(EC,"d_oOoO") + d_oooo = load4idx(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") + d_vooo = load4idx(EC,"d_vOoO") @tensoropt fvo[a,i] := d_vooo[a,k,i,k] d_vooo = nothing - d_ovoo = load(EC,"d_oVoO") + d_ovoo = load4idx(EC,"d_oVoO") @tensoropt fVO[a,i] := d_ovoo[k,a,k,i] d_ovoo = nothing - d_oovo = load(EC,"d_oOvO") + d_oovo = load4idx(EC,"d_oOvO") @tensoropt fov[i,a] := d_oovo[i,k,a,k] d_oovo = nothing - d_ooov = load(EC,"d_oOoV") + d_ooov = load4idx(EC,"d_oOoV") @tensoropt fOV[i,a] := d_ooov[k,i,k,a] d_ooov = nothing - d_vovo = load(EC,"d_vOvO") + d_vovo = load4idx(EC,"d_vOvO") @tensoropt fvv[a,b] := d_vovo[a,k,b,k] d_vovo = nothing - d_ovov = load(EC,"d_oVoV") + d_ovov = load4idx(EC,"d_oVoV") @tensoropt fVV[a,b] := d_ovov[k,a,k,b] d_ovov = nothing - dfocka = load(EC,"df_mm") + dfocka = load2idx(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,"df_mm",dfocka) - dfockb = load(EC,"df_MM") + dfockb = load2idx(EC,"df_MM") dfockb[SP['O'],SP['O']] += fOO dfockb[SP['O'],SP['V']] += fOV dfockb[SP['V'],SP['O']] += fVO @@ -744,8 +744,8 @@ function pseudo_dressed_ints(EC::ECInfo, unrestricted=false; 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,"df_mm",load2idx(EC,"f_mm")) + save!(EC,"df_MM",load2idx(EC,"f_MM")) t1 = print_time(EC,t1,"pseudo-dressing",3) if unrestricted save!(EC,"d_OOVO",ints2(EC,"OOVO")) @@ -782,7 +782,7 @@ end 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 `NamedTuple` (`E`, `ESS`, `EOS`, `EO`). + Return EMp2 `OutDict` with keys (`E`, `ESS`, `EOS`, `EO`). """ function calc_MP2(EC::ECInfo, addsingles=true) T2 = update_doubles(EC, ints2(EC,"vvoo"), use_shift=false) @@ -790,11 +790,11 @@ function calc_MP2(EC::ECInfo, addsingles=true) 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) + T1 = update_singles(load2idx(EC,"f_mm")[EC.space['v'],EC.space['o']], ϵo, ϵv, 0.0) EMp2s = calc_singles_energy(EC, T1, fock_only=true) save!(EC, "T_vo", T1) # add singles energies to MP2 energies - EMp2 = (; [k => EMp2[k] + EMp2s[k] for k in keys(EMp2)]...) + EMp2 = map(+, EMp2, EMp2s) end return EMp2 end @@ -805,7 +805,7 @@ end Calculate unrestricted MP2 energy and amplitudes. 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 `NamedTuple` (`E`, `ESS`, `EOS`, `EO`). + Return EMp2 `OutDict` with keys (`E`, `ESS`, `EOS`, `EO`). """ function calc_UMP2(EC::ECInfo, addsingles=true) SP = EC.space @@ -817,13 +817,13 @@ function calc_UMP2(EC::ECInfo, addsingles=true) 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) + T1a = update_singles(EC, load2idx(EC,"f_mm")[SP['v'],SP['o']], spincase=:α, use_shift=false) + T1b = update_singles(EC, load2idx(EC,"f_MM")[SP['V'],SP['O']], spincase=:β, use_shift=false) EMp2s = calc_singles_energy(EC, T1a, T1b, fock_only=true) save!(EC, "T_vo", T1a) save!(EC, "T_VO", T1b) # add singles energies to MP2 energies - EMp2 = (; [k => EMp2[k] + EMp2s[k] for k in keys(EMp2)]...) + EMp2 = map(+, EMp2, EMp2s) end return EMp2 end @@ -833,19 +833,19 @@ end Calculate open-shell MP2 energy from precalculated amplitudes. If `addsingles`: singles energy is also calculated. - Return EMp2 `NamedTuple` (`E`, `ESS`, `EOS`, `EO`). + Return EMp2 `OutDict` with keys (`E`, `ESS`, `EOS`, `EO`). """ function calc_UMP2_energy(EC::ECInfo, addsingles=true) - T2a = load(EC,"T_vvoo") - T2b = load(EC,"T_VVOO") - T2ab = load(EC,"T_vVoO") + T2a = load4idx(EC,"T_vvoo") + T2b = load4idx(EC,"T_VVOO") + T2ab = load4idx(EC,"T_vVoO") EMp2 = calc_doubles_energy(EC, T2a, T2b, T2ab) if addsingles - T1a = load(EC,"T_vo") - T1b = load(EC,"T_VO") + T1a = load2idx(EC,"T_vo") + T1b = load2idx(EC,"T_VO") EMp2s = calc_singles_energy(EC, T1a, T1b, fock_only=true) # add singles energies to MP2 energies - EMp2 = (; [k => EMp2[k] + EMp2s[k] for k in keys(EMp2)]...) + EMp2 = map(+, EMp2, EMp2s) end return EMp2 end @@ -977,20 +977,20 @@ function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false) 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,"df_mm") + dfock = load2idx(EC,"df_mm") if length(T1) > 0 if EC.options.cc.use_kext - dint1 = load(EC,"dh_mm") + dint1 = load2idx(EC,"dh_mm") R1 = dint1[SP['v'],SP['o']] else R1 = dfock[SP['v'],SP['o']] 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") + int2 = load4idx(EC,"d_vovv") @tensoropt R1[a,i] += int2[a,k,b,c] * T2t[c,b,k,i] end - int2 = load(EC,"d_oovo") + int2 = load4idx(EC,"d_oovo") fov = dfock[SP['o'],SP['v']] @tensoropt begin R1[a,i] += T2t[a,b,i,j] * fov[j,b] @@ -1008,12 +1008,12 @@ function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false) 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") + R2 = load4idx(EC,"d_vvoo") end t1 = print_time(EC,t1,"",2) klcd = ints2(EC,"oovv") t1 = print_time(EC,t1,"",2) - int2 = load(EC,"d_oooo") + int2 = load4idx(EC,"d_oooo") if !dc # I_klij = +T^ij_cd @tensoropt int2[k,l,i,j] += klcd[k,l,c,d] * T2[c,d,i,j] @@ -1071,7 +1071,7 @@ function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false) 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") + int2 = load4idx(EC,"d_vvvv") # T^ij_cd @tensoropt R2[a,b,i,j] += int2[a,b,c,d] * T2[c,d,i,j] t1 = print_time(EC,t1," T^ij_cd",2) @@ -1101,7 +1101,7 @@ function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false) R2r[a,b,i,j] -= xki[k,i] * T2[a,b,k,j] end t1 = print_time(EC,t1,"x_ad T^ij_db -x_ki T^kj_ab",2) - int2 = load(EC,"d_voov") + int2 = load4idx(EC,"d_voov") # \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] # \tilde T^kj_cb @@ -1113,7 +1113,7 @@ function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false) @tensoropt R2r[a,b,i,j] -= klcd[k,l,c,d] * T2[d,a,k,i] * T2t[c,b,l,j] t1 = print_time(EC,t1,"- T^ki_da (T^lj_cb - T^lj_bc)",2) end - int2 = load(EC,"d_vovo") + int2 = load4idx(EC,"d_vovo") @tensoropt begin # - T^kj_cb R2r[a,b,i,j] -= int2[a,k,c,i] * T2[c,b,k,j] @@ -1158,8 +1158,8 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa R1a = Float64[] R1b = Float64[] - dfock = load(EC,"df_mm") - dfockb = load(EC,"df_MM") + dfock = load2idx(EC,"df_mm") + dfockb = load2idx(EC,"df_MM") fij = dfock[SP['o'],SP['o']] fab = dfock[SP['v'],SP['v']] @@ -1168,9 +1168,9 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa if length(T1a) > 0 if EC.options.cc.use_kext - dint1a = load(EC,"dh_mm") + dint1a = load2idx(EC,"dh_mm") R1a = dint1a[SP['v'],SP['o']] - dint1b = load(EC,"dh_MM") + dint1b = load2idx(EC,"dh_MM") R1b = dint1b[SP['V'],SP['O']] else fai = dfock[SP['v'],SP['o']] @@ -1179,16 +1179,16 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa R1a[a,i] := fai[a,i] R1b[a,i] := fAI[a,i] end - d_vovv = load(EC,"d_vovv") + d_vovv = load4idx(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") + d_VOVV = load4idx(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") + d_vOvV = load4idx(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") + d_oVvV = load4idx(EC,"d_oVvV") @tensoropt R1b[A,I] += d_oVvV[k,A,d,B] * T2ab[d,B,k,I] d_oVvV = nothing t1 = print_time(EC,t1,"``R_a^i += v_{ak}^{bd} T_{bd}^{ik}``",2) @@ -1203,18 +1203,18 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa end t1 = print_time(EC,t1,"``R_a^i += f_j^b T_{ab}^{ij}``",2) if n_occ_orbs(EC) > 0 - d_oovo = load(EC,"d_oovo") + d_oovo = load4idx(EC,"d_oovo") @tensoropt R1a[a,i] -= d_oovo[k,j,d,i] * T2a[a,d,j,k] d_oovo = nothing end if n_occb_orbs(EC) > 0 - d_OOVO = load(EC,"d_OOVO") + d_OOVO = load4idx(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") + d_oOoV = load4idx(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") + d_oOvO = load4idx(EC,"d_oOvO") @tensoropt R1b[A,I] -= d_oOvO[k,J,d,I] * T2ab[d,A,k,J] end t1 = print_time(EC,t1,"``R_a^i -= v_{kj}^{di} T_{ad}^{jk}``",2) @@ -1226,15 +1226,15 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa R2b = zeros(nvirtb, nvirtb, noccb, noccb) R2ab = zeros(nvirt, nvirtb, nocc, noccb) else - d_vvoo = load(EC,"d_vvoo") + d_vvoo = load4idx(EC,"d_vvoo") R2a = deepcopy(d_vvoo) @tensoropt R2a[a,b,i,j] -= d_vvoo[b,a,i,j] d_vvoo = nothing - d_VVOO = load(EC,"d_VVOO") + d_VVOO = load4idx(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") + R2ab = load4idx(EC,"d_vVoO") end #ladder terms @@ -1343,13 +1343,13 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa (x1a, x1b, x1ab) = (nothing, nothing, nothing) t1 = print_time(EC,t1,"kext",2) else - d_vvvv = load(EC,"d_vvvv") + d_vvvv = load4idx(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") + d_VVVV = load4idx(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") + d_vVvV = load4idx(EC,"d_vVvV") @tensoropt R2ab[a,B,i,J] += d_vVvV[a,B,c,D] * T2ab[c,D,i,J] d_vVvV = nothing t1 = print_time(EC,t1,"``R_{ab}^{ij} += v_{ab}^{cd} T_{cd}^{ij}``",2) @@ -1361,9 +1361,9 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa 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") + x_klij = load4idx(EC,"d_oooo") + x_KLIJ = load4idx(EC,"d_OOOO") + x_kLiJ = load4idx(EC,"d_oOoO") if !linearized dcfac = dc ? 0.5 : 1.0 oovv = ints2(EC,"oovv") @@ -1484,24 +1484,24 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa t1 = print_time(EC,t1,"``R_{ab}^{ij} += x_a^c T_{cb}^{ij} - x_k^i T_{ab}^{kj}``",2) #ph-ab-ladder if n_occb_orbs(EC) > 0 - d_vOvO = load(EC,"d_vOvO") + d_vOvO = load4idx(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") + d_oVoV = load4idx(EC,"d_oVoV") @tensoropt R2ab[a,B,i,J] -= d_oVoV[k,B,i,C] * T2ab[a,C,k,J] d_oVoV = nothing t1 = print_time(EC,t1,"``R_{aB}^{iJ} -= v_{aK}^{cJ} T_{cB}^{iK}``",2) end #ring terms - A_d_voov = load(EC,"d_voov") - permutedims(load(EC,"d_vovo"),(1,2,4,3)) + A_d_voov = load4idx(EC,"d_voov") - permutedims(load4idx(EC,"d_vovo"),(1,2,4,3)) @tensoropt begin 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 A_d_voov = nothing t1 = print_time(EC,t1,"``R_{ab}^{ij} += \\bar v_{bk}^{jc} T_{ac}^{ik}``",2) - d_vOoV = load(EC,"d_vOoV") + d_vOoV = load4idx(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] @@ -1511,14 +1511,14 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa @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 - A_d_VOOV = load(EC,"d_VOOV") - permutedims(load(EC,"d_VOVO"),(1,2,4,3)) + A_d_VOOV = load4idx(EC,"d_VOOV") - permutedims(load4idx(EC,"d_VOVO"),(1,2,4,3)) @tensoropt begin 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 A_d_VOOV = nothing t1 = print_time(EC,t1,"``R_{AB}^{IJ} += \\bar v_{BK}^{JC} T_{AC}^{IK}``",2) - d_oVvO = load(EC,"d_oVvO") + d_oVvO = load4idx(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] @@ -1598,8 +1598,8 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, T3a, T3b, T3aab, T3 R1a = zeros(nvirt,nocc) R1b = zeros(nvirtb,noccb) - dfock = load(EC,"df_mm") - dfockb = load(EC,"df_MM") + dfock = load2idx(EC,"df_mm") + dfockb = load2idx(EC,"df_MM") fij = dfock[SP['o'],SP['o']] fab = dfock[SP['v'],SP['v']] @@ -1954,13 +1954,13 @@ end Calculate coupled cluster amplitudes. Exact specification of the method is given by `method`. - Returns an energies `NamedTuple` with the following fields: - - `E` - correlation energy - - `ESS` - same-spin component - - `EOS` - opposite-spin component - - `EO` - open-shell component (defined as ``E_{αα} - E_{ββ}``) - - `EIAS` - internal-active singles (for 2D methods) - - `EW` - singlet/triplet energy contribution (for 2D methods) + Returns energies `::OutDict` with the following keys: + - `"E"` - correlation energy + - `"ESS"` - same-spin component + - `"EOS"` - opposite-spin component + - `"EO"` - open-shell component (defined as ``E_{αα} - E_{ββ}``) + - `"EIAS"` - internal-active singles (for 2D methods) + - `"EW"` - singlet/triplet energy contribution (for 2D methods) """ function calc_cc(EC::ECInfo, method::ECMethod) dc = (method.theory[1:2] == "DC") @@ -2020,7 +2020,7 @@ function calc_cc(EC::ECInfo, method::ECMethod) active = oss_active_orbitals(EC) T1α = first(singles) T1β = last(singles) - W = load(EC,"2d_ccsd_W")[1] + W = load1idx(EC,"2d_ccsd_W")[1] Eias = - W * Amps[T1α][active.ua,active.ta] * Amps[T1β][active.tb,active.ub] end end @@ -2030,22 +2030,20 @@ function calc_cc(EC::ECInfo, method::ECMethod) perform!(diis, Amps, Res) save_current_doubles(EC, Amps[doubles]...) En2 = calc_doubles_energy(EC, Amps[doubles]...) - En = En2.E + En = En2["E"] if do_sing save_current_singles(EC, Amps[singles]...) En1 = calc_singles_energy(EC, Amps[singles]...) - En += En1.E + En += En1["E"] end - ΔE = En - Eh.E + ΔE = En - Eh["E"] NormR = NormR1 + NormR2 NormT = 1.0 + NormT1 + NormT2 if method.exclevel[3] == :full NormR += NormR3 NormT += NormT3 end - tt = (time_ns() - t0)/10^9 - @printf "%3i %12.8f %12.8f %12.8f %10.2e %8.2f \n" it NormT Eh.E ΔE NormR tt - flush(stdout) + output_iteration(it, NormR, time_ns() - t0, NormT, Eh["E"], ΔE) if NormR < EC.options.cc.thr converged = true break @@ -2060,16 +2058,15 @@ function calc_cc(EC::ECInfo, method::ECMethod) try2save_doubles!(EC, Amps[doubles]...) println() if method.exclevel[3] == :full - @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f Sq.Norm of T3: %12.8f \n" NormT1 NormT2 NormT3 + output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2), "T3"=>sqrt(NormT3)]) else - @printf "Sq.Norm of T1: %12.8f Sq.Norm of T2: %12.8f \n" NormT1 NormT2 + output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2)]) end println() - flush(stdout) if has_prefix(method, "2D") - ene = Eh.E + Eias - W = load(EC,"2d_ccsd_W")[1] - Eh = (; Eh..., E=ene, EIAS=Eias, EW=W) + ene = Eh["E"] + Eias + W = load1idx(EC,"2d_ccsd_W")[1] + push!(Eh, "EIAS"=>Eias, "EW"=>W, "E"=>ene) end return Eh end @@ -2122,11 +2119,11 @@ function calc_ccsdt(EC::ECInfo, useT3=false, cc3=false) t1 = print_time(EC, t1, "R3", 2) NormT1 = calc_singles_norm(T1) NormT2 = calc_doubles_norm(T2) - T3 = load(EC, "T_XXX") + T3 = load3idx(EC, "T_XXX") NormT3 = calc_deco_triples_norm(T3) NormR1 = calc_singles_norm(R1) NormR2 = calc_doubles_norm(R2) - R3 = load(EC, "R_XXX") + R3 = load3idx(EC, "R_XXX") NormR3 = calc_deco_triples_norm(R3) Eh = calc_hylleraas(EC, T1, T2, R1, R2) T1 += update_singles(EC, R1) @@ -2136,21 +2133,18 @@ function calc_ccsdt(EC::ECInfo, useT3=false, cc3=false) save!(EC, "T_XXX", T3) En1 = calc_singles_energy(EC, T1) En2 = calc_doubles_energy(EC, T2) - En = En1.E + En2.E - ΔE = En - Eh.E + En = En1["E"] + En2["E"] + ΔE = En - Eh["E"] 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.E ΔE NormR tt - flush(stdout) + output_iteration(it, NormR, time_ns() - t0, NormT, Eh["E"], ΔE) if NormR < EC.options.cc.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 + output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2), "T3"=>sqrt(NormT3)]) println() - flush(stdout) return Eh end @@ -2164,9 +2158,9 @@ 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") - Txyz = load(EC, "T_XXX") + Txyz = load3idx(EC, "T_XXX") - U = load(EC, "C_voX") + U = load3idx(EC, "C_voX") # println(size(U)) @tensoropt Boo[i,j,P,X] := ovP[i,a,P] * U[a,j,X] @@ -2182,7 +2176,7 @@ 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, "df_mm") + dfock = load2idx(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])) @@ -2356,11 +2350,11 @@ end """ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false) t1 = time_ns() - UvoX = load(EC, "C_voX") + UvoX = load3idx(EC, "C_voX") #display(UvoX) #load decomposed amplitudes - T3_XYZ = load(EC, "T_XXX") + T3_XYZ = load3idx(EC, "T_XXX") #display(T3_XYZ) #load df coeff @@ -2371,7 +2365,7 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false) #load dressed fock matrices SP = EC.space - dfock = load(EC, "df_mm") + dfock = load2idx(EC, "df_mm") dfoo = dfock[SP['o'], SP['o']] dfov = dfock[SP['o'], SP['v']] dfvv = dfock[SP['v'], SP['v']] diff --git a/src/cc_lagrange.jl b/src/cc_lagrange.jl index 403929b..7b504be 100644 --- a/src/cc_lagrange.jl +++ b/src/cc_lagrange.jl @@ -1199,9 +1199,7 @@ function calc_lm_cc(EC::ECInfo, method::ECMethod) 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) + output_iteration(it, NormR, time_ns()-t0, NormLM, ΛTNorm) if NormR < EC.options.cc.thr converged = true break @@ -1215,7 +1213,6 @@ function calc_lm_cc(EC::ECInfo, method::ECMethod) 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 + output_norms(["LM1"=>sqrt(NormLM1), "LM2"=>sqrt(NormLM2)]) println() - flush(stdout) end \ No newline at end of file diff --git a/src/cc_triples.jl b/src/cc_triples.jl index 716ff7a..cdba3fc 100644 --- a/src/cc_triples.jl +++ b/src/cc_triples.jl @@ -5,7 +5,7 @@ Calculate (T) correction for [Λ][U]CCSD(T) - Return ( `ET3`=(T)-energy, `ET3b`=[T]-energy)) `NamedTuple`. + Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`. If `save_t3` is true, the T3 amplitudes are saved in `T_vvvooo` file (only for closed-shell). """ function calc_pertT(EC::ECInfo, method::ECMethod; save_t3=false) @@ -34,7 +34,7 @@ end Calculate (T) correction for closed-shell CCSD. - Return ( `ET3`=(T)-energy, `ET3b`=[T]-energy)) `NamedTuple`. + Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`. """ function calc_pertT_closed_shell(EC::ECInfo; save_t3=false) T1 = load(EC,"T_vo") @@ -140,7 +140,7 @@ function calc_pertT_closed_shell(EC::ECInfo; save_t3=false) fov = load(EC,"f_mm")[EC.space['o'],EC.space['v']] @tensoropt En3 += fov[i,a] * IntY[a,i] En3 += Enb3 - return (ET3=En3, ET3b=Enb3) + return OutDict("ET3"=>En3, "ET3b"=>Enb3) end """ @@ -150,7 +150,7 @@ end The amplitudes are stored in `T_vvoo` file, and the Lagrangian multipliers are stored in `U_vvoo` file. - Return ( `ET3`=(T) energy, `ET3b`=[T] energy) `NamedTuple`. + Return ( `"ET3"`=(T) energy, `"ET3b"`=[T] energy) `OutDict`. """ function calc_ΛpertT_closed_shell(EC::ECInfo) T1 = load(EC,"T_vo") @@ -276,7 +276,7 @@ function calc_ΛpertT_closed_shell(EC::ECInfo) fov = load(EC,"f_mm")[EC.space['o'],EC.space['v']] @tensoropt En3 += fov[i,a] * IntY[a,i] En3 += Enb3 - return (ET3=En3, ET3b=Enb3) + return OutDict("ET3"=>En3, "ET3b"=>Enb3) end """ @@ -284,27 +284,27 @@ end Calculate (T) correction for UCCSD. - Return ( `ET3`=(T)-energy, `ET3b`=[T]-energy)) `NamedTuple`. + Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`. """ function calc_pertT_unrestricted(EC::ECInfo) T1a = load(EC,"T_vo") T2 = load(EC,"T_vvoo") - En3a, Enb3a = calc_pertT_samespin(EC, T1a, T2, :α) + En3a, Enb3a = values(calc_pertT_samespin(EC, T1a, T2, :α)) T1b = load(EC,"T_VO") T2ba = permutedims(load(EC,"T_vVoO"), [2,1,4,3]) - En3ab, Enb3ab = calc_pertT_mixedspin(EC, T1a, T2, T1b, T2ba, :α) + En3ab, Enb3ab = values(calc_pertT_mixedspin(EC, T1a, T2, T1b, T2ba, :α)) T2ba = nothing T2 = load(EC,"T_VVOO") - En3b, Enb3b = calc_pertT_samespin(EC, T1b, T2, :β) + En3b, Enb3b = values(calc_pertT_samespin(EC, T1b, T2, :β)) T2ab = load(EC,"T_vVoO") - En3ba, Enb3ba = calc_pertT_mixedspin(EC, T1b, T2, T1a, T2ab, :β) + En3ba, Enb3ba = values(calc_pertT_mixedspin(EC, T1b, T2, T1a, T2ab, :β)) En3 = En3a + En3b + En3ab + En3ba Enb3 = Enb3a + Enb3b + Enb3ab + Enb3ba - return (ET3=En3, ET3b=Enb3) + return OutDict("ET3"=>En3, "ET3b"=>Enb3) end """ @@ -312,32 +312,32 @@ end Calculate (T) correction for ΛUCCSD(T). - Return ( `ET3`=(T)-energy, `ET3b`=[T]-energy)) `NamedTuple`. + Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`. """ function calc_ΛpertT_unrestricted(EC::ECInfo) U1a = load(EC,"U_vo") U1b = load(EC,"U_VO") T2 = load(EC,"T_vvoo") U2 = load(EC,"U_vvoo") - En3a, Enb3a = calc_ΛpertT_samespin(EC, T2, U1a, U2, :α) + En3a, Enb3a = values(calc_ΛpertT_samespin(EC, T2, U1a, U2, :α)) T2ba = permutedims(load(EC,"T_vVoO"), [2,1,4,3]) U2ba = permutedims(load(EC,"U_vVoO"), [2,1,4,3]) - En3ab, Enb3ab = calc_ΛpertT_mixedspin(EC, T2, T2ba, U1a, U2, U1b, U2ba, :α) + En3ab, Enb3ab = values(calc_ΛpertT_mixedspin(EC, T2, T2ba, U1a, U2, U1b, U2ba, :α)) T2ba = nothing U2ba = nothing T2 = load(EC,"T_VVOO") U2 = load(EC,"U_VVOO") - En3b, Enb3b = calc_ΛpertT_samespin(EC, T2, U1b, U2, :β) + En3b, Enb3b = values(calc_ΛpertT_samespin(EC, T2, U1b, U2, :β)) T2ab = load(EC,"T_vVoO") U2ab = load(EC,"U_vVoO") - En3ba, Enb3ba = calc_ΛpertT_mixedspin(EC, T2, T2ab, U1b, U2, U1a, U2ab, :β) + En3ba, Enb3ba = values(calc_ΛpertT_mixedspin(EC, T2, T2ab, U1b, U2, U1a, U2ab, :β)) En3 = En3a + En3b + En3ab + En3ba Enb3 = Enb3a + Enb3b + Enb3ab + Enb3ba - return (ET3=En3, ET3b=Enb3) + return OutDict("ET3"=>En3, "ET3b"=>Enb3) end """ @@ -346,7 +346,7 @@ end Calculate same-spin (T) correction for UCCSD(T) (i.e., ααα or βββ). `spin` ∈ (:α,:β) - Return ( `ET3`=(T)-energy, `ET3b`=[T]-energy)) `NamedTuple`. + Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`. """ function calc_pertT_samespin(EC::ECInfo, T1, T2, spin::Symbol) @assert spin ∈ (:α,:β) "spin must be :α or :β" @@ -426,7 +426,7 @@ function calc_pertT_samespin(EC::ECInfo, T1, T2, spin::Symbol) fov = load(EC,"f_"*m*m)[SP[o],SP[v]] @tensoropt En3 += 0.5 * (fov[i,a] * IntY[a,i]) En3 += Enb3 - return (ET3=En3, ET3b=Enb3) + return OutDict("ET3"=>En3, "ET3b"=>Enb3) end """ @@ -438,7 +438,7 @@ end `T1` and `T2` are same-`spin` amplitudes, `T1os` are opposite-`spin` amplitudes, and `T2mix` are mixed-spin amplitudes with the *second* electron being `spin`, i.e., Tβα for `spin == :α` and Tαβ for `spin == :β`. - Return ( `ET3`=(T)-energy, `ET3b`=[T]-energy)) `NamedTuple`. + Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`. """ function calc_pertT_mixedspin(EC::ECInfo, T1, T2, T1os, T2mix, spin::Symbol) @assert spin ∈ (:α,:β) "spin must be :α or :β" @@ -564,7 +564,7 @@ function calc_pertT_mixedspin(EC::ECInfo, T1, T2, T1os, T2mix, spin::Symbol) fOV = load(EC,"f_"*M*M)[SP[O],SP[V]] @tensoropt En3 += 0.5 * (fOV[I,A] * IntYos[A,I]) En3 += Enb3 - return (ET3=En3, ET3b=Enb3) + return OutDict("ET3"=>En3, "ET3b"=>Enb3) end """ @@ -573,7 +573,7 @@ end Calculate same-spin (T) correction for ΛUCCSD(T) (i.e., ααα or βββ). `spin` ∈ (:α,:β) - Return ( `ET3`=(T)-energy, `ET3b`=[T]-energy)) `NamedTuple`. + Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`. """ function calc_ΛpertT_samespin(EC::ECInfo, T2, U1, U2, spin::Symbol) @assert spin ∈ (:α,:β) "spin must be :α or :β" @@ -684,7 +684,7 @@ function calc_ΛpertT_samespin(EC::ECInfo, T2, U1, U2, spin::Symbol) fov = load(EC,"f_"*m*m)[SP[o],SP[v]] @tensoropt En3 += 0.5 * (fov[i,a] * IntY[a,i]) En3 += Enb3 - return (ET3=En3, ET3b=Enb3) + return OutDict("ET3"=>En3, "ET3b"=>Enb3) end """ @@ -698,7 +698,7 @@ end and `U2mix`/`T2mix` are mixed-spin Lagrange multipliers/amplitudes with the *second* electron being `spin`, i.e., Tβα for `spin == :α` and Tαβ for `spin == :β`. - Return ( `ET3`=(T)-energy, `ET3b`=[T]-energy)) `NamedTuple`. + Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`. """ function calc_ΛpertT_mixedspin(EC::ECInfo, T2, T2mix, U1, U2, U1os, U2mix, spin::Symbol) @assert spin ∈ (:α,:β) "spin must be :α or :β" @@ -881,5 +881,5 @@ function calc_ΛpertT_mixedspin(EC::ECInfo, T2, T2mix, U1, U2, U1os, U2mix, spin fOV = load(EC,"f_"*M*M)[SP[O],SP[V]] @tensoropt En3 += 0.5 * (fOV[I,A] * IntYos[A,I]) En3 += Enb3 - return (ET3=En3, ET3b=Enb3) + return OutDict("ET3"=>En3, "ET3b"=>Enb3) end diff --git a/src/ccdriver.jl b/src/ccdriver.jl index 288385a..a0f87b2 100644 --- a/src/ccdriver.jl +++ b/src/ccdriver.jl @@ -4,7 +4,7 @@ Module for coupled-cluster drivers. """ module CCDriver -using Printf +using ..ElemCo.Outputs using ..ElemCo.Utils using ..ElemCo.ECInfos using ..ElemCo.ECMethods @@ -40,7 +40,7 @@ function ccdriver(EC::ECInfo, method; fcidump="", occa="-", occb="-") setup_space_fd!(EC) closed_shell = is_closed_shell(EC) - energies = NamedTuple() + energies = OutDict() energies = eval_hf_energy(EC, energies, closed_shell) ecmethod = ECMethod(method) @@ -80,7 +80,7 @@ function dfccdriver(EC::ECInfo, method) setup_space_system!(EC) closed_shell = (EC.space['o'] == EC.space['O']) - energies = NamedTuple() + energies = OutDict() energies, unrestricted_orbs = eval_df_mo_integrals(EC, energies) t1 = time_ns() space_save = save_space(EC) @@ -144,21 +144,21 @@ function check_fcidump(EC::ECInfo, fcidump) end """ - eval_hf_energy(EC::ECInfo, energies::NamedTuple, closed_shell) + eval_hf_energy(EC::ECInfo, energies::OutDict, closed_shell) Evaluate the Hartree-Fock energy for the integrals in `EC.fd`. - Return the updated `energies::NamedTuple` with the Hartree-Fock energy (field `HF`). + Return the updated `energies::OutDict` with the Hartree-Fock energy (field `HF`). """ -function eval_hf_energy(EC::ECInfo, energies::NamedTuple, closed_shell) +function eval_hf_energy(EC::ECInfo, energies::OutDict, closed_shell) t1 = time_ns() calc_fock_matrix(EC, closed_shell) EHF = calc_HF_energy(EC, closed_shell) hfname = closed_shell ? "HF" : "UHF" - @printf "%s energy: %16.12f \n" hfname EHF + output_E_method(EHF, hfname, "energy:") t1 = print_time(EC, t1, "$hfname energy", 1) println() - flush(stdout) - return (; energies..., HF=EHF) + flush_output() + return merge(energies, "HF"=>(EHF, "$hfname energy")) end """ @@ -184,79 +184,80 @@ function checkset_unrestricted_closedshell!(ecmethod::ECMethod, closed_shell, un end """ - output_energy(EC::ECInfo, En::NamedTuple, energies::NamedTuple, mname; print=true) + output_energy(EC::ECInfo, En::OutDict, energies::OutDict, mname; print=true) - Print the energy components and return the updated `energies::NamedTuple` with - correction to the correlation energy (`mname*"correction"`, e.g., ΔMP2, if available), - same-spin(`mname*"SS"`), opposite-spin(`mname*"OS"`), open-shell(`mname*"O"`) components, - SCS energy (`"SCS"*mname`), correlation energy (`mname*"c"`) and - the total energy (field `mname`) (with `-` in `mname` replaced by `_`). + Print the energy components and return the updated `energies::OutDict` with + correction to the correlation energy (`mname*"-correction"`, e.g., ΔMP2, if available), + same-spin(`mname*"-SS"`), opposite-spin(`mname*"-OS"`), open-shell(`mname*"-O"`) components, + SCS energy (`"SCS-"*mname`), correlation energy (`mname*"c"`) and + the total energy (field `mname`). """ -function output_energy(EC::ECInfo, En::NamedTuple, energies::NamedTuple, mname; print=true) - meth = replace(mname, "-" => "_") - enecor = En.E - enetot = En.E+energies.HF +function output_energy(EC::ECInfo, En::OutDict, energies::OutDict, mname; print=true) + enecor = En["E"] + enetot = En["E"]+energies["HF"] + energies_out = copy(energies) if print - @printf "%s correlation energy: \t%16.12f \n" mname enecor - @printf "%s total energy: \t%16.12f \n" mname enetot + output_E_method(enecor, mname, "correlation energy:") + output_E_method(enetot, mname, "total energy: ") println() - flush(stdout) end - if haskey(En, :Ecorrection) - ecorrect = En.E + En.Ecorrection - ecorrectot = En.E + En.Ecorrection + energies.HF + if haskey(En, "E-correction") + ecorrect = En["E"] + En["E-correction"] + ecorrectot = En["E"] + En["E-correction"] + energies["HF"] if print - @printf "%s corrected correlation energy: \t%16.12f \n" mname ecorrect - @printf "%s corrected total energy: \t%16.12f \n" mname ecorrectot + output_E_method(ecorrect, mname, "corrected correlation energy:") + output_E_method(ecorrectot, mname, "corrected total energy: ") println() end - energies = (; energies..., Symbol(meth*"correction")=>En.Ecorrection) + push!(energies_out, mname*"-correction" => (En["E-correction"], "correction to the correlation energy")) end - if haskey(En, :Expect) - enecor = En.Expect - enetot = En.Expect+energies.HF + if haskey(En, "Expect") + enecor = En["Expect"] + enetot = En["Expect"]+energies["HF"] if print - @printf "%s correlation expectation energy: \t%16.12f \n" mname enecor - @printf "%s total expectation energy: \t%16.12f \n" mname enetot + output_E_method(enecor, mname, "correlation expectation energy:") + output_E_method(enetot, mname, "total expectation energy: ") println() - flush(stdout) end - energies = (; energies..., Symbol(meth*"expect")=>En.Expect) + push!(energies_out, mname*"-expect" => (En["Expect"], "correlation expectation energy")) end - if haskey(En, :ESS) && haskey(En, :EOS) && haskey(En, :EO) + if haskey(En, "ESS") && haskey(En, "EOS") && haskey(En, "EO") # SCS - energies = (; energies..., Symbol(meth*"SS")=>En.ESS, Symbol(meth*"OS")=>En.EOS, Symbol(meth*"O")=>En.EO) - methodroot = replace(method_name(ECMethod(mname), root=true), "-" => "_") + push!(energies_out, mname*"-SS"=>(En["ESS"], "same-spin component to the energy"), + mname*"-OS"=>(En["EOS"], "opposite-spin component to the energy"), + mname*"-O"=>(En["EO"], "open-shell component to the energy")) + methodroot = method_name(ECMethod(mname), root=true) # calc SCS energy (if available) if hasfield(ECInfos.CcOptions, Symbol(lowercase(methodroot)*"_ssfac")) # get SCS factors (e.g., mp2_ssfac, ccsd_ssfac, dcsd_ssfac) ssfac = getfield(EC.options.cc, Symbol(lowercase(methodroot)*"_ssfac")) osfac = getfield(EC.options.cc, Symbol(lowercase(methodroot)*"_osfac")) ofac = getfield(EC.options.cc, Symbol(lowercase(methodroot)*"_ofac")) - ΔE = En.E - En.ESS - En.EOS - enescs = energies.HF + ΔE + En.ESS*ssfac + En.EOS*osfac + En.EO*ofac + ΔE = En["E"] - En["ESS"] - En["EOS"] + enescs = energies["HF"] + ΔE + En["ESS"]*ssfac + En["EOS"]*osfac + En["EO"]*ofac if print - @printf "SCS-%s total energy: \t%16.12f \n" mname enescs + output_E_method(enescs, "SCS-"*mname, "total energy:") println() - flush(stdout) end - energies = (; energies..., Symbol("SCS"*meth)=>enescs) + push!(energies_out, "SCS-"*mname=>(enescs, "SCS-$mname energy")) end end - return (; energies..., Symbol(meth*"c")=>enecor, Symbol(meth)=>enetot) + push!(energies_out, mname*"c"=>(enecor, "$mname correlation energy"), + mname=>(enetot, "$mname total energy")) + return energies_out end """ - eval_mp2_energy(EC::ECInfo, energies::NamedTuple, closed_shell, restricted) + eval_mp2_energy(EC::ECInfo, energies::OutDict, closed_shell, restricted) Evaluate the MP2 energy for the integrals in `EC.fd`. Fock matrix and HF energy must be calculated before. - Return the updated `energies::NamedTuple` with - same-spin(`MP2SS`), opposite-spin(`MP2OS`), open-shell(`MP2O`) components, - SCS-MP2 energy (`SCSMP2`), correlation energy (`MP2c`) and + Return the updated `energies::OutDict` with + same-spin(`MP2-SS`), opposite-spin(`MP2-OS`), open-shell(`MP2-O`) components, + SCS-MP2 energy (`SCS-MP2`), correlation energy (`MP2c`) and the MP2 energy (field `MP2`). """ -function eval_mp2_energy(EC::ECInfo, energies::NamedTuple, closed_shell, restricted) +function eval_mp2_energy(EC::ECInfo, energies::OutDict, closed_shell, restricted) t1 = time_ns() if closed_shell EMp2 = calc_MP2(EC) @@ -277,45 +278,47 @@ function eval_mp2_energy(EC::ECInfo, energies::NamedTuple, closed_shell, restric end """ - output_2d_energy(EC::ECInfo, En, energies::NamedTuple, method; print=true) + output_2d_energy(EC::ECInfo, En::OutDict, energies::OutDict, method; print=true) - Print the energy components for 2D methods and return the updated `energies::NamedTuple` with + Print the energy components for 2D methods and return the updated `energies::OutDict` with singlet(`"SING"*method`), triplet(`"TRIP"*method`), singlet correlation(`"SING"*method*"c"`) and - triplet correlation(`"TRIP"*method*"c"`) components (with `-` in `method` replaced by `_`). + triplet correlation(`"TRIP"*method*"c"`) components. """ -function output_2d_energy(EC::ECInfo, En, energies::NamedTuple, method; print=true) - meth = replace(method, "-" => "_") - enecors = En.E + En.EW - enecort = En.E - En.EW - enetots = enecors + energies.HF - enetott = enecort + energies.HF - @printf "%s singlet total energy: \t%16.12f \n" method enetots - @printf "%s triplet total energy: \t%16.12f \n" method enetott - @printf "%s singlet correlation energy: \t%16.12f \n" method enecors - @printf "%s triplet correlation energy: \t%16.12f \n" method enecort - return (; energies..., Symbol("SING"*meth*"c")=>enecors, Symbol("TRIP"*meth*"c")=>enecort, - Symbol("SING"*meth)=>enetots, Symbol("TRIP"*meth)=>enetott) +function output_2d_energy(EC::ECInfo, En::OutDict, energies::OutDict, method; print=true) + enecors = En["E"] + En["EW"] + enecort = En["E"] - En["EW"] + enetots = enecors + energies["HF"] + enetott = enecort + energies["HF"] + output_E_method(enetots, method, "singlet total energy: ") + output_E_method(enetott, method, "triplet total energy: ") + output_E_method(enecors, method, "singlet correlation energy:") + output_E_method(enecort, method, "triplet correlation energy:") + return merge(energies, "SING"*method*"c"=>(enecors,"$method singlet correlation energy"), + "TRIP"*method*"c"=>(enecort,"$method triplet correlation energy"), + "SING"*method=>(enetots,"$method singlet total energy"), + "TRIP"*method=>(enetott,"$method triplet total energy")) end """ - eval_cc_groundstate(EC::ECInfo, ecmethod::ECMethod, energies::NamedTuple; save_pert_t3=false) + eval_cc_groundstate(EC::ECInfo, ecmethod::ECMethod, energies_in::OutDict; save_pert_t3=false) Evaluate the coupled-cluster ground-state energy for the integrals in `EC.fd`. Fock matrix and HF energy must be calculated before. - Return the updated `energies::NamedTuple` with the correlation energy (`method*"c"`) and - the total energy (field `method`) (with `-` in `method` replaced by `_`). + Return the updated `energies::OutDict` with the correlation energy (`method*"c"`) and + the total energy (key `method`). """ -function eval_cc_groundstate(EC::ECInfo, ecmethod::ECMethod, energies::NamedTuple; +function eval_cc_groundstate(EC::ECInfo, ecmethod::ECMethod, energies_in::OutDict; save_pert_t3=false) if ecmethod.exclevel[4] != :none error("no quadruples implemented yet...") end + energies = copy(energies_in) if has_prefix(ecmethod, "SVD") @assert ecmethod.exclevel[3] != :none "Only triples SVD at this point!" return eval_svd_dc_ccsdt(EC, ecmethod, energies) end t1 = time_ns() - EHF = energies.HF + EHF = energies["HF"] main_name = method_name(ecmethod) ECC = calc_cc(EC, ECMethod(main_name)) if has_prefix(ecmethod, "2D") @@ -331,27 +334,29 @@ function eval_cc_groundstate(EC::ECInfo, ecmethod::ECMethod, energies::NamedTupl end if ecmethod.exclevel[3] ∈ [ :pert, :pertiter] - ET3, ET3b = calc_pertT(EC, ecmethod; save_t3=save_pert_t3) + ET3, ET3b = values(calc_pertT(EC, ecmethod; save_t3=save_pert_t3)) println() - @printf "%s[T] total energy: \t%16.12f \n" main_name ECC.E+ET3b+EHF - @printf "%s(T) correlation energy: \t%16.12f \n" main_name ECC.E+ET3 - @printf "%s(T) total energy: \t%16.12f \n" main_name ECC.E+ET3+EHF + output_E_method(ECC["E"]+ET3b+EHF, main_name*"[T]", "total energy: ") + output_E_method(ECC["E"]+ET3, main_name*"(T)", "correlation energy:") + output_E_method(ECC["E"]+ET3+EHF, main_name*"(T)", "total energy: ") println() - energies = (; energies..., T3b=ET3b, T3=ET3, - Symbol(main_name*"_Tc")=>ECC.E+ET3, Symbol(main_name*"_T")=>ECC.E+ET3+EHF) + push!(energies, "[T]"=>(ET3b,"[T] energy contribution"), + "(T)"=>(ET3,"(T) energy contribution"), + main_name*"(T)c"=>(ECC["E"]+ET3,"$main_name(T) correlation energy"), + main_name*"(T)"=>(ECC["E"]+ET3+EHF,"$main_name(T) total energy")) end return energies end """ - eval_svd_dc_ccsdt(EC::ECInfo, ecmethod::ECMethod, energies::NamedTuple) + eval_svd_dc_ccsdt(EC::ECInfo, ecmethod::ECMethod, energies::OutDict) Evaluate the coupled-cluster ground-state energy for the integrals in `EC.fd` using SVD-Triples. Fock matrix and HF energy must be calculated before. - Return the updated `energies::NamedTuple` with the correlation energy (`method*"c"`) and - the total energy (field `method`) (with `-` in `method` replaced by `_`). + Return the updated `energies::OutDict` with the correlation energy (`method*"c"`) and + the total energy (key `method`). """ -function eval_svd_dc_ccsdt(EC::ECInfo, ecmethod::ECMethod, energies::NamedTuple) +function eval_svd_dc_ccsdt(EC::ECInfo, ecmethod::ECMethod, energies::OutDict) ecmethod0 = ECMethod("CCSD(T)") if is_unrestricted(ecmethod) || has_prefix(ecmethod, "R") error("SVD-Triples only implemented for closed-shell methods!") @@ -359,50 +364,51 @@ function eval_svd_dc_ccsdt(EC::ECInfo, ecmethod::ECMethod, energies::NamedTuple) energies = eval_cc_groundstate(EC, ecmethod0, energies, save_pert_t3=EC.options.cc.calc_t3_for_decomposition) main_name = method_name(ecmethod) - EHF = energies.HF + EHF = energies["HF"] t1 = time_ns() cc3 = (ecmethod.exclevel[3] == :pertiter) ECC = CoupledCluster.calc_ccsdt(EC, EC.options.cc.calc_t3_for_decomposition, cc3) - @printf "%s correlation energy: \t%16.12f \n" main_name ECC.E - @printf "%s total energy: \t%16.12f \n" main_name ECC.E+EHF + output_E_method(ECC["E"], main_name, "correlation energy:") + output_E_method(ECC["E"]+EHF, main_name, "total energy: ") t1 = print_time(EC, t1,"SVD-T",1) println() - meth = replace(main_name, "-" => "_") - return (; energies..., Symbol(meth*"c")=>ECC.E, Symbol(meth)=>ECC.E+EHF) + return merge(energies, main_name*"c"=>(ECC["E"], "$main_name correlation energy"), + main_name=>(ECC["E"]+EHF, "$main_name total energy")) end """ - eval_df_mo_integrals(EC::ECInfo, energies::NamedTuple) + eval_df_mo_integrals(EC::ECInfo, energies::OutDict) Evaluate the density-fitted integrals in MO basis and store in the correct file. - Return the reference energy as `HF` field in NamedTuple and + Return the reference energy as `HF` key in OutDict and `true` if the integrals are calculated using unresctricted orbitals. """ -function eval_df_mo_integrals(EC::ECInfo, energies::NamedTuple) +function eval_df_mo_integrals(EC::ECInfo, energies::OutDict) t1 = time_ns() cMO = load_orbitals(EC, EC.options.wf.orb) unrestricted = !is_restricted(cMO) ERef = generate_DF_integrals(EC, cMO) t1 = print_time(EC, t1, "generate DF integrals", 2) cMO = nothing - @printf "Reference energy: \t%16.12f \n" ERef + output_E_method(ERef, "Reference energy:") println() - return (; energies..., HF=ERef), unrestricted + return merge(energies, "HF"=>(ERef,"Reference energy")), unrestricted end """ - eval_dfcc_groundstate(EC::ECInfo, ecmethod::ECMethod, energies::NamedTuple) + eval_dfcc_groundstate(EC::ECInfo, ecmethod::ECMethod, energies_in::OutDict) Evaluate the coupled-cluster ground-state energy for the DF integrals, which have to be calculated before. - Return the updated `energies::NamedTuple` with the correlation energy (`method*"c"`) and - the total energy (field `method`) (with `-` in `method` replaced by `_`). + Return the updated `energies::OutDict` with the correlation energy (`method*"c"`) and + the total energy (key `method`). """ -function eval_dfcc_groundstate(EC::ECInfo, ecmethod::ECMethod, energies::NamedTuple) +function eval_dfcc_groundstate(EC::ECInfo, ecmethod::ECMethod, energies_in::OutDict) t1 = time_ns() + energies = copy(energies_in) if ecmethod.exclevel[3] != :none error("no triples implemented yet...") end @@ -422,14 +428,14 @@ function eval_dfcc_groundstate(EC::ECInfo, ecmethod::ECMethod, energies::NamedTu end """ - eval_dmrg_groundstate(EC::ECInfo, energies::NamedTuple) + eval_dmrg_groundstate(EC::ECInfo, energies::OutDict) Evaluate the DMRG ground-state energy for the integrals in `EC.fd`. HF energy must be calculated before. - Return the updated `energies::NamedTuple` with the correlation energy (`"DMRGc"`) and - the total energy (field `DMRG`). + Return the updated `energies::OutDict` with the correlation energy (`"DMRGc"`) and + the total energy (key `"DMRG"`). """ -function eval_dmrg_groundstate(EC::ECInfo, energies::NamedTuple) +function eval_dmrg_groundstate(EC::ECInfo, energies::OutDict) t1 = time_ns() ECC = calc_dmrg(EC) energies = output_energy(EC, ECC, energies, "DMRG") diff --git a/src/cctools.jl b/src/cctools.jl index b696c44..ac46a64 100644 --- a/src/cctools.jl +++ b/src/cctools.jl @@ -60,11 +60,11 @@ end function calc_HF_energy(EC::ECInfo, closed_shell) SP = EC.space if closed_shell - ϵo = load(EC,"e_m")[SP['o']] + ϵo = load1idx(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']] + ϵo = load1idx(EC,"e_m")[SP['o']] + ϵob = load1idx(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 @@ -129,14 +129,14 @@ end """ function spin_project_amplitudes(EC::ECInfo, with_singles=true) if with_singles - T1a = load(EC, "T_vo") - T1b = load(EC, "T_VO") + T1a = load2idx(EC, "T_vo") + T1b = load2idx(EC, "T_VO") else T1a = T1b = [] end - T2a = load(EC, "T_vvoo") - T2b = load(EC, "T_VVOO") - T2ab = load(EC, "T_vVoO") + T2a = load4idx(EC, "T_vvoo") + T2b = load4idx(EC, "T_VVOO") + T2ab = load4idx(EC, "T_vVoO") spin_project!(EC, T1a, T1b, T2a, T2b, T2ab) if with_singles save!(EC, "T_vo", T1a) @@ -155,7 +155,7 @@ end if `fock_only` is true, the energy will be calculated using only non-dressed fock matrix. Returns total energy, SS, OS, and Openshell (0.0) contributions - as a NamedTuple (`E`, `ESS`, `EOS`, `EO`). + as `OutDict` with keys (`E`, `ESS`, `EOS`, `EO`). """ function calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false) SP = EC.space @@ -167,8 +167,8 @@ function calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false) if !file_exists(EC, "dfc_ov") || !file_exists(EC, "dfe_ov") error("Files dfc_ov and dfe_ov are required in calc_singles_energy_using_dfock!") end - dfockc_ov = load(EC, "dfc_ov") - dfocke_ov = load(EC, "dfe_ov") + dfockc_ov = load2idx(EC, "dfc_ov") + dfocke_ov = load2idx(EC, "dfe_ov") @tensoropt begin ET1d = T1[a,i] * dfockc_ov[i,a] ET1ex = T1[a,i] * dfocke_ov[i,a] @@ -177,10 +177,10 @@ function calc_singles_energy_using_dfock(EC::ECInfo, T1; fock_only=false) ET1OS = ET1d ET1 = ET1SS + ET1OS end - fov = load(EC,"f_mm")[SP['o'],SP['v']] + fov = load2idx(EC,"f_mm")[SP['o'],SP['v']] @tensoropt ET1 += 2.0*(fov[i,a] * T1[a,i]) end - return (E=ET1, ESS=ET1SS, EOS=ET1OS, EO=0.0) + return OutDict("E"=>ET1, "ESS"=>ET1SS, "EOS"=>ET1OS, "EO"=>0.0) end @@ -357,7 +357,7 @@ function update_deco_doubles(EC, R2; use_shift=true) else shift = use_shift ? EC.options.cc.shiftp : 0.0 ΔT2 = deepcopy(R2) - ϵX = load(EC,"e_X") + ϵX = load1idx(EC,"e_X") for I ∈ CartesianIndices(ΔT2) X,Y = Tuple(I) ΔT2[I] /= -(ϵX[X] + ϵX[Y] + shift) @@ -379,7 +379,7 @@ end 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") + ϵX = load1idx(EC,"e_X") for I ∈ CartesianIndices(ΔT3) X,Y,Z = Tuple(I) ΔT3[I] /= (ϵX[X] + ϵX[Y] + ϵX[Z] + shift) diff --git a/src/descdict.jl b/src/descdict.jl new file mode 100644 index 0000000..b3f14a8 --- /dev/null +++ b/src/descdict.jl @@ -0,0 +1,352 @@ +""" + DescDict + +A module for an ordered descriptive dictionary. + +The module provides the `ODDict` type, which is an ordered dictionary that stores a description +for each key-value pair. +""" +module DescDict + +export ODDict, getdescription, setdescription!, descriptions +export last_key, last_value + +""" + ODDict{K, V} + +An ordered descriptive dictionary that maps keys of type `K` to values of type `V`. +Additionally, it stores a description of each key-value pair in the form of a string. + +The values are stored in an ordered dictionary, which means that the order of the key-value +pairs is preserved. + +### Examples + +```julia +julia> dict = ODDict("a" => 1, "b" => 2) +ODDict{String, Int64} + a => 1 () + b => 2 () + +julia> dict["a"] +1 + +julia> dict["c"] = 3 +3 + +julia> push!(dict, "d" => 4) +ODDict{String, Int64} + a => 1 () + b => 2 () + c => 3 () + d => 4 () + +julia> dict["a"] = (5, "this is a") +(5, "this is a") + +julia> dict +ODDict{String, Int64} + a => 5 (this is a) + b => 2 () + c => 3 () + d => 4 () + +julia> push!(dict, "a" => (5,"this is a"), "e" => (6,"this is e")) +ODDict{String, Int64} + b => 2 () + c => 3 () + d => 4 () + a => 5 (this is a) + e => 6 (this is e) +``` +""" +mutable struct ODDict{K, V} <: AbstractDict{K, V} + keys::Vector{K} + values::Vector{V} + descriptions::Vector{String} + function ODDict(keys::Vector{K}, values::Vector{V}, descriptions::Vector{String}) where {K, V} + if length(keys) != length(values) || length(keys) != length(descriptions) + throw(ArgumentError("Length of keys, values, and descriptions must be the same")) + end + new{K, V}(keys, values, descriptions) + end +end + +function ODDict{K, V}(pairs::Pair{K, V}...) where {K, V} + keys = K[] + values = V[] + descriptions = String[] + for (key, value) in pairs + push!(keys, key) + push!(values, value) + push!(descriptions, "") + end + return ODDict(keys, values, descriptions) +end + +function ODDict{K, V}(pairs::Pair{K, Tuple{V, String}}...) where {K, V} + keys = K[] + values = V[] + descriptions = String[] + for (key, value_desc) in pairs + push!(keys, key) + push!(values, value_desc[1]) + push!(descriptions, value_desc[2]) + end + return ODDict(keys, values, descriptions) +end + +function Base.getindex(dict::ODDict{K, V}, key::K) where {K, V} + index = findfirst(isequal(key), dict.keys) + if isnothing(index) + throw(KeyError(key)) + end + return dict.values[index] +end + +function Base.setindex!(dict::ODDict{K, V}, value::V, key::K) where {K, V} + index = findfirst(isequal(key), dict.keys) + if isnothing(index) + push!(dict.keys, key) + push!(dict.values, value) + push!(dict.descriptions, "") + else + dict.values[index] = value + end +end + +function Base.setindex!(dict::ODDict{K, V}, value_desc::Tuple{V,String}, key::K) where {K, V} + index = findfirst(isequal(key), dict.keys) + if isnothing(index) + push!(dict.keys, key) + push!(dict.values, value_desc[1]) + push!(dict.descriptions, value_desc[2]) + else + dict.values[index] = value_desc[1] + dict.descriptions[index] = value_desc[2] + end +end + +function Base.getkey(dict::ODDict{K, V}, key::K, default) where {K, V} + if key in dict.keys + return key + else + return default + end +end + +function Base.keys(dict::ODDict) + return copy(dict.keys) +end + +function Base.values(dict::ODDict) + return copy(dict.values) +end + +""" + descriptions(dict::ODDict) + +Get the descriptions of the key-value pairs in the dictionary. +""" +function descriptions(dict::ODDict) + return copy(dict.descriptions) +end + +function Base.haskey(dict::ODDict, key) + return key in dict.keys +end + +function Base.pairs(dict::ODDict) + return zip(dict.keys, dict.values) +end + +function Base.length(dict::ODDict) + return length(dict.keys) +end + +function Base.delete!(dict::ODDict{K, V}, key::K) where {K, V} + index = findfirst(isequal(key), dict.keys) + if isnothing(index) + throw(KeyError(key)) + end + deleteat!(dict.keys, index) + deleteat!(dict.values, index) + deleteat!(dict.descriptions, index) +end + +""" + getdescription(dict, key) + +Get the description of the key-value pair with the given key. +""" +function getdescription(dict::ODDict{K, V}, key::K) where {K, V} + index = findfirst(isequal(key), dict.keys) + if isnothing(index) + throw(KeyError(key)) + end + return dict.descriptions[index] +end + +""" + setdescription!(dict, description, key) + +Set the description of the key-value pair with the given key. +""" +function setdescription!(dict::ODDict{K, V}, description::String, key::K) where {K, V} + index = findfirst(isequal(key), dict.keys) + if isnothing(index) + throw(KeyError(key)) + end + dict.descriptions[index] = description +end + +Base.firstindex(dict::ODDict) = firstindex(dict.keys) +Base.lastindex(dict::ODDict) = lastindex(dict.keys) + +function Base.first(dict::ODDict) + return (first(dict.keys), first(dict.values), first(dict.descriptions)) +end + +function Base.last(dict::ODDict) + return (last(dict.keys), last(dict.values), last(dict.descriptions)) +end + +function Base.iterate(dict::ODDict, state=1) + if state > lastindex(dict) + return nothing + end + key = dict.keys[state] + value = dict.values[state] + description = dict.descriptions[state] + return ((key, value, description), state+1) +end + +function Base.iterate(rdict::Iterators.Reverse{ODDict}, state=lastindex(rdict.itr)) + if state < 1 + return nothing + end + dict = rdict.itr + key = dict.keys[state] + value = dict.values[state] + description = dict.descriptions[state] + return ((key, value, description), state-1) +end + +function Base.map!(f, dict::ODDict) + for i in firstindex(dict):lastindex(dict) + @inbounds dict.values[i] = f(dict.values[i]) + end + return dict +end + +function Base.map(f, dict1::ODDict{K, V}, dict2::ODDict{K, V}) where {K, V} + dict = copy(dict1) + for i in firstindex(dict1):lastindex(dict1) + @assert dict1.keys[i] == dict2.keys[i] "Keys do not match" + @inbounds dict.values[i] = f(dict1.values[i], dict2.values[i]) + end + return dict +end + +function Base.map(f, dict::ODDict{K, V}) where {K, V} + dict1 = copy(dict) + map!(f, dict1) + return dict1 +end + +function Base.merge(dict1::ODDict, dict2::ODDict) + dict = copy(dict1) + for (key, value, description) in dict2 + push!(dict, key, value, description) + end + return dict +end + +function Base.merge(dict1::ODDict, pairs::Pair{K, V}...) where {K, V} + dict = copy(dict1) + push!(dict, pairs...) + return dict +end + +function Base.merge(dict1::ODDict, pairs::Pair{K, Tuple{V, String}}...) where {K, V} + dict = copy(dict1) + push!(dict, pairs...) + return dict +end + +function Base.copy(dict::ODDict) + return ODDict(copy(dict.keys), copy(dict.values), copy(dict.descriptions)) +end + +function Base.push!(dict::ODDict{K, V}, key::K, value::V, description::String="") where {K, V} + if key in dict.keys + delete!(dict, key) + end + push!(dict.keys, key) + push!(dict.values, value) + push!(dict.descriptions, description) + return dict +end + +function Base.push!(dict::ODDict{K, V}, pair::Pair{K, V}, description::String="") where {K, V} + push!(dict, pair.first, pair.second, description) +end + +function Base.push!(dict::ODDict{K, V}, pair::Pair{K, Tuple{V, String}}) where {K, V} + push!(dict, pair.first, pair.second...) +end + +function Base.push!(dict::ODDict{K, V}, pairs::Pair{K, V}...) where {K, V} + for pair in pairs + push!(dict, pair) + end + return dict +end + +function Base.push!(dict::ODDict{K, V}, pairs::Pair{K, Tuple{V, String}}...) where {K, V} + for pair in pairs + push!(dict, pair) + end + return dict +end + +function Base.push!(dict::ODDict{K, V}, dict2::ODDict{K, V}) where {K, V} + for (key, value, description) in dict2 + push!(dict, key, value, description) + end + return dict +end + +# function Base.show(io::IO, dict::ODDict{K, V}) where {K, V} +# println(io, "ODDict{", K, ", ", V, "}") +# for (key, value, description) in zip(dict.keys, dict.values, dict.descriptions) +# println(io, " ", key, " => ", value, " ($description)") +# end +# end + +function Base.show(io::IO, mime::MIME{Symbol("text/plain")}, dict::ODDict{K, V}) where {K, V} + println(io, "ODDict{", K, ", ", V, "}") + for (key, value, description) in zip(dict.keys, dict.values, dict.descriptions) + println(io, " ", key, " => ", value, " ($description)") + end +end + +""" + last_key(dict::ODDict) + +Get the last key in the dictionary. +""" +function last_key(dict::ODDict) + return last(dict.keys) +end + +""" + last_value(dict::ODDict) + +Get the last value in the dictionary. +""" +function last_value(dict::ODDict) + return last(dict.values) +end + +end #module \ No newline at end of file diff --git a/src/dfcc.jl b/src/dfcc.jl index 2c77e65..840ade8 100644 --- a/src/dfcc.jl +++ b/src/dfcc.jl @@ -4,7 +4,8 @@ Density-fitted coupled-cluster methods. """ module DFCoupledCluster -using LinearAlgebra, TensorOperations, Printf +using LinearAlgebra, TensorOperations +using ..ElemCo.Outputs using ..ElemCo.Utils using ..ElemCo.ECInfos using ..ElemCo.MSystem @@ -97,7 +98,7 @@ end or full contravariant doubles amplitude `T2`=``T^{ij}_{ab}``. Returns total energy, SS, OS and Openshell (0.0) contributions - as a NamedTuple (`E`,`ESS`,`EOS`,`EO`). + as `OutDict` with keys (`E`,`ESS`,`EOS`,`EO`). """ function calc_deco_hylleraas(EC::ECInfo, T1, T2, R1, R2) SP = EC.space @@ -145,7 +146,7 @@ function calc_deco_hylleraas(EC::ECInfo, T1, T2, R1, R2) ET2SS += ET1SS ET2OS += ET1OS end - return (E=ET2, ESS=ET2SS, EOS=ET2OS, EO=0.0) + return OutDict("E"=>ET2, "ESS"=>ET2SS, "EOS"=>ET2OS, "EO"=>0.0) end """ @@ -156,7 +157,7 @@ end or `T2`=``T^{ij}_{ab}`` using density-fitted integrals. Returns total energy, SS, OS and Openshell (0.0) contributions - as a NamedTuple (`E`,`ESS`,`EOS`,`EO`). + as `OutDict` with keys (`E`,`ESS`,`EOS`,`EO`). """ function calc_deco_doubles_energy(EC::ECInfo, T2) if ndims(T2) == 4 @@ -168,7 +169,7 @@ function calc_deco_doubles_energy(EC::ECInfo, T2) ET2SS = T2[Y,X] * ssvxx[X,Y] end ET2 = ET2SS + ET2OS - return (E=ET2, ESS=ET2SS, EOS=ET2OS, EO=0.0) + return OutDict("E"=>ET2, "ESS"=>ET2SS, "EOS"=>ET2OS, "EO"=>0.0) else error("Wrong dimensionality of T2: ", ndims(T2)) end @@ -181,7 +182,7 @@ end and `T2[a,b,i,j]` = ``T^{ij}_{ab}``. Returns total energy, SS, OS and Openshell (0.0) contributions - as a NamedTuple (`E`,`ESS`,`EOS`,`EO`). + as `OutDict` with keys (`E`,`ESS`,`EOS`,`EO`). """ function calc_df_doubles_energy(EC::ECInfo, T2) if !file_exists(EC, "d_ovL") @@ -196,7 +197,7 @@ function calc_df_doubles_energy(EC::ECInfo, T2) ET2SS = ET2d - ET2ex ET2OS = ET2d ET2 = ET2SS + ET2OS - return (E=ET2, ESS=ET2SS, EOS=ET2OS, EO=0.0) + return OutDict("E"=>ET2, "ESS"=>ET2SS, "EOS"=>ET2OS, "EO"=>0.0) end """ @@ -360,12 +361,12 @@ end 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, SS, OS, and Openshell(0.0) (using the imaginary shift) - as a NamedTuple (`E`,`ESS`,`EOS`,`EO`). + as `OutDict` with keys (`E`,`ESS`,`EOS`,`EO`). """ function calc_doubles_decomposition_without_doubles(EC::ECInfo) t1 = time_ns() println("Decomposition without doubles using threshold ", EC.options.cc.ampsvdtol) - flush(stdout) + flush_output() nocc = n_occ_orbs(EC) nvirt = n_virt_orbs(EC) SP = EC.space @@ -378,13 +379,13 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo) shifti = EC.options.cc.deco_ishiftp fullEMP2 = calc_MP2_from_3idx(EC, voL, shifti) if shifti ≈ 0.0 - println("MP2 correlation energy: ", fullEMP2.E) + println("MP2 correlation energy: ", fullEMP2["E"]) else println("MP2 imaginary shift for decomposition: ", shifti) - println("MP2 imaginary shifted correlation energy: ", fullEMP2.E) + println("MP2 imaginary shifted correlation energy: ", fullEMP2["E"]) end t1 = print_time(EC, t1, "MP2 from 3idx", 2) - flush(stdout) + flush_output() if EC.options.cc.use_full_t2 T2 = try2start_doubles(EC) if size(T2) != (nvirt,nvirt,nocc,nocc) @@ -440,7 +441,7 @@ end function calc_doubles_decomposition_with_doubles(EC::ECInfo) t1 = time_ns() println("Decomposition with doubles using threshold ", EC.options.cc.ampsvdtol) - flush(stdout) + flush_output() nocc = n_occ_orbs(EC) nvirt = n_virt_orbs(EC) SP = EC.space @@ -450,7 +451,7 @@ 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) + flush_output() shifti = EC.options.cc.deco_ishiftp T2 = calc_MP2_amplitudes_from_3idx(EC, voL, shifti) end @@ -459,7 +460,7 @@ function calc_doubles_decomposition_with_doubles(EC::ECInfo) end t1 = print_time(EC, t1, "MP2 from 3idx", 2) println("decompose full doubles (can be slow!)") - flush(stdout) + flush_output() UaiX = svd_decompose(reshape(permutedims(T2, (1,3,2,4)), (nvirt*nocc,nvirt*nocc)), nvirt, nocc, EC.options.cc.ampsvdtol) t1 = print_time(EC, t1, "SVD decomposition", 2) ϵX, UaiX = rotate_U2pseudocanonical(EC, UaiX) @@ -521,7 +522,7 @@ end The imaginary shift ishift is used in the denominator in the calculation of the MP2 amplitudes. Returns total energy, SS, OS and Openshell (0.0) contributions - as a NamedTuple (`E`,`ESS`,`EOS`,`EO`). + as `OutDict` with keys (`E`,`ESS`,`EOS`,`EO`). """ function calc_MP2_from_3idx(EC::ECInfo, voL::AbstractArray, ishift) @tensoropt vvoo[a,b,i,j] := voL[a,i,L] * voL[b,j,L] @@ -554,7 +555,7 @@ function calc_MP2_from_3idx(EC::ECInfo, voL::AbstractArray, ishift) ET2SS = ET2d - ET2ex ET2OS = ET2d ET2 = ET2SS + ET2OS - return (E=ET2, ESS=ET2SS, EOS=ET2OS, EO=0.0) + return OutDict("E"=>ET2, "ESS"=>ET2SS, "EOS"=>ET2OS, "EO"=>0.0) end """ @@ -949,7 +950,7 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod) # calc starting guess energy truncEMP2 = calc_deco_doubles_energy(EC, T2) t1 = print_time(EC, t1, "calc starting guess energy", 2) - println("Starting guess energy: ", truncEMP2.E) + println("Starting guess energy: ", truncEMP2["E"]) println() converged = false println("Iter SqNorm Energy DE Res Time") @@ -973,17 +974,15 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod) perform!(diis, [T1,T2], [R1,R2]) t1 = print_time(EC,t1,"DIIS",2) En2 = calc_deco_doubles_energy(EC, T2) - En = En2.E + En = En2["E"] if do_sing En1 = calc_singles_energy_using_dfock(EC, T1) - En += En1.E + En += En1["E"] end - ΔE = En - Eh.E + ΔE = En - Eh["E"] 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.E ΔE NormR tt - flush(stdout) + output_iteration(it, NormR, time_ns()-t0, NormT, Eh["E"], ΔE) if NormR < EC.options.cc.thr converged = true break @@ -995,12 +994,11 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod) 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 + output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2)]) println() - flush(stdout) if !EC.options.cc.use_full_t2 # ΔMP2 correction - Eh = (; Eh..., Ecorrection=fullEMP2.E - truncEMP2.E) + push!(Eh, "E-correction"=>(fullEMP2["E"] - truncEMP2["E"],"ΔMP2 correction")) end return Eh end diff --git a/src/dfhf.jl b/src/dfhf.jl index 1b08ba8..7dbf6d3 100644 --- a/src/dfhf.jl +++ b/src/dfhf.jl @@ -1,5 +1,6 @@ module DFHF -using LinearAlgebra, TensorOperations, Printf +using LinearAlgebra, TensorOperations +using ..ElemCo.Outputs using ..ElemCo.Utils using ..ElemCo.ECInfos using ..ElemCo.Integrals @@ -18,7 +19,7 @@ export dfhf, dfuhf dfhf(EC::ECInfo) Perform closed-shell DF-HF calculation. - Returns the energy as the `:HF` field in a named tuple. + Returns the energy as the `HF` key in `OutDict`. """ function dfhf(EC::ECInfo) t1 = time_ns() @@ -50,7 +51,7 @@ function dfhf(EC::ECInfo) EHF = 0.0 previousEHF = 0.0 println("Iter Energy DE Res Time") - flush(stdout) + flush_output() t0 = time_ns() for it=1:EC.options.scf.maxit if direct @@ -69,9 +70,7 @@ function dfhf(EC::ECInfo) sdf = sao*den2*fock Δfock = sdf - sdf' 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) + output_iteration(it, var, time_ns() - t0, EHF, ΔE) if abs(ΔE) < thren && var < EC.options.scf.thr break end @@ -90,14 +89,14 @@ function dfhf(EC::ECInfo) draw_endline() delete_temporary_files!(EC) save!(EC, EC.options.wf.orb, cMO, description="DFHF orbitals") - return (HF=EHF,) + return OutDict("HF"=>(EHF, "closed-shell HF energy")) end """ dfuhf(EC::ECInfo) Perform DF-UHF calculation. - Returns the energy as the `:UHF` and `:HF` field in a named tuple. + Returns the energy as the `UHF` and `HF` keys in `OutDict`. """ function dfuhf(EC::ECInfo) t1 = time_ns() @@ -128,7 +127,7 @@ function dfuhf(EC::ECInfo) EHF = 0.0 previousEHF = 0.0 println("Iter Energy DE Res Time") - flush(stdout) + flush_output() t0 = time_ns() for it=1:EC.options.scf.maxit if direct @@ -151,9 +150,7 @@ function dfuhf(EC::ECInfo) 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) + output_iteration(it, var, time_ns() - t0, EHF, ΔE) if abs(ΔE) < thren && var < EC.options.scf.thr break end @@ -174,7 +171,7 @@ function dfuhf(EC::ECInfo) draw_endline() delete_temporary_files!(EC) save!(EC, EC.options.wf.orb, cMO..., description="DFUHF orbitals") - return (UHF=EHF, HF=EHF) + return OutDict("UHF"=>(EHF,"UHF energy"), "HF"=>(EHF,"UHF energy")) end end #module diff --git a/src/dmrg.jl b/src/dmrg.jl index a1f325e..27bd09a 100644 --- a/src/dmrg.jl +++ b/src/dmrg.jl @@ -110,7 +110,7 @@ function calc_dmrg(EC::ECInfo) E, ψ = dmrg(H, ψref; dmrg_params...) println("DMRG complete") E2 = inner(ψ', H, ψ) - return (; E=E-Eref, Expect=E2-Eref) + return OutDict("E"=>E-Eref, "Expect"=>E2-Eref) end end # module DMRG diff --git a/src/dump.jl b/src/dump.jl index 9944fec..b951b88 100644 --- a/src/dump.jl +++ b/src/dump.jl @@ -16,7 +16,7 @@ using ..ElemCo.QMTensors export FDump, TFDump, QFDump export fd_exists, read_fcidump, write_fcidump, transform_fcidump -export headvar, headvars, integ1, integ2, triang +export headvar, headvars, integ1, integ2, integ2_ss, integ2_os, triang export reorder_orbs_int2, modify_header! export int1_npy_filename, int2_npy_filename @@ -130,8 +130,8 @@ Base.@kwdef mutable struct FDump{N} uhf::Bool = false end -TFDump = FDump{3} -QFDump = FDump{4} +const TFDump = FDump{3} +const QFDump = FDump{4} """ is_triang(fd::FDump) @@ -283,6 +283,34 @@ function integ2(fd::FDump, spincase::Symbol=:α) end end +""" + integ2_ss(fd::FDump, spincase::Symbol=:α) + + Return 2-e⁻ integrals (for UHF fcidump: for `spincase`). + `spincase` can be `:α` or `:β`. +""" +function integ2_ss(fd::FDump, spincase::Symbol=:α) + if !fd.uhf + return fd.int2 + elseif spincase == :α + return fd.int2aa + elseif spincase == :β + return fd.int2bb + else + error("Only α and β are allowed for spincase") + end +end + +""" + integ2_os(fd::FDump) + + Return αβ 2-e⁻ integrals for UHF fcidump +""" +function integ2_os(fd::FDump) + @assert fd.uhf "Only for UHF" + return fd.int2ab +end + """ read_fcidump(fcidump::String, ::Val{N}) @@ -343,40 +371,26 @@ function read_header(fdfile) push!(line_array, "\n") # search for '=' and put element before it as the variable name, and everything # after (before the next variable name) as a vector of values - variable_name = "" - prev_el = "" - ipos = 1 - while ipos <= length(line_array) - el = line_array[ipos] - if el == "=" - if prev_el != "" - # case-insensitive variable names in the header - variable_name = uppercase(prev_el) - prev_el = "" - else - error("No variable name before '=': $(line_array)") - end - elseif prev_el != "" && variable_name != "" - elem = tryparse(Int, prev_el) + comments = String[] + variable_name, ipos = read_elements!(comments, line_array, 1) + while ipos < length(line_array) + ipos += 1 + el_str = line_array[ipos] + elem = tryparse(Int, el_str) + if !isnothing(elem) + head[variable_name] = Int[elem] + variable_name, ipos = read_elements!(head[variable_name,Int], line_array, ipos+1) + else + elem = tryparse(Float64, el_str) if !isnothing(elem) - head[variable_name] = Int[elem] - variable_name, ipos = read_elements!(head[variable_name,Int], line_array, ipos) + head[variable_name] = Float64[elem] + variable_name, ipos = read_elements!(head[variable_name,Float64], line_array, ipos+1) else - elem = tryparse(Float64,prev_el) - if !isnothing(elem) - head[variable_name] = Float64[elem] - variable_name, ipos = read_elements!(head[variable_name,Float64], line_array, ipos) - else - elem = strip(prev_el, ['"','\'']) - head[variable_name] = String[elem] - variable_name, ipos = read_elements!(head[variable_name,String], line_array, ipos) - end - end - prev_el = "" - else - prev_el = el + elem = strip(el_str, ['"','\'']) + head[variable_name] = String[elem] + variable_name, ipos = read_elements!(head[variable_name,String], line_array, ipos+1) + end end - ipos += 1 end # print(head) return head diff --git a/src/ecmethods.jl b/src/ecmethods.jl index a98483d..fd0fe0c 100644 --- a/src/ecmethods.jl +++ b/src/ecmethods.jl @@ -10,8 +10,8 @@ export has_suffix, set_suffix! const ExcLevels = "SDTQP" -const Prefix4Methods = ["EOM-","SVD-","2D-","FRS-","FRT-","Λ","U","R"] -const Suffix4Methods = [] +const Prefix4Methods = String["EOM-","SVD-","2D-","FRS-","FRT-","Λ","U","R"] +const Suffix4Methods = String[] """ ECMethod @@ -129,7 +129,7 @@ end 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) +function check_specs(mname::AbstractString, pos::Int, specs::Vector{String}) matches = [] for spec in specs if length(mname)-pos+1 >= length(spec) diff --git a/src/orbtools.jl b/src/orbtools.jl index 7064b56..1e6fe6e 100644 --- a/src/orbtools.jl +++ b/src/orbtools.jl @@ -109,11 +109,11 @@ end """ function orbital_energies(EC::ECInfo, spincase::Symbol=:α) if spincase == :α - eps = load(EC, "e_m") + eps = load1idx(EC, "e_m") ϵo = eps[EC.space['o']] ϵv = eps[EC.space['v']] else - eps = load(EC, "e_M") + eps = load1idx(EC, "e_M") ϵo = eps[EC.space['O']] ϵv = eps[EC.space['V']] end diff --git a/src/outputs.jl b/src/outputs.jl new file mode 100644 index 0000000..4ad29da --- /dev/null +++ b/src/outputs.jl @@ -0,0 +1,82 @@ +""" + Outputs + +Module for output functions. + +The main purpose of this module is to hide the output functions from the JET.jl analyser. +""" +module Outputs +using Printf +export output_time, flush_output +export output_iteration +export output_E_var, output_E_method, output_norms + +""" + output_time(Δtime, info::AbstractString) + + Output time with message `info`. +""" +function output_time(Δtime, info::AbstractString) + @printf "Time for %s:\t %8.2f \n" info Δtime/10^9 + flush(stdout) +end + +""" + flush_output() + + Flush the output buffer. +""" +function flush_output() + flush(stdout) +end + +""" + output_iteration(it, var, Δt, floats...) + + Output iteration number `it`, variance `var`, time step `Δt`, and additional floats. +""" +function output_iteration(it, var, Δt, floats...) + @printf "%3i " it + for f in floats + @printf "%12.8f " f + end + @printf "%10.2e %8.2f \n" var Δt/10^9 + flush(stdout) +end + +""" + output_E_var(En, var, Δt) + + Output energy `En`, variance `var`, and time step `Δt`. +""" +function output_E_var(En, var, Δt) + @printf "%12.8f %10.2e %8.2f \n" En var Δt/10^9 + flush(stdout) +end + +""" + output_E_method(En, method::AbstractString, info::AbstractString="") + + Output energy `En` with method `method` and additional info `info`. +""" +function output_E_method(En, method::AbstractString, info::AbstractString="") + @printf "%s %s \t%16.12f \n" method info En + flush(stdout) +end + +""" + output_norms(norms::Vector{Pair{String,Float64}}) + + Output norms. + + The norms are a vector of pairs of strings and floats. +""" +function output_norms(norms::Vector{Pair{String,Float64}}) + for norm in norms + @printf "Norm of %s: %12.8f " norm.first norm.second + end + println() + flush(stdout) +end + +end #module \ No newline at end of file diff --git a/src/tensortools.jl b/src/tensortools.jl index eda1fec..77db854 100644 --- a/src/tensortools.jl +++ b/src/tensortools.jl @@ -154,43 +154,45 @@ function triinds(norb, sp1::AbstractArray{Int}, sp2::AbstractArray{Int}, reverse end end +function spincase_from_4spaces(spaces::String) + second_el_alpha = isalphaspin(spaces[2],spaces[4]) + if isalphaspin(spaces[1],spaces[3]) + if second_el_alpha + sc = :α + else + sc = :αβ + end + else + !second_el_alpha || error("Use αβ integrals to get the βα block "*spaces) + sc = :β + end + return sc +end + """ - ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true) + ints2(EC::ECInfo, spaces::String, spincase = nothing) Return subset of 2e⁻ integrals according to spaces. 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. + If the last two indices are stored as triangular - make them full. """ -function ints2(EC::ECInfo, spaces::String, spincase = nothing, detri = true) +function ints2(EC::ECInfo, spaces::String, spincase = nothing) if isnothing(spincase) - second_el_alpha = isalphaspin(spaces[2],spaces[4]) - if isalphaspin(spaces[1],spaces[3]) - if second_el_alpha - sc = :α - else - sc = :αβ - end - else - !second_el_alpha || error("Use αβ integrals to get the βα block "*spaces) - sc = :β - end + sc = spincase_from_4spaces(spaces) else - sc = spincase + sc::Symbol = 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 - 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(norb, EC.space[spaces[3]], EC.space[spaces[4]]) - return allint[EC.space[spaces[1]],EC.space[spaces[2]],maski] + SP = EC.space + if EC.fd.uhf && sc == :αβ + return integ2_os(EC.fd)[SP[spaces[1]],SP[spaces[2]],SP[spaces[3]],SP[spaces[4]]] end + allint = integ2_ss(EC.fd, sc) + @assert ndims(allint) == 3 + norb = length(EC.space[':']) + # last two indices as a triangular index, desymmetrize + return detri_int2(allint, norb, SP[spaces[1]], SP[spaces[2]], SP[spaces[3]], SP[spaces[4]]) end """ diff --git a/src/utils.jl b/src/utils.jl index 3db276d..333e497 100644 --- a/src/utils.jl +++ b/src/utils.jl @@ -3,11 +3,16 @@ module Utils using MKL using Printf using ..ElemCo.AbstractEC +using ..ElemCo.DescDict +using ..ElemCo.Outputs export mainname, print_time, draw_line, draw_wiggly_line, print_info, draw_endline, kwarg_provided_in_macro export subspace_in_space, argmaxN export substr, reshape_buf, create_buf export amdmkl +# from DescDict +export ODDict, getdescription, setdescription!, descriptions +export OutDict, last_energy """ mainname(file::String) @@ -42,12 +47,25 @@ end 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) + output_time(t2-t1, info) end return t2 end +""" + OutDict + + An ordered descriptive dictionary that maps keys of type `String` to values of type `Float64`. +""" +const OutDict = ODDict{String, Float64} + +""" + last_energy(energies::OutDict) + + Return the last energy in `energies`. +""" +last_energy(energies::OutDict) = last_value(energies) + """ draw_line(n = 63) @@ -82,7 +100,7 @@ function print_info(info::AbstractString, additional_info::AbstractString="") println(additional_info) draw_thin_line() end - flush(stdout) + flush_output() end """ @@ -92,7 +110,7 @@ end """ function draw_endline(n=63) println(repeat("═", n)) - flush(stdout) + flush_output() end """ diff --git a/test/2d_cc.jl b/test/2d_cc.jl index a38ce0f..5ec89b7 100644 --- a/test/2d_cc.jl +++ b/test/2d_cc.jl @@ -11,10 +11,10 @@ fcidump = joinpath(@__DIR__,"files","CH2.3B1.DZP.ROHF.FCIDUMP") EC = ElemCo.ECInfo() energies = ElemCo.ccdriver(EC, "2d-ccsd"; fcidump, occa="-2.1+1.3", occb="1.1+1.2+1.3") println(keys(energies)) -@test abs(energies[:TRIP2D_UCCSD]-td_ccsd_ref) < epsilon +@test abs(energies["TRIP2D-UCCSD"]-td_ccsd_ref) < epsilon energies = @cc frt-ccsd occa="-2.1+1.3" occb="1.1+1.2+1.3" -@test abs(energies[:FRT_UCCSD]-frt_ccsd_ref) < epsilon +@test abs(energies["FRT-UCCSD"]-frt_ccsd_ref) < epsilon end @@ -28,6 +28,6 @@ fcidump = joinpath(@__DIR__,"files","CH2O.3A1.VDZ.ROHF.FCIDUMP") EC = ElemCo.ECInfo() @opt cc nomp2=1 maxit=200 energies = ElemCo.ccdriver(EC, "2d-dcsd"; fcidump, occa = "-3.1+1.2+-2.3", occb = "-3.1+2.2+-2.3") -@test abs(energies[:SING2D_UDCSD]-td_dcsd_ref) < epsilon +@test abs(energies["SING2D-UDCSD"]-td_dcsd_ref) < epsilon end diff --git a/test/df_hf.jl b/test/df_hf.jl index 8bc84e6..7b737ca 100644 --- a/test/df_hf.jl +++ b/test/df_hf.jl @@ -40,20 +40,20 @@ fcidump = "DF_HF_TEST.FCIDUMP" @dfints energies = ElemCo.ccdriver(EC, "dcsd"; fcidump) -@test abs(energies.HF-EHF_test) < epsilon -@test abs(energies.MP2-EMP2_test) < epsilon -@test abs(energies.DCSD-EDCSD_test) < epsilon +@test abs(energies["HF"]-EHF_test) < epsilon +@test abs(energies["MP2"]-EMP2_test) < epsilon +@test abs(energies["DCSD"]-EDCSD_test) < epsilon rm(fcidump) energies = @dfcc svd-dcsd -@test abs(energies.SVD_DCSD-ESVDDCSD_test) < epsilon +@test abs(energies["SVD-DCSD"]-ESVDDCSD_test) < epsilon @set cc use_full_t2=true energies = @dfcc svd-dcsd -@test abs(energies.SVD_DCSD-ESVDDCSD_ft_test) < epsilon +@test abs(energies["SVD-DCSD"]-ESVDDCSD_ft_test) < epsilon @set scf direct=false @set wf ms2=2 EUHF = @dfuhf -@test abs(EUHF.HF-EUHF_test) < epsilon +@test abs(EUHF["HF"]-EUHF_test) < epsilon end diff --git a/test/df_uhf.jl b/test/df_uhf.jl index ae376bd..a8eaa3a 100644 --- a/test/df_uhf.jl +++ b/test/df_uhf.jl @@ -20,8 +20,8 @@ let @opt wf ms2=2 EUHF = @dfuhf energies = @cc udcsd - @test abs(last(EUHF)-EUHF_test) < epsilon - @test abs(last(energies)-EUDCSD_test) < epsilon + @test abs(last_energy(EUHF)-EUHF_test) < epsilon + @test abs(last_energy(energies)-EUDCSD_test) < epsilon end let @@ -33,8 +33,8 @@ let @dfints energies = @cc uccsd fcidump=fcidump rm(fcidump) - @test abs(last(EUHF)-EUHF1_test) < epsilon - @test abs(last(energies)-EUCCSD1_test) < epsilon + @test abs(last_energy(EUHF)-EUHF1_test) < epsilon + @test abs(last_energy(energies)-EUCCSD1_test) < epsilon end end diff --git a/test/h2-.jl b/test/h2-.jl index 599f448..f084c04 100644 --- a/test/h2-.jl +++ b/test/h2-.jl @@ -19,12 +19,12 @@ basis = Dict("ao"=>"cc-pVDZ", @dfuhf energies = @cc dcsd -@test abs(energies.HF-EHF_test) < epsilon -@test abs(energies.MP2-EMP2_test) < epsilon -@test abs(energies.UDCSD-EDCSD_test) < epsilon +@test abs(energies["HF"]-EHF_test) < epsilon +@test abs(energies["MP2"]-EMP2_test) < epsilon +@test abs(energies["UDCSD"]-EDCSD_test) < epsilon energies = @cc λuccsd(t) -@test abs(energies.ΛUCCSD_T-EΛUCCSD_T_test) < epsilon -@test abs(energies.T3+energies.ΛUCCSD-EΛUCCSD_T_test) < epsilon +@test abs(energies["ΛUCCSD(T)"]-EΛUCCSD_T_test) < epsilon +@test abs(energies["(T)"]+energies["ΛUCCSD"]-EΛUCCSD_T_test) < epsilon end diff --git a/test/h2o.jl b/test/h2o.jl index 41f1b17..3c5a31e 100644 --- a/test/h2o.jl +++ b/test/h2o.jl @@ -17,23 +17,23 @@ fcidump = joinpath(@__DIR__,"files","H2O.FCIDUMP") EC = ECInfo() energies = ElemCo.ccdriver(EC, "ccsd(t)"; fcidump) -@test abs(energies.HF-EHF_test) < epsilon -@test abs(energies.MP2c-EMP2_test) < epsilon -@test abs(energies.CCSD_T-ECCSD_T_test) < epsilon +@test abs(energies["HF"]-EHF_test) < epsilon +@test abs(energies["MP2c"]-EMP2_test) < epsilon +@test abs(energies["CCSD(T)"]-ECCSD_T_test) < epsilon energies = @cc λccsd(t) -@test abs(energies.ΛCCSD_T-EΛCCSD_T_test) < epsilon +@test abs(energies["ΛCCSD(T)"]-EΛCCSD_T_test) < epsilon energies = ElemCo.ccdriver(EC, "dcsd"; fcidump) -@test abs(last(energies)-EDCSD_test) < epsilon +@test abs(last_energy(energies)-EDCSD_test) < epsilon @set cholesky thr = 1.e-4 @set cc ampsvdtol = 1.e-2 energies = ElemCo.ccdriver(EC, "svd-dc-ccsdt"; fcidump="") -@test abs(last(energies)-EDC_CCSDT_test) < epsilon +@test abs(last_energy(energies)-EDC_CCSDT_test) < epsilon @set cc calc_t3_for_decomposition = true energies = ElemCo.ccdriver(EC, "svd-dc-ccsdt"; fcidump="") -@test abs(last(energies)-EDC_CCSDT_useT3_test) < epsilon +@test abs(last_energy(energies)-EDC_CCSDT_useT3_test) < epsilon end diff --git a/test/h2o_anion_st1.jl b/test/h2o_anion_st1.jl index 4fd8691..24017a2 100644 --- a/test/h2o_anion_st1.jl +++ b/test/h2o_anion_st1.jl @@ -13,11 +13,11 @@ fcidump = joinpath(@__DIR__,"files","H2O_ST1.FCIDUMP") @bohf @transform_ints biorthogonal energies = @cc ccsd -@test abs(energies.HF-EHF_test) < epsilon -@test abs(energies.MP2-EMP2_test) < epsilon -@test abs(last(energies)-ECCSD_test) < epsilon +@test abs(energies["HF"]-EHF_test) < epsilon +@test abs(energies["MP2"]-EMP2_test) < epsilon +@test abs(last_energy(energies)-ECCSD_test) < epsilon energies = @cc dcsd -@test abs(last(energies)-EDCSD_test) < epsilon +@test abs(last_energy(energies)-EDCSD_test) < epsilon end diff --git a/test/h2o_cation.jl b/test/h2o_cation.jl index a461984..7d967ac 100644 --- a/test/h2o_cation.jl +++ b/test/h2o_cation.jl @@ -13,26 +13,26 @@ ECCSD_UHF_test = -0.168407943239 + EUHF_test fcidump = joinpath(@__DIR__,"files","H2O_CATION.FCIDUMP") energies = @cc uccd -@test abs(last(energies)-ECCD_test) < epsilon +@test abs(last_energy(energies)-ECCD_test) < epsilon energies = @cc uccsd -@test abs(energies.HF-EHF_test) < epsilon -@test abs(energies.MP2-EMP2_test) < epsilon -@test abs(last(energies)-ECCSD_test) < epsilon +@test abs(energies["HF"]-EHF_test) < epsilon +@test abs(energies["MP2"]-EMP2_test) < epsilon +@test abs(last_energy(energies)-ECCSD_test) < epsilon energies = @cc dcsd -@test abs(last(energies)-EDCSD_test) < epsilon +@test abs(last_energy(energies)-EDCSD_test) < epsilon energies = @cc rdcsd -@test abs(last(energies)-ERDCSD_test) < epsilon +@test abs(last_energy(energies)-ERDCSD_test) < epsilon fcidump = joinpath(@__DIR__,"files","H2OP_UHF.FCIDUMP") @ECinit energies = @cc uccsd -@test abs(energies.HF-EUHF_test) < epsilon -@test abs(last(energies)-ECCSD_UHF_test) < epsilon +@test abs(energies["HF"]-EUHF_test) < epsilon +@test abs(last_energy(energies)-ECCSD_UHF_test) < epsilon @set cc use_kext = false calc_d_vvvv = true calc_d_vvvo = true calc_d_vovv = true calc_d_vvoo = true triangular_kext = false energies = @cc uccsd -@test abs(last(energies)-ECCSD_UHF_test) < epsilon +@test abs(last_energy(energies)-ECCSD_UHF_test) < epsilon end diff --git a/test/h2o_dmrg.jl b/test/h2o_dmrg.jl index 599389b..7302cbc 100644 --- a/test/h2o_dmrg.jl +++ b/test/h2o_dmrg.jl @@ -17,6 +17,6 @@ basis = Dict("ao"=>"sto-3g", @dfhf energies = @cc dmrg -@test abs(energies.DMRG-EDMRG_test) < epsilon +@test abs(energies["DMRG"]-EDMRG_test) < epsilon end diff --git a/test/h2o_st1.jl b/test/h2o_st1.jl index 60a3fdf..5c6f10f 100644 --- a/test/h2o_st1.jl +++ b/test/h2o_st1.jl @@ -16,9 +16,9 @@ fcidump = joinpath(@__DIR__,"files","H2O_ST1.FCIDUMP") @ECinit for (ime,method) in enumerate(ccmethods) energies = @cc method - @test abs(energies.HF-EHF_test) < epsilon - @test abs(energies.MP2-EMP2_test) < epsilon - @test abs(last(energies)-EHF_test-ECC_test[ime]) < epsilon + @test abs(energies["HF"]-EHF_test) < epsilon + @test abs(energies["MP2"]-EMP2_test) < epsilon + @test abs(last_energy(energies)-EHF_test-ECC_test[ime]) < epsilon end #EC.fd = read_fcidump(fcidump) @@ -28,10 +28,10 @@ CMOl = @loadfile EC.options.wf.orb*EC.options.wf.left ElemCo.transform_fcidump(EC.fd, CMOl, CMOr) energies = @cc dcsd @test abs(EBOHF-EBOHF_test) < epsilon -@test abs(last(energies)-EBODCSD_test) < epsilon +@test abs(last_energy(energies)-EBODCSD_test) < epsilon @freeze_orbs [1] energies = @cc dcsd -@test abs(energies.HF-EBOHF_test) < epsilon -@test abs(last(energies)-EBODCSDfc_test) < epsilon +@test abs(energies["HF"]-EBOHF_test) < epsilon +@test abs(last_energy(energies)-EBODCSDfc_test) < epsilon end diff --git a/test/h2o_triplet.jl b/test/h2o_triplet.jl index 47562d1..569d0db 100644 --- a/test/h2o_triplet.jl +++ b/test/h2o_triplet.jl @@ -14,18 +14,18 @@ fcidump = joinpath(@__DIR__,"files","H2O.FCIDUMP") @opt wf ms2=2 energies = @cc uccsd(t) -@test abs(energies.HF-EHF_test) < epsilon -@test abs(energies.MP2-EMP2_test) < epsilon -@test abs(energies.UCCSD-EUCCSD_test) < epsilon -@test abs(energies.UCCSD_T-EUCCSD_T_test) < epsilon +@test abs(energies["HF"]-EHF_test) < epsilon +@test abs(energies["MP2"]-EMP2_test) < epsilon +@test abs(energies["UCCSD"]-EUCCSD_test) < epsilon +@test abs(energies["UCCSD(T)"]-EUCCSD_T_test) < epsilon energies = @cc rccsd -@test abs(energies.RCCSD-ERCCSD_test) < epsilon +@test abs(energies["RCCSD"]-ERCCSD_test) < epsilon energies = @cc rdcsd -@test abs(energies.RDCSD-ERDCSD_test) < epsilon +@test abs(energies["RDCSD"]-ERDCSD_test) < epsilon energies = @cc λuccsd(t) -@test abs(last(energies)-EΛUCCSD_T_test) < epsilon +@test abs(last_energy(energies)-EΛUCCSD_T_test) < epsilon end diff --git a/test/n_st1.jl b/test/n_st1.jl index d101195..3cd6b18 100644 --- a/test/n_st1.jl +++ b/test/n_st1.jl @@ -14,9 +14,9 @@ fcidump = joinpath(@__DIR__,"files","N_ST1.FCIDUMP") @ECinit for (ime,method) in enumerate(ccmethods) energies = @cc method - @test abs(energies.HF-EHF_test) < epsilon - @test abs(energies.UMP2-EMP2_test) < epsilon - @test abs(last(energies)-EHF_test-ECC_test[ime]) < epsilon + @test abs(energies["HF"]-EHF_test) < epsilon + @test abs(energies["UMP2"]-EMP2_test) < epsilon + @test abs(last_energy(energies)-EHF_test-ECC_test[ime]) < epsilon end #EC.fd = read_fcidump(fcidump) @@ -25,12 +25,12 @@ EBOHF = @bouhf @transform_ints biorthogonal @test abs(EBOHF-EHF_test) < epsilon energies = @cc udcsd -@test abs(last(energies)-EHF_test-ECC_test[2]) < epsilon +@test abs(last_energy(energies)-EHF_test-ECC_test[2]) < epsilon energies = @cc uccsd(t) -@test abs(last(energies)-EHF_test-ECCSD_T_test) < epsilon +@test abs(last_energy(energies)-EHF_test-ECCSD_T_test) < epsilon @freeze_orbs [1] energies = @cc udcsd -@test abs(energies.HF-EHF_test) < epsilon -@test abs(last(energies)-EBODCSDfc_test) < epsilon +@test abs(energies["HF"]-EHF_test) < epsilon +@test abs(last_energy(energies)-EBODCSDfc_test) < epsilon end diff --git a/test/svd_dc.jl b/test/svd_dc.jl index 5ad2980..6b9a5d3 100644 --- a/test/svd_dc.jl +++ b/test/svd_dc.jl @@ -26,39 +26,39 @@ basis = Dict("ao"=>"cc-pVDZ", @dfhf energies = @dfcc svd-dcsd -@test abs(energies.SVD_DCSD-ESVDDCSD_test) < epsilon +@test abs(energies["SVD-DCSD"]-ESVDDCSD_test) < epsilon energies = @dfcc svd-dcd -@test abs(energies.SVD_DCD-ESVDDCD_test) < epsilon +@test abs(energies["SVD-DCD"]-ESVDDCD_test) < epsilon @opt cc use_projx=true energies = @dfcc svd-dcsd -@test abs(energies.SVD_DCSD-ESVDDCSD_px_test) < epsilon +@test abs(energies["SVD-DCSD"]-ESVDDCSD_px_test) < epsilon @opt cc use_projx=false @set cc use_full_t2=true energies = @dfcc svd-dcsd -@test abs(energies.SVD_DCSD-ESVDDCSD_ft_test) < epsilon +@test abs(energies["SVD-DCSD"]-ESVDDCSD_ft_test) < epsilon @opt cc project_vovo_t2=0 energies = @dfcc svd-dcsd -@test abs(energies.SVD_DCSD-ESVDDCSD_ft0_test) < epsilon +@test abs(energies["SVD-DCSD"]-ESVDDCSD_ft0_test) < epsilon @opt cc project_vovo_t2=1 energies = @dfcc svd-dcsd -@test abs(energies.SVD_DCSD-ESVDDCSD_ft1_test) < epsilon +@test abs(energies["SVD-DCSD"]-ESVDDCSD_ft1_test) < epsilon @opt cc project_vovo_t2=2 energies = @dfcc svd-dcsd -@test abs(energies.SVD_DCSD-ESVDDCSD_ft2_test) < epsilon +@test abs(energies["SVD-DCSD"]-ESVDDCSD_ft2_test) < epsilon @opt cc project_vovo_t2=3 energies = @dfcc svd-dcsd -@test abs(energies.SVD_DCSD-ESVDDCSD_ft3_test) < epsilon +@test abs(energies["SVD-DCSD"]-ESVDDCSD_ft3_test) < epsilon @opt cc ampsvdtol=1.e-3 @opt cc decompose_full_doubles=true energies = @dfcc svd-dcsd -@test abs(energies.SVD_DCSD-ESVDDCSD_fd_test) < epsilon +@test abs(energies["SVD-DCSD"]-ESVDDCSD_fd_test) < epsilon end diff --git a/test/uccsdt.jl b/test/uccsdt.jl index a2a1b92..eb1c5df 100644 --- a/test/uccsdt.jl +++ b/test/uccsdt.jl @@ -8,9 +8,9 @@ fcidump = joinpath(@__DIR__,"files","H2OP_UHF.FCIDUMP") @set cc use_kext = false calc_d_vvvv = true calc_d_vvvo = true calc_d_vovv = true calc_d_vvoo = true triangular_kext = false energies = @cc uccsdt -@test abs(last(energies)-energies.HF-ECCSDT_test) < epsilon +@test abs(last_energy(energies)-energies["HF"]-ECCSDT_test) < epsilon energies = @cc udc-ccsdt -@test abs(last(energies)-energies.HF-EDCCCSDT_test) < epsilon +@test abs(last_energy(energies)-energies["HF"]-EDCCCSDT_test) < epsilon end From c2d55dfd9d401db83933c03dd96b8c31725bd207 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Thu, 27 Jun 2024 08:57:05 +0200 Subject: [PATCH 32/44] Add (key) syntax to ODDict to access descriptions --- docs/src/elemco.md | 9 +++++++++ src/ElemCo.jl | 2 ++ src/ccdriver.jl | 8 ++++++-- src/descdict.jl | 34 ++++++++++++++++++++++++++++++++++ src/dfhf.jl | 4 ++-- 5 files changed, 53 insertions(+), 4 deletions(-) diff --git a/docs/src/elemco.md b/docs/src/elemco.md index 20d5364..ed5c021 100644 --- a/docs/src/elemco.md +++ b/docs/src/elemco.md @@ -25,6 +25,8 @@ The driver routines and macros return energies as ordered descriptive dictionari ---------------------- | Key | Meaning | |:---:|:--------| +| `E` | Total energy | +| `Ec` | Correlation energy | | `HF` | Hartree-Fock energy | | `MP2` | MP2 energy | | `CCSD` | CCSD energy | @@ -45,6 +47,13 @@ or display the complete dictionary together with the descriptions as julia> display(energies) ``` +The values and the descriptions can be accessed using the keys as + +```julia +julia> energies["E"] # Total energy +julia> energies("E") # Description of the total energy +``` + ## [Macros](@id list_of_macros) ```@autodocs diff --git a/src/ElemCo.jl b/src/ElemCo.jl index 7583833..dae5a88 100644 --- a/src/ElemCo.jl +++ b/src/ElemCo.jl @@ -90,6 +90,8 @@ export @dfhf, @dfuhf, @cc, @dfcc, @bohf, @bouhf, @dfmcscf export @import_matrix, @export_molden # from Utils export last_energy +# from DescDict +export ODDict const __VERSION__ = "0.12.0+" diff --git a/src/ccdriver.jl b/src/ccdriver.jl index a0f87b2..d27a337 100644 --- a/src/ccdriver.jl +++ b/src/ccdriver.jl @@ -243,7 +243,9 @@ function output_energy(EC::ECInfo, En::OutDict, energies::OutDict, mname; print= end end push!(energies_out, mname*"c"=>(enecor, "$mname correlation energy"), - mname=>(enetot, "$mname total energy")) + mname=>(enetot, "$mname total energy"), + "Ec"=>(enecor, "$mname correlation energy"), + "E"=>(enetot, "$mname total energy")) return energies_out end @@ -296,7 +298,9 @@ function output_2d_energy(EC::ECInfo, En::OutDict, energies::OutDict, method; pr return merge(energies, "SING"*method*"c"=>(enecors,"$method singlet correlation energy"), "TRIP"*method*"c"=>(enecort,"$method triplet correlation energy"), "SING"*method=>(enetots,"$method singlet total energy"), - "TRIP"*method=>(enetott,"$method triplet total energy")) + "TRIP"*method=>(enetott,"$method triplet total energy"), + "Ec"=>(enecors,"$method singlet correlation energy"), + "E"=>(enetots,"$method singlet total energy")) end """ diff --git a/src/descdict.jl b/src/descdict.jl index b3f14a8..a57915e 100644 --- a/src/descdict.jl +++ b/src/descdict.jl @@ -20,6 +20,16 @@ Additionally, it stores a description of each key-value pair in the form of a st The values are stored in an ordered dictionary, which means that the order of the key-value pairs is preserved. +The values can be accessed using the `[]` syntax, e.g. `dict[key]`. +The descriptions can be accessed using the `()` syntax, e.g. `dict(key)`. +The value and description can be set using the `[]` syntax, e.g. `dict[key] = value` +or `dict[key] = (value, description)`, and the description can be set using the `()` syntax, +e.g. `dict(key, description)`. +New key-value pairs are always added to the end of the dictionary. +If the key already exists in the dictionary, the value and description are updated. +In order to add a key-value pair at the end of the dictionary, irrespectively +whether it is new or old, use the `push!` or `merge` functions. + ### Examples ```julia @@ -84,6 +94,8 @@ function ODDict{K, V}(pairs::Pair{K, V}...) where {K, V} return ODDict(keys, values, descriptions) end +ODDict(pairs::Pair{K, V}...) where {K, V} = ODDict{K, V}(pairs...) + function ODDict{K, V}(pairs::Pair{K, Tuple{V, String}}...) where {K, V} keys = K[] values = V[] @@ -96,6 +108,8 @@ function ODDict{K, V}(pairs::Pair{K, Tuple{V, String}}...) where {K, V} return ODDict(keys, values, descriptions) end +ODDict(pairs::Pair{K, Tuple{V, String}}...) where {K, V} = ODDict{K, V}(pairs...) + function Base.getindex(dict::ODDict{K, V}, key::K) where {K, V} index = findfirst(isequal(key), dict.keys) if isnothing(index) @@ -174,6 +188,26 @@ function Base.delete!(dict::ODDict{K, V}, key::K) where {K, V} deleteat!(dict.descriptions, index) end +function Base.delete!(dict::ODDict{K, V}, keys::K...) where {K, V} + for key in keys + delete!(dict, key) + end +end + +function Base.empty!(dict::ODDict) + empty!(dict.keys) + empty!(dict.values) + empty!(dict.descriptions) +end + +function (dict::ODDict)(key) + return getdescription(dict, key) +end + +function (dict::ODDict)(key, description) + setdescription!(dict, description, key) +end + """ getdescription(dict, key) diff --git a/src/dfhf.jl b/src/dfhf.jl index 7dbf6d3..c50e6d7 100644 --- a/src/dfhf.jl +++ b/src/dfhf.jl @@ -89,7 +89,7 @@ function dfhf(EC::ECInfo) draw_endline() delete_temporary_files!(EC) save!(EC, EC.options.wf.orb, cMO, description="DFHF orbitals") - return OutDict("HF"=>(EHF, "closed-shell HF energy")) + return OutDict("HF"=>(EHF, "closed-shell DF-HF energy"), "E"=>(EHF, "closed-shell DF-HF energy")) end """ @@ -171,7 +171,7 @@ function dfuhf(EC::ECInfo) draw_endline() delete_temporary_files!(EC) save!(EC, EC.options.wf.orb, cMO..., description="DFUHF orbitals") - return OutDict("UHF"=>(EHF,"UHF energy"), "HF"=>(EHF,"UHF energy")) + return OutDict("UHF"=>(EHF,"DF-UHF energy"), "HF"=>(EHF,"DF-UHF energy"), "E"=>(EHF,"DF-UHF energy")) end end #module From 378a90df893abaa0c3201c2211753158f28053b7 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Thu, 27 Jun 2024 09:50:24 +0200 Subject: [PATCH 33/44] Use Vector{Int} for spaces instead of a mixure with ranges Tests (julia 1.10 and 1.11) have shown that it's actually faster (and no problems with type stability) --- src/ecinfos.jl | 6 ++---- src/spinmatrix.jl | 4 ++-- 2 files changed, 4 insertions(+), 6 deletions(-) diff --git a/src/ecinfos.jl b/src/ecinfos.jl index c3f5da5..080934c 100644 --- a/src/ecinfos.jl +++ b/src/ecinfos.jl @@ -19,8 +19,6 @@ export isalphaspin, space4spin, spin4space, flipspin include("options.jl") -RangeOrVector = Union{UnitRange{Int},Vector{Int}} - """ ECInfo @@ -78,7 +76,7 @@ Base.@kwdef mutable struct ECInfo <: AbstractECInfo """ files::Dict{String,String} = Dict{String,String}() """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':'/'m'/'M' full MO. """ - space::Dict{Char,RangeOrVector} = Dict{Char,RangeOrVector}() + space::Dict{Char,Vector{Int}} = Dict{Char,Vector{Int}}() end """ @@ -152,7 +150,7 @@ function setup_space!(EC::ECInfo, 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 + SP[':'] = SP['m'] = SP['M'] = [1:norb;] return end diff --git a/src/spinmatrix.jl b/src/spinmatrix.jl index f717fa3..7a0c855 100644 --- a/src/spinmatrix.jl +++ b/src/spinmatrix.jl @@ -23,8 +23,8 @@ mutable struct SpinMatrix{T<:Number} end end -FSpinMatrix = SpinMatrix{Float64} -CSpinMatrix = SpinMatrix{ComplexF64} +const FSpinMatrix = SpinMatrix{Float64} +const CSpinMatrix = SpinMatrix{ComplexF64} function Base.length(mat::SpinMatrix) From 845cd0264766883e81df7275e5cf1d03ab7fdf51 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Thu, 27 Jun 2024 10:57:56 +0200 Subject: [PATCH 34/44] Move dynamic import of spinscaling factors to a separate function --- src/ccdriver.jl | 11 +++++++---- src/cctools.jl | 2 +- 2 files changed, 8 insertions(+), 5 deletions(-) diff --git a/src/ccdriver.jl b/src/ccdriver.jl index d27a337..a46be73 100644 --- a/src/ccdriver.jl +++ b/src/ccdriver.jl @@ -228,11 +228,11 @@ function output_energy(EC::ECInfo, En::OutDict, energies::OutDict, mname; print= mname*"-O"=>(En["EO"], "open-shell component to the energy")) methodroot = method_name(ECMethod(mname), root=true) # calc SCS energy (if available) - if hasfield(ECInfos.CcOptions, Symbol(lowercase(methodroot)*"_ssfac")) + if has_spinscalingfactor(methodroot*"_ssfac") # get SCS factors (e.g., mp2_ssfac, ccsd_ssfac, dcsd_ssfac) - ssfac = getfield(EC.options.cc, Symbol(lowercase(methodroot)*"_ssfac")) - osfac = getfield(EC.options.cc, Symbol(lowercase(methodroot)*"_osfac")) - ofac = getfield(EC.options.cc, Symbol(lowercase(methodroot)*"_ofac")) + ssfac = get_spinscalingfactor(EC, methodroot*"_ssfac") + osfac = get_spinscalingfactor(EC, methodroot*"_osfac") + ofac = get_spinscalingfactor(EC, methodroot*"_ofac") ΔE = En["E"] - En["ESS"] - En["EOS"] enescs = energies["HF"] + ΔE + En["ESS"]*ssfac + En["EOS"]*osfac + En["EO"]*ofac if print @@ -249,6 +249,9 @@ function output_energy(EC::ECInfo, En::OutDict, energies::OutDict, mname; print= return energies_out end +has_spinscalingfactor(name) = hasfield(ECInfos.CcOptions, Symbol(lowercase(name))) +get_spinscalingfactor(EC::ECInfo, name) = getfield(EC.options.cc, Symbol(lowercase(name)))::Float64 + """ eval_mp2_energy(EC::ECInfo, energies::OutDict, closed_shell, restricted) diff --git a/src/cctools.jl b/src/cctools.jl index ac46a64..31d6b6a 100644 --- a/src/cctools.jl +++ b/src/cctools.jl @@ -132,7 +132,7 @@ function spin_project_amplitudes(EC::ECInfo, with_singles=true) T1a = load2idx(EC, "T_vo") T1b = load2idx(EC, "T_VO") else - T1a = T1b = [] + T1a = T1b = zeros(0, 0) end T2a = load4idx(EC, "T_vvoo") T2b = load4idx(EC, "T_VVOO") From dec18566456d3f48bf56058dfe7abfedd21a8351 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Fri, 28 Jun 2024 14:09:39 +0200 Subject: [PATCH 35/44] Improve type stability of closed-shell ccsd --- src/cc.jl | 169 +++++++++++++++++++++------------------- src/cc_lagrange.jl | 187 +++++++++++++++++++++++---------------------- src/cc_triples.jl | 60 +++++++-------- src/cctools.jl | 17 +++-- src/descdict.jl | 6 +- src/dfcc.jl | 66 ++++++++-------- src/myio.jl | 27 ++++++- src/tensortools.jl | 18 +++++ src/utils.jl | 8 ++ 9 files changed, 313 insertions(+), 245 deletions(-) diff --git a/src/cc.jl b/src/cc.jl index 7225eff..6f453b1 100644 --- a/src/cc.jl +++ b/src/cc.jl @@ -300,9 +300,9 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 hd_vvvv = ints2(EC,v1*v2*v1*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 + vovv = NOTHING4idx save!(EC,"hd_"*v1*v2*v1*v2,hd_vvvv) - hd_vvvv = nothing + hd_vvvv = NOTHING4idx t1 = print_time(EC,t1,"dress hd_"*v1*v2*v1*v2,3) end # @@ -312,11 +312,11 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 hd_oooo2 = deepcopy(hd_oooo) oovo = ints2(EC,o1*o2*v1*o2) @tensoropt hd_oooo2[i,j,k,l] += oovo[i,j,d,l] * T1[d,k] - oovo = nothing + oovo = NOTHING4idx end ooov = ints2(EC,o1*o2*o1*v2) @tensoropt hd_oooo[i,j,k,l] += ooov[i,j,k,d] * T12[d,l] - ooov = nothing + ooov = NOTHING4idx t1 = print_time(EC,t1,"dress hd_"*o1*o2*o1*o2,3) if calc_d_vvoo # @@ -325,15 +325,15 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 vooo = ints2(EC,v1*o2*o1*o2) @tensoropt begin vooo[a,k,j,l] += voov[a,k,j,d] * T12[d,l] - voov = nothing + voov = NOTHING4idx hd_vvoo[a,c,j,l] -= vooo[a,k,j,l] * T12[c,k] - vooo = nothing + vooo = NOTHING4idx end vvov = ints2(EC,v1*v2*o1*v2) @tensoropt hd_vvoo[a,c,j,l] += vvov[a,c,j,d] * T12[d,l] - vvov = nothing + vvov = NOTHING4idx save!(EC,"hd_"*v1*v2*o1*o2,hd_vvoo) - hd_vvoo = nothing + hd_vvoo = NOTHING4idx t1 = print_time(EC,t1,"dress hd_"*v1*v2*o1*o2,3) end # <\hat a k| \hat j l> @@ -342,12 +342,12 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 @tensoropt hd_vooo[a,k,j,l] -= hd_oooo[k,i,l,j] * T1[a,i] else @tensoropt hd_vooo[a,k,j,l] -= hd_oooo2[i,k,j,l] * T1[a,i] - hd_oooo2 = nothing + hd_oooo2 = NOTHING4idx end if no2 > 0 vovo = ints2(EC,v1*o2*v1*o2) @tensoropt hd_vooo[a,k,j,l] += vovo[a,k,b,l] * T1[b,j] - vovo = nothing + vovo = NOTHING4idx end t1 = print_time(EC,t1,"dress hd_"*v1*o2*o1*o2,3) if mixed @@ -377,7 +377,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 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 + oOvV = NOTHING4idx 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 @@ -403,7 +403,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 if no2 > 0 @tensoropt hd_vovo[a,k,b,l] += vovv[a,k,b,d] * T12[d,l] end - vovv = nothing + vovv = NOTHING4idx if mixed # ovvv = ints2(EC,o1*v2*v1*v2) @@ -417,7 +417,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 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 + ovvv = NOTHING4idx end t1 = print_time(EC,t1,"dress hd_"*v1*o2*v1*o2,3) if calc_d_vvvo @@ -429,7 +429,7 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 hd_vvvo[a,c,b,l] += vvvv[a,c,b,d] * T12[d,l] end save!(EC,"hd_"*v1*v2*v1*o2,hd_vvvo) - hd_vvvo = nothing + hd_vvvo = NOTHING4idx if mixed hd_vvov = ints2(EC,v1*v2*o1*v2) @tensoropt begin @@ -437,9 +437,9 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 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 + hd_vvov = NOTHING4idx end - vvvv = nothing + vvvv = NOTHING4idx t1 = print_time(EC,t1,"dress hd_"*v1*v2*v1*o2,3) end @@ -451,14 +451,14 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 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_vovv = NOTHING4idx 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 + oovv = NOTHING4idx if calc_d_vvvv # d_vvvv = load4idx(EC,"hd_"*v1*v2*v1*v2) @@ -467,27 +467,27 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 end if !mixed @tensoropt d_vvvv[a,c,b,d] -= d_vovv[c,i,d,b] * T1[a,i] - d_vovv = nothing + d_vovv = NOTHING4idx else @tensoropt d_vvvv[a,c,b,d] -= d_ovvv[i,c,b,d] * T1[a,i] - d_ovvv = nothing + d_ovvv = NOTHING4idx end save!(EC,"d_"*v1*v2*v1*v2,d_vvvv) - d_vvvv = nothing + d_vvvv = NOTHING4idx t1 = print_time(EC,t1,"dress d_"*v1*v2*v1*v2,3) end # 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 + hd_vovo = NOTHING4idx + d_vovo = NOTHING4idx 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 + hd_ovov = NOTHING4idx + d_ovov = NOTHING4idx end t1 = print_time(EC,t1,"dress d_"*v1*o2*v1*o2,3) # @@ -508,16 +508,16 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 d_vvvo = load4idx(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 + d_vvvo = NOTHING4idx else d_vvvo = load4idx(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_vvvo = NOTHING4idx d_vvov = load4idx(EC,"hd_"*v1*v2*o1*v2) @tensoropt d_vvov[a,c,l,b] -= d_voov[a,i,l,b] * T12[c,i] save!(EC,"d_"*v1*v2*o1*v2,d_vvov) - d_vvov = nothing + d_vvov = NOTHING4idx end t1 = print_time(EC,t1,"dress d_"*v1*v2*v1*o2,3) end @@ -534,14 +534,14 @@ function calc_dressed_ints(EC::ECInfo, T1, T12, o1::Char, v1::Char, o2::Char, v2 d_vvoo = load4idx(EC,"hd_"*v1*v2*o1*o2) hd_vvvo = load4idx(EC,"hd_"*v1*v2*v1*o2) @tensoropt d_vvoo[a,c,j,l] += hd_vvvo[a,c,b,l] * T1[b,j] - hd_vvvo = nothing + hd_vvvo = NOTHING4idx 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 + d_vvoo = NOTHING4idx t1 = print_time(EC,t1,"dress d_"*v1*v2*o1*o2,3) end end @@ -577,7 +577,7 @@ function dress_fock_closedshell(EC::ECInfo, T1) end d_vovo = load4idx(EC,"d_vovo") @tensoropt fvv[a,b] := 2.0*d_vovo[a,k,b,k] - d_vovo = nothing + d_vovo = NOTHING4idx d_voov = load4idx(EC,"d_voov") @tensoropt fvv[a,b] -= d_voov[a,k,k,b] dfock[SP['o'],SP['o']] += foo @@ -626,11 +626,11 @@ function dress_fock_samespin(EC::ECInfo, T1, o1::Char, v1::Char) end d_vovo = load4idx(EC,"d_"*v1*o1*v1*o1) @tensoropt fvv[a,b] := d_vovo[a,k,b,k] - d_vovo = nothing + d_vovo = NOTHING4idx if no1 > 0 d_voov = load4idx(EC,"d_"*v1*o1*o1*v1) @tensoropt fvv[a,b] -= d_voov[a,k,k,b] - d_voov = nothing + d_voov = NOTHING4idx end dfock[SP[o1],SP[o1]] += foo dfock[SP[v1],SP[o1]] += fvo @@ -653,25 +653,25 @@ function dress_fock_oppositespin(EC::ECInfo) foo[i,j] := d_oooo[i,k,j,k] fOO[i,j] := d_oooo[k,i,k,j] end - d_oooo = nothing + d_oooo = NOTHING4idx d_vooo = load4idx(EC,"d_vOoO") @tensoropt fvo[a,i] := d_vooo[a,k,i,k] - d_vooo = nothing + d_vooo = NOTHING4idx d_ovoo = load4idx(EC,"d_oVoO") @tensoropt fVO[a,i] := d_ovoo[k,a,k,i] - d_ovoo = nothing + d_ovoo = NOTHING4idx d_oovo = load4idx(EC,"d_oOvO") @tensoropt fov[i,a] := d_oovo[i,k,a,k] - d_oovo = nothing + d_oovo = NOTHING4idx d_ooov = load4idx(EC,"d_oOoV") @tensoropt fOV[i,a] := d_ooov[k,i,k,a] - d_ooov = nothing + d_ooov = NOTHING4idx d_vovo = load4idx(EC,"d_vOvO") @tensoropt fvv[a,b] := d_vovo[a,k,b,k] - d_vovo = nothing + d_vovo = NOTHING4idx d_ovov = load4idx(EC,"d_oVoV") @tensoropt fVV[a,b] := d_ovov[k,a,k,b] - d_ovov = nothing + d_ovov = NOTHING4idx dfocka = load2idx(EC,"df_mm") dfocka[SP['o'],SP['o']] += foo @@ -1029,12 +1029,12 @@ function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false) D2 = calc_D2(EC, T1, T2)[:,:,trioo] # D^ij_rs @tensoropt K2pqx[p,r,x] := int2[p,r,q,s] * D2[q,s,x] - D2 = nothing + D2 = NOTHING3idx K2pq = Array{Float64}(undef,norb,norb,nocc,nocc) K2pq[:,:,trioo] = K2pqx trioor = CartesianIndex.(reverse.(Tuple.(trioo))) @tensor K2pq[:,:,trioor][p,q,x] = K2pqx[q,p,x] - K2pqx = nothing + K2pqx = NOTHING3idx else D2 = calc_D2(EC, T1, T2) # D^ij_rs @@ -1661,7 +1661,7 @@ function calc_cc_resid(EC::ECInfo, T1, T2, T3; dc=false, tworef=false, fixref=fa R1 = zeros(nvirt,nocc) - dfock = load(EC,"df_mm") + dfock = load2idx(EC,"df_mm") fij = dfock[SP['o'],SP['o']] fab = dfock[SP['v'],SP['v']] @@ -2016,13 +2016,36 @@ end - `"EW"` - singlet/triplet energy contribution (for 2D methods) """ function calc_cc(EC::ECInfo, method::ECMethod) + print_info(method_name(method)) + Amps, exc_ranges = starting_amplitudes(EC, method) + singles, doubles, triples = exc_ranges[1:3] + + Eh, NormT1, NormT2, NormT3 = cc_iterations!(Amps, singles, doubles, triples, EC, method) + + if method.exclevel[1] == :full + try2save_singles!(EC, Amps[singles]...) + end + try2save_doubles!(EC, Amps[doubles]...) + println() + if method.exclevel[3] == :full + output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2), "T3"=>sqrt(NormT3)]) + else + output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2)]) + end + println() + if has_prefix(method, "2D") + ene = Eh["E"] + Eh["EIAS"] + W = load1idx(EC,"2d_ccsd_W")[1] + push!(Eh, "EW"=>W, "E"=>ene) + end + return Eh +end + +function cc_iterations!(Amps, singles, doubles, triples, EC::ECInfo, method::ECMethod) dc = (method.theory[1:2] == "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) || has_prefix(method, "R") @assert (length(singles) == 2) && (length(doubles) == 3) && (length(triples) == 4) else @@ -2032,11 +2055,11 @@ function calc_cc(EC::ECInfo, method::ECMethod) diis = Diis(EC) NormR1 = 0.0 - NormT1 = 0.0 - NormT2 = 0.0 - NormT3 = 0.0 + NormT1::Float64 = 0.0 + NormT2::Float64 = 0.0 + NormT3::Float64 = 0.0 do_sing = (method.exclevel[1] == :full) - Eh = 0.0 + Eh = OutDict() En1 = 0.0 Eias = 0.0 converged = false @@ -2045,6 +2068,7 @@ function calc_cc(EC::ECInfo, method::ECMethod) for it in 1:EC.options.cc.maxit t1 = time_ns() Res = calc_cc_resid(EC, Amps...; dc, tworef, fixref) + @assert typeof(Res) == typeof(Amps) if restrict spin_project!(EC, Res...) end @@ -2105,23 +2129,10 @@ function calc_cc(EC::ECInfo, method::ECMethod) 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() - if method.exclevel[3] == :full - output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2), "T3"=>sqrt(NormT3)]) - else - output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2)]) - end - println() - if has_prefix(method, "2D") - ene = Eh["E"] + Eias - W = load1idx(EC,"2d_ccsd_W")[1] - push!(Eh, "EIAS"=>Eias, "EW"=>W, "E"=>ene) + if tworef + push!(Eh, "EIAS"=>Eias) end - return Eh + return Eh, NormT1, NormT2, NormT3 end """ @@ -2139,8 +2150,8 @@ function calc_ccsdt(EC::ECInfo, useT3=false, cc3=false) print_info("DC-CCSDT") end calc_integrals_decomposition(EC) - T1 = read_starting_guess4amplitudes(EC, 1) - T2 = read_starting_guess4amplitudes(EC, 2) + T1 = read_starting_guess4amplitudes(EC, Val(1)) + T2 = read_starting_guess4amplitudes(EC, Val(2)) if useT3 calc_triples_decomposition(EC) else @@ -2209,8 +2220,8 @@ end """ 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") + ooPfile, ooP = mmap3idx(EC, "d_ooL") + ovPfile, ovP = mmap3idx(EC, "d_ovL") Txyz = load3idx(EC, "T_XXX") U = load3idx(EC, "C_voX") @@ -2225,7 +2236,7 @@ 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_vvL") + vvPfile, vvP = mmap3idx(EC, "d_vvL") @tensoropt Bvo[a,i,P,X] := vvP[a,b,P] * U[b,i,X] close(vvPfile) vvP = nothing @@ -2286,7 +2297,7 @@ function calc_triples_decomposition(EC::ECInfo) nvirt = n_virt_orbs(EC) Triples_Amplitudes = zeros(nvirt, nocc, nvirt, nocc, nvirt, nocc) - t3file, T3 = mmap(EC, "T_vvvooo") + t3file, T3 = mmap4idx(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 @@ -2328,9 +2339,9 @@ end ``T^i_{aXY}`` from `T2` (and `UvoX`) """ function calc_4idx_T3T3_XY(EC::ECInfo, T2, UvoX, ϵX) - voPfile, voP = mmap(EC, "d_voL") - ooPfile, ooP = mmap(EC, "d_ooL") - vvPfile, vvP = mmap(EC, "d_vvL") + voPfile, voP = mmap3idx(EC, "d_voL") + ooPfile, ooP = mmap3idx(EC, "d_ooL") + vvPfile, vvP = mmap3idx(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] @@ -2411,10 +2422,10 @@ function calc_triples_residuals(EC::ECInfo, T1, T2, cc3 = false) #display(T3_XYZ) #load df coeff - ovPfile, ovP = mmap(EC, "d_ovL") - voPfile, voP = mmap(EC, "d_voL") - ooPfile, ooP = mmap(EC, "d_ooL") - vvPfile, vvP = mmap(EC, "d_vvL") + ovPfile, ovP = mmap3idx(EC, "d_ovL") + voPfile, voP = mmap3idx(EC, "d_voL") + ooPfile, ooP = mmap3idx(EC, "d_ooL") + vvPfile, vvP = mmap3idx(EC, "d_vvL") #load dressed fock matrices SP = EC.space diff --git a/src/cc_lagrange.jl b/src/cc_lagrange.jl index 7b504be..b3ecddb 100644 --- a/src/cc_lagrange.jl +++ b/src/cc_lagrange.jl @@ -12,14 +12,14 @@ function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false) nocc = n_occ_orbs(EC) norb = n_orbs(EC) - T1 = load(EC, "T_vo") - T2 = load(EC, "T_vvoo") + T1 = load2idx(EC, "T_vo") + T2 = load4idx(EC, "T_vvoo") # Calculate 1RDM intermediates D1, dD1 = calc_1RDM(EC, U1, U2, T1, T2) t1 = print_time(EC, t1, "calculate 1RDM",2) - fock = load(EC,"f_mm") - dfock = load(EC,"df_mm") + fock = load2idx(EC,"f_mm") + dfock = load2idx(EC,"df_mm") fov = fock[SP['o'],SP['v']] dfov = dfock[SP['o'],SP['v']] if length(U1) > 0 @@ -30,7 +30,7 @@ function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false) 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") + int2 = load4idx(EC, "d_oooo") if !dc @tensoropt int2[m,n,i,j] += oovv[m,n,c,d] * T2[c,d,i,j] end @@ -102,7 +102,7 @@ function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false) # ``x_a^e = \tilde T^{kl}_{ac} v_{kl}^{ec}`` @tensoropt xvv[a,e] := tT2[a,c,k,l] * oovv[k,l,e,c] t1 = print_time(EC, t1, "x_a^e = \\tilde T^{kl}_{ac} v_{kl}^{ec}",2) - int2 = load(EC, "d_voov") + int2 = load4idx(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] @@ -112,13 +112,13 @@ function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false) @tensoropt tR2[e,f,m,n] += 0.5 * U1[e,m] * dfov[n,f] t1 = print_time(EC, t1, "tR^{ef}_{mn} += 0.5 U_m^e \\hat f_n^f",2) end - int2 = load(EC, "d_vovv") + int2 = load4idx(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] t1 = print_time(EC, t1, "tR^{ef}_{mn} += 0.5 U_n^a \\hat v_{am}^{fe}",2) end - oovo = load(EC, "d_oovo") + oovo = load4idx(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] @@ -184,7 +184,7 @@ function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false) 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") + vT_ovoo = load4idx(EC, "vT_ovoo") @tensoropt R1[e,m] -= 2.0 * U2[e,b,i,j] * vT_ovoo[m,b,i,j] vT_ovoo = nothing t1 = print_time(EC, t1, "R^e_m -= 2 U_{ij}^{eb} (v_{mb}^{cd} T^{ij}_{cd})",2) @@ -197,7 +197,7 @@ function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false) pR2[e,f,m,n] -= U2[e,f,i,n] * (dfock[SP['o'],SP['o']][m,i] + fac * xoo[m,i]) end t1 = print_time(EC, t1, "pR^{ef}_{mn} += U_{in}^{af} (\\hat x_a^e δ_m^i - \\hat x_m^i δ_a^e)",2) - int2 = load(EC, "d_vovo") + int2 = load4idx(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] t1 = print_time(EC, t1, "pR^{ef}_{mn} -= U_{in}^{af} \\hat v_{am}^{ei}",2) @@ -215,7 +215,7 @@ function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false) @tensoropt R1[e,m] += dD1[p,q] * (2.0 * int2[:,:,:,SP['v']][q,m,p,e] - int2[:,:,SP['v'],:][q,m,e,p]) t1 = print_time(EC, t1, "R^e_m += \\hat D_p^q (2 v_{mq}^{ep} - v_{mq}^{pe})",2) # ``R^e_m -= 2 Λ_{ij}^{eb} \hat v_{mb}^{ij}`` - int2 = load(EC, "d_vooo") + int2 = load4idx(EC, "d_vooo") @tensoropt R1[e,m] -= 2.0 * U2[e,b,i,j] * int2[b,m,j,i] t1 = print_time(EC, t1, "R^e_m -= 2 U_{ij}^{eb} \\hat v_{mb}^{ij}",2) @tensoropt begin @@ -271,13 +271,13 @@ Return R1a, R1b, R2a, R2b, R2ab function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab; dc=false) t1 = time_ns() - T2ab = load(EC, "T_vVoO") + T2ab = load4idx(EC, "T_vVoO") # Calculate 1RDM intermediates - T1 = load(EC, "T_vo") - T2 = load(EC, "T_vvoo") + T1 = load2idx(EC, "T_vo") + T2 = load4idx(EC, "T_vvoo") D1α, dD1α = calc_1RDM(EC, U1a, U1b, U2a, U2ab, T1, T2, T2ab, :α) - T1 = load(EC, "T_VO") - T2 = load(EC, "T_VVOO") + T1 = load2idx(EC, "T_VO") + T2 = load4idx(EC, "T_VVOO") D1β, dD1β = calc_1RDM(EC, U1b, U1a, U2b, U2ab, T1, T2, T2ab, :β) T1 = T2 = T2ab = nothing t1 = print_time(EC, t1, "calculate 1RDM",2) @@ -320,8 +320,8 @@ function calc_ccsd_vector_times_Jacobian4spin(EC::ECInfo, U1, U2, U2ab, norb = n_orbs(EC) - fock = load(EC,"f_"*m4s*m4s) - dfock = load(EC,"df_"*m4s*m4s) + fock = load2idx(EC,"f_"*m4s*m4s) + dfock = load2idx(EC,"df_"*m4s*m4s) fov = fock[SP[o4s],SP[v4s]] dfov = dfock[SP[o4s],SP[v4s]] if length(U1) > 0 @@ -345,11 +345,11 @@ function calc_ccsd_vector_times_Jacobian4spin(EC::ECInfo, U1, U2, U2ab, R1 = U1 end - T1 = load(EC, "T_"*v4s*o4s) - T2 = load(EC, "T_"*v4s*v4s*o4s*o4s) + T1 = load2idx(EC, "T_"*v4s*o4s) + T2 = load4idx(EC, "T_"*v4s*v4s*o4s*o4s) oovv = ints2(EC,o4s*o4s*v4s*v4s) @tensoropt R2[e,f,m,n] := oovv[m,n,e,f] - oovv[n,m,e,f] - int2 = load(EC, "d_"*o4s*o4s*o4s*o4s) + int2 = load4idx(EC, "d_"*o4s*o4s*o4s*o4s) if !dc @tensoropt int2[m,n,i,j] += 0.5 * oovv[m,n,c,d] * T2[c,d,i,j] end @@ -404,14 +404,14 @@ function calc_ccsd_vector_times_Jacobian4spin(EC::ECInfo, U1, U2, U2ab, @tensoropt R2[e,f,m,n] += D2[m,n,k,l] * oovv[k,l,e,f] t1 = print_time(EC, t1, "R^{ef}_{mn} += D_{mn}^{kl} v_{kl}^{ef}",2) end - d_oovo = load(EC, "d_"*o4s*o4s*v4s*o4s) + d_oovo = load4idx(EC, "d_"*o4s*o4s*v4s*o4s) if length(U1) > 0 # ``R_e^m += D_{mj}^{kl} \hat v_{kl}^{ej}`` @tensoropt R1[e,m] += D2[m,j,k,l] * d_oovo[k,l,e,j] t1 = print_time(EC, t1, "R_e^m += D_{mj}^{kl} \\hat v_{kl}^{ej}",2) end # ``D_{ib}^{aj} = Λ_{ik}^{ac} T^{jk}_{bc} + Λ_{iK}^{aC} T^{jK}_{bC}`` - T2ab = load(EC, "T_vVoO") + T2ab = load4idx(EC, "T_vVoO") @tensoropt D2[a,b,i,j] := U2[a,c,i,k] * T2[b,c,j,k] if isα @tensoropt D2[a,b,i,j] += U2ab[a,C,i,K] * T2ab[b,C,j,K] @@ -425,7 +425,7 @@ function calc_ccsd_vector_times_Jacobian4spin(EC::ECInfo, U1, U2, U2ab, @tensoropt R1[e,m] += D2[e,d,i,l] * (d_oovo[m,l,d,i] - d_oovo[l,m,d,i]) t1 = print_time(EC, t1, "R_e^m += D_{id}^{el} (\\hat v_{ml}^{di}-\\hat v_{lm}^{di})",2) end - int2 = load(EC, "d_"*v4s*o4s*v4s*v4s) + int2 = load4idx(EC, "d_"*v4s*o4s*v4s*v4s) if length(R1) > 0 # ``R_e^m += D_{md}^{al} (\hat v_{al}^{ed}-\hat v_{al}^{de})`` @tensoropt R1[e,m] += D2[a,d,m,l] * (int2[a,l,e,d] - int2[a,l,d,e]) @@ -450,8 +450,8 @@ function calc_ccsd_vector_times_Jacobian4spin(EC::ECInfo, U1, U2, U2ab, end fac = dc ? 0.5 : 1.0 # ``aR^{ef}_{mn} += 0.5(\hat x_c^e Λ_{mn}^{cf} - \hat x_m^k Λ_{kn}^{ef})`` - x_vv = load(EC, "vT_"*v4s*v4s) - x_oo = load(EC, "vT_"*o4s*o4s) + x_vv = load2idx(EC, "vT_"*v4s*v4s) + x_oo = load2idx(EC, "vT_"*o4s*o4s) dx_vv = dfock[SP[v4s],SP[v4s]] - fac * x_vv dx_oo = dfock[SP[o4s],SP[o4s]] + fac * x_oo @tensoropt begin @@ -477,12 +477,12 @@ function calc_ccsd_vector_times_Jacobian4spin(EC::ECInfo, U1, U2, U2ab, end t1 = print_time(EC, t1, "aR^{ef}_{mn} += f D_m^k v_{kn}^{ef} - f D_c^e v_{mn}^{cf}",2) # ``aR^{ef}_{mn} += Λ_{in}^{af} \bar y_{am}^{ie}`` - vT_voov = load(EC, "vT_"*v4s*o4s*o4s*v4s) + vT_voov = load4idx(EC, "vT_"*v4s*o4s*o4s*v4s) @tensoropt aR2[e,f,m,n] += U2[a,f,i,n] * vT_voov[a,m,i,e] vT_voov = nothing t1 = print_time(EC, t1, "aR^{ef}_{mn} += U_{in}^{af} \\bar y_{am}^{ie}",2) # ``aR^{ef}_{mn} += Λ_{mJ}^{eB} \bar y_{Bn}^{Jf}`` - vT_VoOv = load(EC, "vT_"*v4os*o4s*o4os*v4s) + vT_VoOv = load4idx(EC, "vT_"*v4os*o4s*o4os*v4s) if isα @tensoropt aR2[e,f,m,n] += U2ab[e,B,m,J] * vT_VoOv[B,n,J,f] else @@ -496,16 +496,16 @@ function calc_ccsd_vector_times_Jacobian4spin(EC::ECInfo, U1, U2, U2ab, t1 = print_time(EC, t1, "R^{ef}_{mn} += aR^{ef}_{mn} + aR^{fe}_{nm} - aR^{ef}_{nm} - aR^{fe}_{mn}",2) if length(R1) > 0 # ``R^e_m -= Λ_{ij}^{eb} \hat v_{bm}^{ji}`` - int2 = load(EC, "d_"*v4s*o4s*o4s*o4s) + int2 = load4idx(EC, "d_"*v4s*o4s*o4s*o4s) @tensoropt R1[e,m] -= U2[b,e,j,i] * int2[b,m,j,i] int2 = nothing t1 = print_time(EC, t1, "R^e_m -= U_{ij}^{eb} \\hat v_{bm}^{ji}",2) # ``R^e_m -= 0.5 Λ_{ij}^{eb} (\hat v_{mb}^{cd} T^{ij}_{cd})`` - vT_ovoo = load(EC, "vT_"*o4s*v4s*o4s*o4s) + vT_ovoo = load4idx(EC, "vT_"*o4s*v4s*o4s*o4s) @tensoropt R1[e,m] -= 0.5 * U2[e,b,i,j] * vT_ovoo[m,b,i,j] t1 = print_time(EC, t1, "R^e_m -= 0.5 U_{ij}^{eb} (\\hat v_{mb}^{cd} T^{ij}_{cd})",2) # ``R^e_m -= Λ_{iJ}^{eB} (\hat v_{mB}^{cD} T^{iJ}_{cD})`` - vT_ovoo = load(EC, "vT_"*o4s*v4os*o4s*o4os) + vT_ovoo = load4idx(EC, "vT_"*o4s*v4os*o4s*o4os) if isα @tensoropt R1[e,m] -= U2ab[e,B,i,J] * vT_ovoo[m,B,i,J] else @@ -539,14 +539,14 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab noccb = n_occb_orbs(EC) norb = n_orbs(EC) - dfocka = load(EC,"df_mm") - dfockb = load(EC,"df_MM") + dfocka = load2idx(EC,"df_mm") + dfockb = load2idx(EC,"df_MM") dfaov = dfocka[SP['o'],SP['v']] dfbov = dfockb[SP['O'],SP['V']] if length(U1a) > 0 # ``R^e_m -= Λ_{iJ}^{eB} \hat v_{mB}^{iJ}`` - int2 = load(EC, "d_oVoO") + int2 = load4idx(EC, "d_oVoO") @tensoropt R1a[e,m] := - U2ab[e,B,i,J] * int2[m,B,i,J] int2 = nothing else @@ -554,15 +554,15 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab end if length(U1b) > 0 # ``R^E_M -= Λ_{jI}^{bE} \hat v_{bM}^{jI}`` - int2 = load(EC, "d_vOoO") + int2 = load4idx(EC, "d_vOoO") @tensoropt R1b[E,M] := - U2ab[b,E,j,I] * int2[b,M,j,I] int2 = nothing else R1b = U1b end - T1a = load(EC, "T_vo") - T1b = load(EC, "T_VO") + T1a = load2idx(EC, "T_vo") + T1b = load2idx(EC, "T_VO") # the 4-external part if EC.options.cc.use_kext # the `kext` part @@ -615,8 +615,8 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab oOvV = ints2(EC,"oOvV") @tensoropt R2[e,F,m,N] += oOvV[m,N,e,F] - T2ab = load(EC, "T_vVoO") - int2 = load(EC, "d_oOoO") + T2ab = load4idx(EC, "T_vVoO") + int2 = load4idx(EC, "d_oOoO") if !dc @tensoropt int2[m,N,i,J] += oOvV[m,N,c,D] * T2ab[c,D,i,J] end @@ -632,13 +632,13 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab @tensoropt R2[e,F,m,N] += D2[m,N,k,L] * oOvV[k,L,e,F] t1 = print_time(EC, t1, "R^{eF}_{mN} += D_{mN}^{kL} v_{kL}^{eF}",2) end - d_oOvO = load(EC, "d_oOvO") + d_oOvO = load4idx(EC, "d_oOvO") if length(R1a) > 0 # ``R^e_m += D_{mJ}^{kL} \hat v_{kL}^{eJ}`` @tensoropt R1a[e,m] += D2[m,J,k,L] * d_oOvO[k,L,e,J] t1 = print_time(EC, t1, "R^e_m += D_{mJ}^{kL} \\hat v_{kL}^{eJ}",2) end - d_oOoV = load(EC, "d_oOoV") + d_oOoV = load4idx(EC, "d_oOoV") if length(R1b) > 0 # ``R^E_M += D_{jM}^{lK} \hat v_{lK}^{jE}`` @tensoropt R1b[E,M] += D2[j,M,l,K] * d_oOoV[l,K,j,E] @@ -647,7 +647,7 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab if length(R1a) > 0 # ``\bar D_{iB}^{aJ} = Λ_{ik}^{ac} T^{kJ}_{cB} + Λ_{iK}^{aC} T^{JK}_{BC}`` @tensoropt D2[a,B,i,J] := U2a[a,c,i,k] * T2ab[c,B,k,J] - T2b = load(EC, "T_VVOO") + T2b = load4idx(EC, "T_VVOO") @tensoropt D2[a,B,i,J] += U2ab[a,C,i,K] * T2b[C,B,K,J] t1 = print_time(EC, t1, "\\bar D_{iB}^{aJ} = U_{ik}^{ac} T^{kJ}_{cB} + U_{iK}^{aC} T^{JK}_{BC}",2) T2b = nothing @@ -655,7 +655,7 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab @tensoropt R1a[e,m] -= D2[e,D,i,L] * d_oOoV[m,L,i,D] t1 = print_time(EC, t1, "R_e^m -= \\bar D_{iD}^{eL} \\hat v_{mL}^{iD}",2) end - d_vOvV = load(EC, "d_vOvV") + d_vOvV = load4idx(EC, "d_vOvV") if length(R1a) > 0 # ``R^e_m += \bar D_{mD}^{aL} \hat v_{aL}^{eD}`` @tensoropt R1a[e,m] += D2[a,D,m,L] * d_vOvV[a,L,e,D] @@ -687,7 +687,7 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab if length(R1b) > 0 # ``\bar D_{Ib}^{Aj} = Λ_{IK}^{AC} T^{jK}_{bC} + Λ_{kI}^{cA} T^{jk}_{bc}`` @tensoropt D2[A,b,I,j] := U2b[A,C,I,K] * T2ab[b,C,j,K] - T2a = load(EC, "T_vvoo") + T2a = load4idx(EC, "T_vvoo") @tensoropt D2[A,b,I,j] += U2ab[c,A,k,I] * T2a[c,b,k,j] t1 = print_time(EC, t1, "\\bar D_{Ib}^{Aj} = U_{IK}^{AC} T^{jK}_{bC} + U_{kI}^{cA} T^{jk}_{bc}",2) T2a = nothing @@ -695,7 +695,7 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab @tensoropt R1b[E,M] -= D2[E,d,I,l] * d_oOvO[l,M,d,I] t1 = print_time(EC, t1, "R_E^M -= \\bar D_{Id}^{El} \\hat v_{lM}^{dI}",2) end - d_oVvV = load(EC, "d_oVvV") + d_oVvV = load4idx(EC, "d_oVvV") if length(R1b) > 0 # ``R^E_M += \bar D_{Md}^{Al} \hat v_{lA}^{dE}`` @tensoropt R1b[E,M] += D2[A,d,M,l] * d_oVvV[l,A,d,E] @@ -744,10 +744,10 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab d_oOvO = nothing fac = dc ? 0.5 : 1.0 # ``R^{eF}_{mN} += \hat x_c^e Λ_{mN}^{cF} - \hat x_m^k Λ_{kN}^{eF} + ...`` - x_vv = load(EC, "vT_vv") - x_VV = load(EC, "vT_VV") - x_oo = load(EC, "vT_oo") - x_OO = load(EC, "vT_OO") + x_vv = load2idx(EC, "vT_vv") + x_VV = load2idx(EC, "vT_VV") + x_oo = load2idx(EC, "vT_oo") + x_OO = load2idx(EC, "vT_OO") dx_vv = dfocka[SP['v'],SP['v']] - fac * x_vv dx_VV = dfockb[SP['V'],SP['V']] - fac * x_VV dx_oo = dfocka[SP['o'],SP['o']] + fac * x_oo @@ -768,35 +768,35 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab end t1 = print_time(EC, t1, "R^{eF}_{mN} += f D_m^k v_{kN}^{eF} - f D_c^e v_{mN}^{cF} + ...",2) # ``R^{eF}_{mN} += Λ_{iN}^{aF} \bar y_{am}^{ie}`` - vT_voov = load(EC, "vT_voov") + vT_voov = load4idx(EC, "vT_voov") @tensoropt R2[e,F,m,N] += U2ab[a,F,i,N] * vT_voov[a,m,i,e] vT_voov = nothing t1 = print_time(EC, t1, "R^{eF}_{mN} += U_{iN}^{aF} \\bar y_{am}^{ie}",2) # ``R^{eF}_{mN} += Λ_{mJ}^{eB} \bar y_{BN}^{JF}`` - vT_VOOV = load(EC, "vT_VOOV") + vT_VOOV = load4idx(EC, "vT_VOOV") @tensoropt R2[e,F,m,N] += U2ab[e,B,m,J] * vT_VOOV[B,N,J,F] vT_VOOV = nothing t1 = print_time(EC, t1, "R^{eF}_{mN} += U_{mJ}^{eB} \\bar y_{BN}^{JF}",2) # ``R^{eF}_{mN} += Λ_{im}^{ae} \bar y_{aN}^{iF}`` - vT_vOoV = load(EC, "vT_vOoV") + vT_vOoV = load4idx(EC, "vT_vOoV") @tensoropt R2[e,F,m,N] += U2a[a,e,i,m] * vT_vOoV[a,N,i,F] vT_vOoV = nothing t1 = print_time(EC, t1, "R^{eF}_{mN} += U_{im}^{ae} \\bar y_{aN}^{iF}",2) # ``R^{eF}_{mN} += Λ_{IN}^{AF} \bar y_{Am}^{Ie}`` - vT_VoOv = load(EC, "vT_VoOv") + vT_VoOv = load4idx(EC, "vT_VoOv") @tensoropt R2[e,F,m,N] += U2b[A,F,I,N] * vT_VoOv[A,m,I,e] vT_VoOv = nothing t1 = print_time(EC, t1, "R^{eF}_{mN} += U_{IN}^{AF} \\bar y_{Am}^{Ie}",2) # ``R^{eF}_{mN} -= Λ_{mJ}^{aF} (\hat v_{aN}^{eJ} \red{- v_{kN}^{eD} T^{kJ}_{aD}})`` - int2 = load(EC, "d_vOvO") + int2 = load4idx(EC, "d_vOvO") if !dc - T2ab = load(EC, "T_vVoO") + T2ab = load4idx(EC, "T_vVoO") @tensoropt int2[a,N,e,J] -= oOvV[k,N,e,D] * T2ab[a,D,k,J] end @tensoropt R2[e,F,m,N] -= U2ab[a,F,m,J] * int2[a,N,e,J] t1 = print_time(EC, t1, "R^{eF}_{mN} -= U_{mJ}^{aF} (\\hat v_{aN}^{eJ} + v_{kN}^{eD} T^{kJ}_{aD})",2) # ``R^{eF}_{mN} -= Λ_{iN}^{eB} (\hat v_{mB}^{iF} \red{- v_{mL}^{cF} T^{iL}_{cB}})`` - int2 = load(EC, "d_oVoV") + int2 = load4idx(EC, "d_oVoV") if !dc @tensoropt int2[m,B,i,F] -= oOvV[m,L,c,F] * T2ab[c,B,i,L] T2ab = nothing @@ -972,7 +972,7 @@ end and store as `vT_ovoo[m,b,i,j]`. """ function calc_3ext_times_T2(EC::ECInfo, T2::AbstractArray, o1::Char='o', v1::Char='v', o2::Char='o', v2::Char='v') - int2 = load(EC, "d_"*v2*o1*v2*v1) + int2 = load4idx(EC, "d_"*v2*o1*v2*v1) @tensoropt vT_ovoo[m,b,i,j] := int2[b,m,d,c] * T2[d,c,j,i] save!(EC, "vT_"*o1*v2*o1*o2, vT_ovoo) end @@ -989,7 +989,7 @@ end function calc_3ext_times_T2(EC::ECInfo, T2a::AbstractArray, T2b::AbstractArray, T2ab::AbstractArray) calc_3ext_times_T2(EC, T2a, 'o', 'v', 'o', 'v') calc_3ext_times_T2(EC, T2b, 'O', 'V', 'O', 'V') - int2 = load(EC, "d_oVvV") + int2 = load4idx(EC, "d_oVvV") @tensoropt vT_oVoO[m,B,i,J] := int2[m,B,c,D] * T2ab[c,D,i,J] save!(EC, "vT_oVoO", vT_oVoO) int2 = vT_oVoO = nothing @@ -1039,9 +1039,9 @@ end """ function calc_rings_vT2(EC::ECInfo, T2a::AbstractArray, T2b::AbstractArray, T2ab::AbstractArray; dc=false) # αα and βα - vT_voov = load(EC, "d_voov") - @tensoropt vT_voov[a,m,i,e] -= load(EC, "d_vovo")[a,m,e,i] - @tensoropt vT_VoOv[B,n,J,f] := load(EC, "d_oVvO")[n,B,f,J] + vT_voov = load4idx(EC, "d_voov") + @tensoropt vT_voov[a,m,i,e] -= load4idx(EC, "d_vovo")[a,m,e,i] + @tensoropt vT_VoOv[B,n,J,f] := load4idx(EC, "d_oVvO")[n,B,f,J] # add x terms oovv = ints2(EC, "oovv") if dc @@ -1054,9 +1054,9 @@ function calc_rings_vT2(EC::ECInfo, T2a::AbstractArray, T2b::AbstractArray, T2ab @tensoropt vT_VoOv[A,m,I,e] += T2ab[d,A,l,I] * int2[l,m,d,e] # ββ and αβ - vT_VOOV = load(EC, "d_VOOV") - @tensoropt vT_VOOV[A,M,I,E] -= load(EC, "d_VOVO")[A,M,E,I] - vT_vOoV = load(EC, "d_vOoV") + vT_VOOV = load4idx(EC, "d_VOOV") + @tensoropt vT_VOOV[A,M,I,E] -= load4idx(EC, "d_VOVO")[A,M,E,I] + vT_vOoV = load4idx(EC, "d_vOoV") # add x terms oovv = ints2(EC, "OOVV") if dc @@ -1089,11 +1089,11 @@ end 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") + T2 = load4idx(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") + T1 = load2idx(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] @@ -1111,16 +1111,16 @@ end Return ``⟨Λ|Ψ⟩ = ⟨Λ_1|T_1⟩ + ⟨Λ_2|T_2+\\frac{1}{2}T_1 T_1⟩``. """ function calc_correlation_norm(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab) - T2 = load(EC, "T_vvoo") + T2 = load4idx(EC, "T_vvoo") Norm = 0.0 @tensoropt Norm += 0.25*(U2a[a,b,i,j] * T2[a,b,i,j]) - T2 = load(EC, "T_VVOO") + T2 = load4idx(EC, "T_VVOO") @tensoropt Norm += 0.25*(U2b[a,b,i,j] * T2[a,b,i,j]) - T2 = load(EC, "T_vVoO") + T2 = load4idx(EC, "T_vVoO") @tensoropt Norm += U2ab[a,b,i,j] * T2[a,b,i,j] if length(U1a) > 0 || length(U1b) > 0 - T1a = load(EC, "T_vo") - T1b = load(EC, "T_VO") + T1a = load2idx(EC, "T_vo") + T1b = load2idx(EC, "T_VO") if length(T1a) > 0 @tensoropt Norm += 0.5*(U2a[a,b,i,j] * T1a[a,i] * T1a[b,j]) @tensoropt Norm += U1a[a,i] * T1a[a,i] @@ -1144,10 +1144,23 @@ end 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] + + NormLM1, NormLM2 = lm_cc_iterations!(LMs, singles, doubles, triples, EC, method) + + if method.exclevel[1] == :full + try2save_singles!(EC, LMs[singles]...; type="LM") + end + try2save_doubles!(EC, LMs[doubles]...; type="LM") + println() + output_norms(["LM1"=>sqrt(NormLM1), "LM2"=>sqrt(NormLM2)]) + println() +end + +function lm_cc_iterations!(LMs, singles, doubles, triples, EC::ECInfo, method::ECMethod) + dc = (method.theory == "DC" || last(method.theory,2) == "DC") if is_unrestricted(method) @assert (length(singles) == 2) && (length(doubles) == 3) && (length(triples) == 4) else @@ -1160,21 +1173,21 @@ function calc_lm_cc(EC::ECInfo, method::ECMethod) calc_vT2_intermediates(EC, LMs[doubles]...; dc) diis = Diis(EC) - transform_amplitudes2lagrange_multipliers!(LMs, exc_ranges) + transform_amplitudes2lagrange_multipliers!(LMs, (singles,doubles,triples)) do_sing = (method.exclevel[1] == :full) - if !do_sing - if is_unrestricted(method) - LMs[singles[1]] = Float64[] - LMs[singles[2]] = Float64[] - else - LMs[singles[1]] = Float64[] - end - end + # if !do_sing + # if is_unrestricted(method) + # LMs[singles[1]] = Float64[] + # LMs[singles[2]] = Float64[] + # else + # LMs[singles[1]] = Float64[] + # end + # end NormR1 = 0.0 - NormLM1 = 0.0 - NormLM2 = 0.0 + NormLM1::Float64 = 0.0 + NormLM2::Float64 = 0.0 ΛTNorm = 0.0 converged = false t0 = time_ns() @@ -1208,11 +1221,5 @@ function calc_lm_cc(EC::ECInfo, method::ECMethod) 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() - output_norms(["LM1"=>sqrt(NormLM1), "LM2"=>sqrt(NormLM2)]) - println() + return NormLM1, NormLM2 end \ No newline at end of file diff --git a/src/cc_triples.jl b/src/cc_triples.jl index cdba3fc..d60ccdd 100644 --- a/src/cc_triples.jl +++ b/src/cc_triples.jl @@ -37,8 +37,8 @@ end Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`. """ function calc_pertT_closed_shell(EC::ECInfo; save_t3=false) - T1 = load(EC,"T_vo") - T2 = load(EC,"T_vvoo") + T1 = load2idx(EC,"T_vo") + T2 = load4idx(EC,"T_vvoo") # ``v_{ij}^{ab}``, reordered to ``v^{ab}_{ij}`` vv_oo = permutedims(ints2(EC,"oovv"),[3,4,1,2]) # ``v_{ab}^{ck}`` @@ -137,7 +137,7 @@ function calc_pertT_closed_shell(EC::ECInfo; save_t3=false) # singles contribution @tensoropt En3 = T1[a,i] * IntX[a,i] # fock contribution - fov = load(EC,"f_mm")[EC.space['o'],EC.space['v']] + fov = load2idx(EC,"f_mm")[EC.space['o'],EC.space['v']] @tensoropt En3 += fov[i,a] * IntY[a,i] En3 += Enb3 return OutDict("ET3"=>En3, "ET3b"=>Enb3) @@ -153,10 +153,10 @@ end Return ( `"ET3"`=(T) energy, `"ET3b"`=[T] energy) `OutDict`. """ function calc_ΛpertT_closed_shell(EC::ECInfo) - T1 = load(EC,"T_vo") - T2 = load(EC,"T_vvoo") - U1 = load(EC,"U_vo") - U2 = contra2covariant(load(EC,"U_vvoo")) + T1 = load2idx(EC,"T_vo") + T2 = load4idx(EC,"T_vvoo") + U1 = load2idx(EC,"U_vo") + U2 = contra2covariant(load4idx(EC,"U_vvoo")) # ``v_{ij}^{ab}``, reordered to ``v^{ab}_{ij}`` vv_oo = permutedims(ints2(EC,"oovv"),[3,4,1,2]) # ``v_{ab}^{ck}`` @@ -273,7 +273,7 @@ function calc_ΛpertT_closed_shell(EC::ECInfo) # 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']] + fov = load2idx(EC,"f_mm")[EC.space['o'],EC.space['v']] @tensoropt En3 += fov[i,a] * IntY[a,i] En3 += Enb3 return OutDict("ET3"=>En3, "ET3b"=>Enb3) @@ -287,19 +287,19 @@ end Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`. """ function calc_pertT_unrestricted(EC::ECInfo) - T1a = load(EC,"T_vo") - T2 = load(EC,"T_vvoo") + T1a = load2idx(EC,"T_vo") + T2 = load4idx(EC,"T_vvoo") En3a, Enb3a = values(calc_pertT_samespin(EC, T1a, T2, :α)) - T1b = load(EC,"T_VO") - T2ba = permutedims(load(EC,"T_vVoO"), [2,1,4,3]) + T1b = load2idx(EC,"T_VO") + T2ba = permutedims(load4idx(EC,"T_vVoO"), [2,1,4,3]) En3ab, Enb3ab = values(calc_pertT_mixedspin(EC, T1a, T2, T1b, T2ba, :α)) T2ba = nothing - T2 = load(EC,"T_VVOO") + T2 = load4idx(EC,"T_VVOO") En3b, Enb3b = values(calc_pertT_samespin(EC, T1b, T2, :β)) - T2ab = load(EC,"T_vVoO") + T2ab = load4idx(EC,"T_vVoO") En3ba, Enb3ba = values(calc_pertT_mixedspin(EC, T1b, T2, T1a, T2ab, :β)) En3 = En3a + En3b + En3ab + En3ba @@ -315,24 +315,24 @@ end Return ( `"ET3"`=(T)-energy, `"ET3b"`=[T]-energy)) `OutDict`. """ function calc_ΛpertT_unrestricted(EC::ECInfo) - U1a = load(EC,"U_vo") - U1b = load(EC,"U_VO") - T2 = load(EC,"T_vvoo") - U2 = load(EC,"U_vvoo") + U1a = load2idx(EC,"U_vo") + U1b = load2idx(EC,"U_VO") + T2 = load4idx(EC,"T_vvoo") + U2 = load4idx(EC,"U_vvoo") En3a, Enb3a = values(calc_ΛpertT_samespin(EC, T2, U1a, U2, :α)) - T2ba = permutedims(load(EC,"T_vVoO"), [2,1,4,3]) - U2ba = permutedims(load(EC,"U_vVoO"), [2,1,4,3]) + T2ba = permutedims(load4idx(EC,"T_vVoO"), [2,1,4,3]) + U2ba = permutedims(load4idx(EC,"U_vVoO"), [2,1,4,3]) En3ab, Enb3ab = values(calc_ΛpertT_mixedspin(EC, T2, T2ba, U1a, U2, U1b, U2ba, :α)) T2ba = nothing U2ba = nothing - T2 = load(EC,"T_VVOO") - U2 = load(EC,"U_VVOO") + T2 = load4idx(EC,"T_VVOO") + U2 = load4idx(EC,"U_VVOO") En3b, Enb3b = values(calc_ΛpertT_samespin(EC, T2, U1b, U2, :β)) - T2ab = load(EC,"T_vVoO") - U2ab = load(EC,"U_vVoO") + T2ab = load4idx(EC,"T_vVoO") + U2ab = load4idx(EC,"U_vVoO") En3ba, Enb3ba = values(calc_ΛpertT_mixedspin(EC, T2, T2ab, U1b, U2, U1a, U2ab, :β)) En3 = En3a + En3b + En3ab + En3ba @@ -423,7 +423,7 @@ function calc_pertT_samespin(EC::ECInfo, T1, T2, spin::Symbol) @tensoropt En3 = T1[a,i] * IntX[a,i] # fock contribution m = space4spin('m', spin==:α) - fov = load(EC,"f_"*m*m)[SP[o],SP[v]] + fov = load2idx(EC,"f_"*m*m)[SP[o],SP[v]] @tensoropt En3 += 0.5 * (fov[i,a] * IntY[a,i]) En3 += Enb3 return OutDict("ET3"=>En3, "ET3b"=>Enb3) @@ -558,10 +558,10 @@ function calc_pertT_mixedspin(EC::ECInfo, T1, T2, T1os, T2mix, spin::Symbol) @tensoropt En3 += T1os[A,I] * IntXos[A,I] # fock contribution m = space4spin('m', isα) - fov = load(EC,"f_"*m*m)[SP[o],SP[v]] + fov = load2idx(EC,"f_"*m*m)[SP[o],SP[v]] @tensoropt En3 += fov[i,a] * IntY[a,i] M = space4spin('m', !isα) - fOV = load(EC,"f_"*M*M)[SP[O],SP[V]] + fOV = load2idx(EC,"f_"*M*M)[SP[O],SP[V]] @tensoropt En3 += 0.5 * (fOV[I,A] * IntYos[A,I]) En3 += Enb3 return OutDict("ET3"=>En3, "ET3b"=>Enb3) @@ -681,7 +681,7 @@ function calc_ΛpertT_samespin(EC::ECInfo, T2, U1, U2, spin::Symbol) @tensoropt En3 = U1[a,i] * IntX[a,i] # fock contribution m = space4spin('m', spin==:α) - fov = load(EC,"f_"*m*m)[SP[o],SP[v]] + fov = load2idx(EC,"f_"*m*m)[SP[o],SP[v]] @tensoropt En3 += 0.5 * (fov[i,a] * IntY[a,i]) En3 += Enb3 return OutDict("ET3"=>En3, "ET3b"=>Enb3) @@ -875,10 +875,10 @@ function calc_ΛpertT_mixedspin(EC::ECInfo, T2, T2mix, U1, U2, U1os, U2mix, spin @tensoropt En3 += U1os[A,I] * IntXos[A,I] # fock contribution m = space4spin('m', isα) - fov = load(EC,"f_"*m*m)[SP[o],SP[v]] + fov = load2idx(EC,"f_"*m*m)[SP[o],SP[v]] @tensoropt En3 += fov[i,a] * IntY[a,i] M = space4spin('m', !isα) - fOV = load(EC,"f_"*M*M)[SP[O],SP[V]] + fOV = load2idx(EC,"f_"*M*M)[SP[O],SP[V]] @tensoropt En3 += 0.5 * (fOV[I,A] * IntYos[A,I]) En3 += Enb3 return OutDict("ET3"=>En3, "ET3b"=>Enb3) diff --git a/src/cctools.jl b/src/cctools.jl index 4f37862..be1eaba 100644 --- a/src/cctools.jl +++ b/src/cctools.jl @@ -641,14 +641,14 @@ function try2start_doubles(EC::ECInfo; type="T") end """ - read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...) + read_starting_guess4amplitudes(EC::ECInfo, ::Val{level}, 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...) +function read_starting_guess4amplitudes(EC::ECInfo, ::Val{level}, spins...) where level if length(spins) == 0 spins = [:α for i in 1:level] end @@ -664,9 +664,9 @@ function read_starting_guess4amplitudes(EC::ECInfo, level::Int, spins...) end filename = "T_"*spaces if file_exists(EC, filename) - return load(EC, filename) + return load(EC, filename, Val(level*2)) else - return zeros(len_spaces(EC, spaces)...) + return zeros(len_spaces(EC, spaces)...)::Array{Float64,level*2} end end @@ -731,11 +731,11 @@ function starting_amplitudes(EC::ECInfo, method::ECMethod) end 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] + exc_ranges = UnitRange{Int}[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] + exc_ranges = UnitRange{Int}[1:1, 2:2, 3:3] spins = [(:α,), (:α, :α), (:α, :α, :α)] end Amps = AbstractArray[Float64[] for i in 1:namps] @@ -743,11 +743,11 @@ function starting_amplitudes(EC::ECInfo, method::ECMethod) 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]...) + Amps[iamp] = read_starting_guess4amplitudes(EC, Val(iex), spins[iamp]...) end end end - return Amps, exc_ranges + return Tuple(Amps), exc_ranges end """ @@ -763,6 +763,7 @@ function transform_amplitudes2lagrange_multipliers!(Amps, exc_ranges) @assert (unrestricted && length(doubles) == 3) || (!unrestricted && length(doubles) == 1) # add singles to doubles add_singles2doubles!(Amps[doubles]..., Amps[singles]...) + return end """ diff --git a/src/descdict.jl b/src/descdict.jl index a57915e..b6632b5 100644 --- a/src/descdict.jl +++ b/src/descdict.jl @@ -330,14 +330,14 @@ function Base.push!(dict::ODDict{K, V}, pair::Pair{K, Tuple{V, String}}) where { push!(dict, pair.first, pair.second...) end -function Base.push!(dict::ODDict{K, V}, pairs::Pair{K, V}...) where {K, V} +function Base.push!(dict::ODDict{K, V}, pairs::Vararg{Pair{K, V},N}) where {K, V, N} for pair in pairs - push!(dict, pair) + push!(dict, pair.first, pair.second::V) end return dict end -function Base.push!(dict::ODDict{K, V}, pairs::Pair{K, Tuple{V, String}}...) where {K, V} +function Base.push!(dict::ODDict{K, V}, pairs::Vararg{Pair{K, Tuple{V, String}}}) where {K, V} for pair in pairs push!(dict, pair) end diff --git a/src/dfcc.jl b/src/dfcc.jl index 840ade8..2af5734 100644 --- a/src/dfcc.jl +++ b/src/dfcc.jl @@ -33,13 +33,13 @@ export calc_dressed_3idx, calc_svd_dc """ function get_ssv_osvˣˣ(EC::ECInfo) if file_exists(EC, "ssd_^XX") - return load(EC, "ssd_^XX"), load(EC, "osd_^XX") + return load2idx(EC, "ssd_^XX"), load2idx(EC, "osd_^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") + UvoX = load3idx(EC, "C_voX") + ovLfile, ovL = mmap3idx(EC, "d_ovL") nocc, nvirt, nL = size(ovL) LBlks = get_auxblks(nL) @@ -68,8 +68,8 @@ end """ function gen_vₓˣᴸ(EC::ECInfo) t1 = time_ns() - UvoX = load(EC, "C_voX") - mmLfile, mmL = mmap(EC, "mmL") + UvoX = load3idx(EC, "C_voX") + mmLfile, mmL = mmap3idx(EC, "mmL") SP = EC.space nL = size(mmL, 3) nX = size(UvoX, 3) @@ -109,7 +109,7 @@ function calc_deco_hylleraas(EC::ECInfo, T1, T2, R1, R2) error("Wrong dimensionality of T2!") end if full_t2 - ovL = load(EC, "d_ovL") + ovL = load3idx(EC, "d_ovL") @tensoropt begin int2[a,b,i,j] := R2[a,b,i,j] + ovL[i,a,L] * ovL[j,b,L] ET2d = T2[a,b,i,j] * int2[a,b,i,j] @@ -125,14 +125,14 @@ function calc_deco_hylleraas(EC::ECInfo, T1, T2, R1, R2) ET2OS = T2[X,Y] * (osvxx[X,Y] + R2[X,Y]) ET2SS = T2[Y,X] * (ssvxx[X,Y] + R2[X,Y]) end - UvoX = load(EC, "C_voX") + UvoX = load3idx(EC, "C_voX") @tensoropt ET2SS -= T2[X,Y] * ((((R2[X',Y'] * UvoX[a,i,X']) * UvoX[b,j,Y']) * UvoX[a,j,X]) * UvoX[b,i,Y]) UvoX = nothing ET2 = ET2SS + ET2OS end if length(T1) > 0 - dfockc_ov = load(EC, "dfc_ov") - dfocke_ov = load(EC, "dfe_ov") + dfockc_ov = load2idx(EC, "dfc_ov") + dfocke_ov = load2idx(EC, "dfe_ov") @tensoropt begin ET1d = T1[a,i] * dfockc_ov[i,a] ET1ex = T1[a,i] * dfocke_ov[i,a] @@ -140,7 +140,7 @@ function calc_deco_hylleraas(EC::ECInfo, T1, T2, R1, R2) ET1SS = ET1d - ET1ex ET1OS = ET1d ET1 = ET1SS + ET1OS - fov = load(EC,"f_mm")[SP['o'],SP['v']] + fov = load2idx(EC,"f_mm")[SP['o'],SP['v']] @tensoropt ET1 += 2.0*((fov[i,a] + 2.0 * R1[a,i])*T1[a,i]) ET2 += ET1 ET2SS += ET1SS @@ -188,7 +188,7 @@ 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") + ovL = load3idx(EC, "d_ovL") @tensoropt begin int2[a,b,i,j] := ovL[i,a,L] * ovL[j,b,L] ET2d = T2[a,b,i,j] * int2[a,b,i,j] @@ -206,7 +206,7 @@ end Calculate dressed integrals for 3-index integrals from file `mmL`. """ function calc_dressed_3idx(EC::ECInfo, T1) - mmLfile, mmL = mmap(EC, "mmL") + mmLfile, mmL = mmap3idx(EC, "mmL") # println(size(mmL)) SP = EC.space nL = size(mmL, 3) @@ -246,7 +246,7 @@ end Save non-dressed 3-index integrals from file `mmL` to dressed files. """ function save_pseudodressed_3idx(EC::ECInfo) - mmLfile, mmL = mmap(EC, "mmL") + mmLfile, mmL = mmap3idx(EC, "mmL") # println(size(mmL)) SP = EC.space nL = size(mmL, 3) @@ -283,8 +283,8 @@ end are stored in files `dfc_ov` and `dfe_ov`. """ function dress_df_fock(EC::ECInfo, T1) - dfock = load(EC, "f_mm") - mmLfile, mmL = mmap(EC, "mmL") + dfock = load2idx(EC, "f_mm") + mmLfile, mmL = mmap3idx(EC, "mmL") nL = size(mmL, 3) occ = EC.space['o'] virt = EC.space['v'] @@ -323,7 +323,7 @@ end Save non-dressed DF fock matrix from file `f_mm` to dressed file `df_mm`. """ function save_pseudo_dress_df_fock(EC::ECInfo) - dfock = load(EC, "f_mm") + dfock = load2idx(EC, "f_mm") dfc = zeros(size(dfock)) occ = EC.space['o'] virt = EC.space['v'] @@ -372,7 +372,7 @@ function calc_doubles_decomposition_without_doubles(EC::ECInfo) SP = EC.space # first approximation for U^{iX}_a from 3-index integrals v_a^{iL} # TODO: add shifted Laplace transform! - mmLfile, mmL = mmap(EC, "mmL") + mmLfile, mmL = mmap3idx(EC, "mmL") nL = size(mmL, 3) tol2 = (EC.options.cc.ampsvdtol*EC.options.cc.ampsvdfac) voL = mmL[SP['v'],SP['o'],:] @@ -445,7 +445,7 @@ function calc_doubles_decomposition_with_doubles(EC::ECInfo) nocc = n_occ_orbs(EC) nvirt = n_virt_orbs(EC) SP = EC.space - mmLfile, mmL = mmap(EC, "mmL") + mmLfile, mmL = mmap3idx(EC, "mmL") nL = size(mmL, 3) voL = mmL[SP['v'],SP['o'],:] T2 = try2start_doubles(EC) @@ -595,7 +595,7 @@ end ``T̃_{XY} = U^{†a}_{iX} U^{†b}_{jY} T̃^{ij}_{ab}`` """ function contravariant_deco_doubles(EC::ECInfo, T2, projx=false) - UvoX = load(EC, "C_voX") + UvoX = load3idx(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]) if projx @@ -621,8 +621,8 @@ function calc_voX(EC::ECInfo; calc_vᵥᵒˣ=false, calc_vᵛₒₓ=false) 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") + vvLfile, vvL = mmap3idx(EC, "d_vvL") + ooLfile, ooL = mmap3idx(EC, "d_ooL") nL = size(vvL, 3) nocc = size(ooL,1) nvirt = size(vvL,1) @@ -636,7 +636,7 @@ function calc_voX(EC::ECInfo; calc_vᵥᵒˣ=false, calc_vᵛₒₓ=false) end close(vvLfile) close(ooLfile) - UvoX = load(EC, "C_voX") + UvoX = load3idx(EC, "C_voX") v_voX = v_voX2 = similar(UvoX, 0) if calc_vᵥᵒˣ # ``v_a^{iX} = v_{ac}^{ki} U^{kX}_c`` @@ -668,7 +668,7 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2) dress_df_fock(EC, T1) t1 = print_time(EC, t1, "dressed fock", 2) end - UvoX = load(EC, "C_voX") + UvoX = load3idx(EC, "C_voX") use_projected_exchange = EC.options.cc.use_projx project_amps_vovo_t2 = EC.options.cc.project_vovo_t2 != 2 project_resid_vovo_t2 = EC.options.cc.project_vovo_t2 >= 2 @@ -695,7 +695,7 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2) error("Wrong dimensionality of T2!") end SP = EC.space - dfock = load(EC, "df_mm") + dfock = load2idx(EC, "df_mm") if length(T1) > 0 R1 = dfock[SP['v'],SP['o']] else @@ -709,10 +709,10 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2) 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") - vvLfile, vvL = mmap(EC, "d_vvL") - ooLfile, ooL = mmap(EC, "d_ooL") + voLfile, voL = mmap3idx(EC, "d_voL") + ovLfile, ovL = mmap3idx(EC, "d_ovL") + vvLfile, vvL = mmap3idx(EC, "d_vvL") + ooLfile, ooL = mmap3idx(EC, "d_ooL") f_ov = dfock[SP['o'],SP['v']] if length(R1) > 0 if full_tt2 @@ -790,7 +790,7 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2) t1 = print_time(EC, t1, "``U^{i}_{jX} = U^{†b}_{jX} T^i_b``", 2) end XBigBlks = get_auxblks(nX, 512) - XXLfile, XXL = mmap(EC, "X^XL") + XXLfile, XXL = mmap3idx(EC, "X^XL") d_XXLfile, d_XXL = newmmap(EC, "d_X^XL", (nX,nX,nL)) for X in XBigBlks V_UvoX = @view UvoX[:,:,X] @@ -820,7 +820,7 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2) XXL = nothing close(XXLfile) UTooX = nothing - d_XXLfile, d_XXL = mmap(EC, "d_X^XL") + d_XXLfile, d_XXL = mmap3idx(EC, "d_X^XL") for L in LBlks v_XXL = @view d_XXL[:,:,L] # ``R_{XY} += v_X^{X'L} T_{X'Y'} v_Y^{Y'L}`` @@ -922,7 +922,7 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod) fullEMP2 = calc_doubles_decomposition(EC) t1 = print_time(EC, t1, "doubles decomposition", 2) if do_sing - T1 = read_starting_guess4amplitudes(EC, 1) + T1 = read_starting_guess4amplitudes(EC, Val(1)) else T1 = Float64[] end @@ -943,9 +943,9 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod) Eh = 0.0 t0 = time_ns() if EC.options.cc.use_full_t2 - T2 = load(EC,"T_vvoo") + T2 = load4idx(EC,"T_vvoo") else - T2 = load(EC,"T_XX") + T2 = load2idx(EC,"T_XX") end # calc starting guess energy truncEMP2 = calc_deco_doubles_energy(EC, T2) diff --git a/src/myio.jl b/src/myio.jl index 97ec6c9..8181a06 100644 --- a/src/myio.jl +++ b/src/myio.jl @@ -88,7 +88,7 @@ function mioload(fname::String, ::Val{N}, T::Type=Float64) where {N} end append!(dims, len) else - @assert N == ndim "Inconsistency in reading dimensions of data!" + @assert N == ndim "Inconsistency in reading dimensions of data! Expected $N, got $ndim." for idim in 1:ndim append!(dims, read(io, Int)) end @@ -200,7 +200,30 @@ function miommap(fname::String) for idim in 1:ndim append!(dims, read(io, Int)) end - return io, mmap(io, Array{T,ndim}, Tuple(dims)) + return io, mmap(io, Array{T,ndim}, dims) end +function miommap(fname::String, ::Val{N}, T::Type=Float64) where {N} + io = open(fname) + # type of numbers + itype = read(io, Int) + if itype > length(Types) + error("Inconsistency in reading type of data!") + end + @assert T == Types[itype] "Inconsistency in reading type of data!" + # number of arrays in the file + narray = read(io, Int) + if narray != 1 + error("miommap can map only single arrays!") + end + ndim = read(io, Int) + dims = Int[] + @assert N == ndim "Inconsistency in reading dimensions of data! Expected $N, got $ndim." + for idim in 1:ndim + append!(dims, read(io, Int)) + end + return io, mmap(io, Array{T,N}, Tuple(dims)::NTuple{N,Int}) +end + + end #module diff --git a/src/tensortools.jl b/src/tensortools.jl index 77db854..33efefa 100644 --- a/src/tensortools.jl +++ b/src/tensortools.jl @@ -10,6 +10,7 @@ using ..ElemCo.MIO export save!, load, load_all, mmap, newmmap, closemmap, flushmmap export load1idx, load2idx, load3idx, load4idx, load5idx, load6idx export load1idx_all, load2idx_all, load3idx_all, load4idx_all, load5idx_all, load6idx_all +export mmap1idx, mmap2idx, mmap3idx, mmap4idx, mmap5idx, mmap6idx export ints1, ints2, detri_int2 export sqrtinvchol, invchol, rotate_eigenvectors_to_real, svd_thr export get_spaceblocks @@ -112,6 +113,23 @@ function mmap(EC::ECInfo, fname::String) return miommap(joinpath(EC.scr, fname*EC.ext)) end +function mmap(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64) where {N} + return miommap(joinpath(EC.scr, fname*EC.ext), Val(N), T) +end + +for N in 1:6 + mmapN = Symbol("mmap$(N)idx") + mmapNall = Symbol("mmap$(N)idx_all") + @eval begin + function $mmapN(EC::ECInfo, fname::String, T::Type=Float64) + return mmap(EC, fname, Val($N), T) + end + function $mmapNall(EC::ECInfo, fname::String, T::Type=Float64) + return load_all(EC, fname, Val($N), T) + end + end +end + """ ints1(EC::ECInfo, spaces::String, spincase = nothing) diff --git a/src/utils.jl b/src/utils.jl index 333e497..f0c7bb8 100644 --- a/src/utils.jl +++ b/src/utils.jl @@ -6,6 +6,7 @@ using ..ElemCo.AbstractEC using ..ElemCo.DescDict using ..ElemCo.Outputs +export NOTHING1idx, NOTHING2idx, NOTHING3idx, NOTHING4idx, NOTHING5idx, NOTHING6idx export mainname, print_time, draw_line, draw_wiggly_line, print_info, draw_endline, kwarg_provided_in_macro export subspace_in_space, argmaxN export substr, reshape_buf, create_buf @@ -59,6 +60,13 @@ end """ const OutDict = ODDict{String, Float64} +for N in 1:6 + NOTHINGN = Symbol("NOTHING$(N)idx") + @eval begin + const $NOTHINGN = Array{Float64,$N}(undef, ntuple(i->0, $N)) + end +end + """ last_energy(energies::OutDict) From bd76cf3e627186154b1e2c593bdac1f0cbf5774b Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Wed, 3 Jul 2024 09:15:49 +0200 Subject: [PATCH 36/44] Make cc completely type stable --- src/algo/ccsdt_doubles.jl | 64 ++++----- src/algo/ccsdt_singles.jl | 20 +-- src/algo/ccsdt_triples.jl | 76 +++++------ src/algo/dcccsdt_triples.jl | 76 +++++------ src/cc.jl | 253 ++++++++++++++++++++---------------- src/cc_lagrange.jl | 214 +++++++++++++++--------------- src/ccdriver.jl | 1 + src/cctools.jl | 53 +------- src/diis.jl | 2 +- src/dump.jl | 3 + src/options.jl | 2 - test/ccsdt.jl | 2 +- test/h2o_cation.jl | 2 +- test/uccsdt.jl | 2 +- 14 files changed, 380 insertions(+), 390 deletions(-) diff --git a/src/algo/ccsdt_doubles.jl b/src/algo/ccsdt_doubles.jl index 722eac4..b37f23e 100644 --- a/src/algo/ccsdt_doubles.jl +++ b/src/algo/ccsdt_doubles.jl @@ -1,118 +1,118 @@ function ccsdt_doubles!(EC::ECInfo, R2a, R2b, R2ab, T2a, T2b, T2ab, T3a, T3b, T3aab, T3abb, fij, fab, fIJ, fAB, fai, fAI, fia, fIA) -d_vvvv = load(EC,"d_vvvv") +d_vvvv = load4idx(EC,"d_vvvv") @tensoropt R2a[c,d,i,j] -= 0.5 * d_vvvv[d,c,a,b] * T2a[a,b,i,j] @tensoropt R2a[c,d,i,j] += 0.5 * d_vvvv[c,d,a,b] * T2a[a,b,i,j] d_vvvv = nothing -d_VVVV = load(EC,"d_VVVV") +d_VVVV = load4idx(EC,"d_VVVV") @tensoropt R2b[C,D,I,J] -= 0.5 * d_VVVV[C,D,B,A] * T2b[A,B,I,J] @tensoropt R2b[C,D,I,J] += 0.5 * d_VVVV[D,C,B,A] * T2b[A,B,I,J] d_VVVV = nothing -d_vVvV = load(EC,"d_vVvV") +d_vVvV = load4idx(EC,"d_vVvV") @tensoropt R2ab[b,B,i,I] += d_vVvV[b,B,a,A] * T2ab[a,A,i,I] d_vVvV = nothing -d_vovv = load(EC,"d_vovv") +d_vovv = load4idx(EC,"d_vovv") @tensoropt R2ab[c,A,j,I] += d_vovv[c,i,b,a] * T3aab[b,a,A,j,i,I] @tensoropt R2a[d,c,j,k] += d_vovv[c,i,b,a] * T3a[d,b,a,j,k,i] @tensoropt R2a[c,d,j,k] -= d_vovv[c,i,b,a] * T3a[d,b,a,j,k,i] d_vovv = nothing -d_VOVV = load(EC,"d_VOVV") +d_VOVV = load4idx(EC,"d_VOVV") @tensoropt R2ab[a,C,i,J] += d_VOVV[C,I,B,A] * T3abb[a,B,A,i,J,I] @tensoropt R2b[D,C,J,K] += d_VOVV[C,I,B,A] * T3b[D,B,A,J,K,I] @tensoropt R2b[C,D,J,K] -= d_VOVV[C,I,B,A] * T3b[D,B,A,J,K,I] d_VOVV = nothing -d_vOvV = load(EC,"d_vOvV") +d_vOvV = load4idx(EC,"d_vOvV") @tensoropt R2ab[b,B,i,J] += d_vOvV[b,I,a,A] * T3abb[a,B,A,i,J,I] @tensoropt R2a[c,b,i,j] += d_vOvV[b,I,a,A] * T3aab[c,a,A,i,j,I] @tensoropt R2a[b,c,i,j] -= d_vOvV[b,I,a,A] * T3aab[c,a,A,i,j,I] d_vOvV = nothing -d_vvoo = load(EC,"d_vvoo") +d_vvoo = load4idx(EC,"d_vvoo") @tensoropt R2a[a,b,i,j] -= d_vvoo[b,a,i,j] @tensoropt R2a[a,b,i,j] += d_vvoo[a,b,i,j] d_vvoo = nothing -d_VVOO = load(EC,"d_VVOO") +d_VVOO = load4idx(EC,"d_VVOO") @tensoropt R2b[A,B,I,J] -= d_VVOO[A,B,J,I] @tensoropt R2b[A,B,I,J] += d_VVOO[B,A,J,I] d_VVOO = nothing -d_vVoO = load(EC,"d_vVoO") +d_vVoO = load4idx(EC,"d_vVoO") @tensoropt R2ab[a,A,i,I] += d_vVoO[a,A,i,I] d_vVoO = nothing -d_vovo = load(EC,"d_vovo") +d_vovo = load4idx(EC,"d_vovo") @tensoropt R2ab[b,A,j,I] -= d_vovo[b,i,a,j] * T2ab[a,A,i,I] @tensoropt R2a[c,b,k,j] -= d_vovo[b,i,a,j] * T2a[c,a,k,i] @tensoropt R2a[b,c,k,j] += d_vovo[b,i,a,j] * T2a[c,a,k,i] @tensoropt R2a[c,b,j,k] += d_vovo[b,i,a,j] * T2a[c,a,k,i] @tensoropt R2a[b,c,j,k] -= d_vovo[b,i,a,j] * T2a[c,a,k,i] d_vovo = nothing -d_VOVO = load(EC,"d_VOVO") +d_VOVO = load4idx(EC,"d_VOVO") @tensoropt R2ab[a,B,i,J] -= d_VOVO[B,I,A,J] * T2ab[a,A,i,I] @tensoropt R2b[C,B,K,J] -= d_VOVO[B,I,A,J] * T2b[C,A,K,I] @tensoropt R2b[B,C,K,J] += d_VOVO[B,I,A,J] * T2b[C,A,K,I] @tensoropt R2b[C,B,J,K] += d_VOVO[B,I,A,J] * T2b[C,A,K,I] @tensoropt R2b[B,C,J,K] -= d_VOVO[B,I,A,J] * T2b[C,A,K,I] d_VOVO = nothing -d_vOvO = load(EC,"d_vOvO") +d_vOvO = load4idx(EC,"d_vOvO") @tensoropt R2ab[b,A,i,J] -= d_vOvO[b,I,a,J] * T2ab[a,A,i,I] d_vOvO = nothing -d_voov = load(EC,"d_voov") +d_voov = load4idx(EC,"d_voov") @tensoropt R2ab[b,A,j,I] += d_voov[b,i,j,a] * T2ab[a,A,i,I] @tensoropt R2a[c,b,k,j] += d_voov[b,i,j,a] * T2a[c,a,k,i] @tensoropt R2a[b,c,k,j] -= d_voov[b,i,j,a] * T2a[c,a,k,i] @tensoropt R2a[c,b,j,k] -= d_voov[b,i,j,a] * T2a[c,a,k,i] @tensoropt R2a[b,c,j,k] += d_voov[b,i,j,a] * T2a[c,a,k,i] d_voov = nothing -d_VOOV = load(EC,"d_VOOV") +d_VOOV = load4idx(EC,"d_VOOV") @tensoropt R2ab[a,B,i,J] += d_VOOV[B,I,J,A] * T2ab[a,A,i,I] @tensoropt R2b[C,B,K,J] += d_VOOV[B,I,J,A] * T2b[C,A,K,I] @tensoropt R2b[B,C,K,J] -= d_VOOV[B,I,J,A] * T2b[C,A,K,I] @tensoropt R2b[C,B,J,K] -= d_VOOV[B,I,J,A] * T2b[C,A,K,I] @tensoropt R2b[B,C,J,K] += d_VOOV[B,I,J,A] * T2b[C,A,K,I] d_VOOV = nothing -d_vOoV = load(EC,"d_vOoV") +d_vOoV = load4idx(EC,"d_vOoV") @tensoropt R2ab[a,B,i,J] += d_vOoV[a,I,i,A] * T2b[B,A,J,I] @tensoropt R2a[b,a,j,i] += d_vOoV[a,I,i,A] * T2ab[b,A,j,I] @tensoropt R2a[a,b,j,i] -= d_vOoV[a,I,i,A] * T2ab[b,A,j,I] @tensoropt R2a[b,a,i,j] -= d_vOoV[a,I,i,A] * T2ab[b,A,j,I] @tensoropt R2a[a,b,i,j] += d_vOoV[a,I,i,A] * T2ab[b,A,j,I] d_vOoV = nothing -d_oooo = load(EC,"d_oooo") +d_oooo = load4idx(EC,"d_oooo") @tensoropt R2a[a,b,k,l] -= 0.5 * d_oooo[j,i,l,k] * T2a[b,a,i,j] @tensoropt R2a[a,b,k,l] += 0.5 * d_oooo[j,i,l,k] * T2a[a,b,i,j] d_oooo = nothing -d_OOOO = load(EC,"d_OOOO") +d_OOOO = load4idx(EC,"d_OOOO") @tensoropt R2b[A,B,K,L] -= 0.5 * d_OOOO[J,I,L,K] * T2b[B,A,I,J] @tensoropt R2b[A,B,K,L] += 0.5 * d_OOOO[J,I,L,K] * T2b[A,B,I,J] d_OOOO = nothing -d_oOoO = load(EC,"d_oOoO") +d_oOoO = load4idx(EC,"d_oOoO") @tensoropt R2ab[a,A,j,J] += d_oOoO[i,I,j,J] * T2ab[a,A,i,I] d_oOoO = nothing -d_oovo = load(EC,"d_oovo") +d_oovo = load4idx(EC,"d_oovo") @tensoropt R2ab[b,A,k,I] -= d_oovo[j,i,a,k] * T3aab[b,a,A,i,j,I] @tensoropt R2a[b,c,l,k] -= d_oovo[j,i,a,k] * T3a[b,c,a,l,i,j] @tensoropt R2a[b,c,k,l] += d_oovo[j,i,a,k] * T3a[b,c,a,l,i,j] d_oovo = nothing -d_OOVO = load(EC,"d_OOVO") +d_OOVO = load4idx(EC,"d_OOVO") @tensoropt R2ab[a,B,i,K] -= d_OOVO[J,I,A,K] * T3abb[a,B,A,i,I,J] @tensoropt R2b[B,C,L,K] -= d_OOVO[J,I,A,K] * T3b[B,C,A,L,I,J] @tensoropt R2b[B,C,K,L] += d_OOVO[J,I,A,K] * T3b[B,C,A,L,I,J] d_OOVO = nothing -d_oOvO = load(EC,"d_oOvO") +d_oOvO = load4idx(EC,"d_oOvO") @tensoropt R2ab[b,A,j,J] -= d_oOvO[i,I,a,J] * T3aab[b,a,A,j,i,I] @tensoropt R2b[A,B,K,J] -= d_oOvO[i,I,a,J] * T3abb[a,A,B,i,K,I] @tensoropt R2b[A,B,J,K] += d_oOvO[i,I,a,J] * T3abb[a,A,B,i,K,I] d_oOvO = nothing -d_oOoV = load(EC,"d_oOoV") +d_oOoV = load4idx(EC,"d_oOoV") @tensoropt R2ab[a,B,j,J] -= d_oOoV[i,I,j,A] * T3abb[a,B,A,i,J,I] @tensoropt R2a[a,b,k,j] -= d_oOoV[i,I,j,A] * T3aab[a,b,A,k,i,I] @tensoropt R2a[a,b,j,k] += d_oOoV[i,I,j,A] * T3aab[a,b,A,k,i,I] d_oOoV = nothing -d_oVvO = load(EC,"d_oVvO") +d_oVvO = load4idx(EC,"d_oVvO") @tensoropt R2ab[b,A,j,I] += d_oVvO[i,A,a,I] * T2a[b,a,j,i] @tensoropt R2b[B,A,J,I] += d_oVvO[i,A,a,I] * T2ab[a,B,i,J] @tensoropt R2b[A,B,J,I] -= d_oVvO[i,A,a,I] * T2ab[a,B,i,J] @tensoropt R2b[B,A,I,J] -= d_oVvO[i,A,a,I] * T2ab[a,B,i,J] @tensoropt R2b[A,B,I,J] += d_oVvO[i,A,a,I] * T2ab[a,B,i,J] d_oVvO = nothing -d_oVoV = load(EC,"d_oVoV") +d_oVoV = load4idx(EC,"d_oVoV") @tensoropt R2ab[a,B,j,I] -= d_oVoV[i,B,j,A] * T2ab[a,A,i,I] d_oVoV = nothing oovv = ints2(EC,"oovv") @@ -181,7 +181,7 @@ oOvV = ints2(EC,"oOvV") @tensoropt R2a[b,a,i,j] -= oOvV[k,I,c,A] * T2a[a,c,i,k] * T2ab[b,A,j,I] @tensoropt R2a[a,b,i,j] += oOvV[k,I,c,A] * T2a[a,c,i,k] * T2ab[b,A,j,I] oOvV = nothing -d_oVvV = load(EC,"d_oVvV") +d_oVvV = load4idx(EC,"d_oVvV") @tensoropt R2ab[b,B,j,I] += d_oVvV[i,B,a,A] * T3aab[b,a,A,j,i,I] @tensoropt R2b[C,B,I,J] += d_oVvV[i,B,a,A] * T3abb[a,C,A,i,I,J] @tensoropt R2b[B,C,I,J] -= d_oVvV[i,B,a,A] * T3abb[a,C,A,i,I,J] @@ -208,10 +208,10 @@ end function ccsdt_doubles!(EC::ECInfo, R2, T2, T3, fij, fab, fai, fia) #bracd -d_vvvv = load(EC,"d_vvvv") +d_vvvv = load4idx(EC,"d_vvvv") @tensoropt R2[c,d,i,j] += d_vvvv[c,d,a,b] * T2[a,b,i,j] d_vvvv = nothing -d_vovv = load(EC,"d_vovv") +d_vovv = load4idx(EC,"d_vovv") @tensoropt R2[d,c,j,k] -= d_vovv[c,i,b,a] * T3[d,a,b,i,j,k] @tensoropt R2[c,d,j,k] -= d_vovv[c,i,b,a] * T3[d,a,b,i,k,j] @tensoropt R2[d,c,j,k] -= d_vovv[c,i,a,b] * T3[a,b,d,i,k,j] @@ -219,25 +219,25 @@ d_vovv = load(EC,"d_vovv") @tensoropt R2[d,c,j,k] += 2 * d_vovv[c,i,b,a] * T3[a,b,d,i,k,j] @tensoropt R2[c,d,j,k] += 2 * d_vovv[c,i,b,a] * T3[a,b,d,i,j,k] d_vovv = nothing -d_vvoo = load(EC,"d_vvoo") +d_vvoo = load4idx(EC,"d_vvoo") @tensoropt R2[a,b,i,j] += d_vvoo[a,b,i,j] d_vvoo = nothing -d_vovo = load(EC,"d_vovo") +d_vovo = load4idx(EC,"d_vovo") @tensoropt R2[b,c,k,j] -= d_vovo[b,i,a,j] * T2[c,a,i,k] @tensoropt R2[c,b,j,k] -= d_vovo[b,i,a,j] * T2[c,a,i,k] @tensoropt R2[c,b,k,j] -= d_vovo[b,i,a,j] * T2[a,c,i,k] @tensoropt R2[b,c,j,k] -= d_vovo[b,i,a,j] * T2[a,c,i,k] d_vovo = nothing -d_voov = load(EC,"d_voov") +d_voov = load4idx(EC,"d_voov") @tensoropt R2[c,b,k,j] -= d_voov[b,i,j,a] * T2[c,a,i,k] @tensoropt R2[b,c,j,k] -= d_voov[b,i,j,a] * T2[c,a,i,k] @tensoropt R2[c,b,k,j] += 2 * d_voov[b,i,j,a] * T2[a,c,i,k] @tensoropt R2[b,c,j,k] += 2 * d_voov[b,i,j,a] * T2[a,c,i,k] d_voov = nothing -d_oooo = load(EC,"d_oooo") +d_oooo = load4idx(EC,"d_oooo") @tensoropt R2[a,b,k,l] += d_oooo[j,i,l,k] * T2[a,b,i,j] d_oooo = nothing -d_oovo = load(EC,"d_oovo") +d_oovo = load4idx(EC,"d_oovo") @tensoropt R2[b,c,l,k] += d_oovo[j,i,a,k] * T3[c,b,a,i,j,l] @tensoropt R2[b,c,k,l] += d_oovo[j,i,a,k] * T3[b,c,a,i,j,l] @tensoropt R2[b,c,l,k] += d_oovo[j,i,a,k] * T3[a,c,b,i,j,l] diff --git a/src/algo/ccsdt_singles.jl b/src/algo/ccsdt_singles.jl index c49e451..709e14e 100644 --- a/src/algo/ccsdt_singles.jl +++ b/src/algo/ccsdt_singles.jl @@ -1,23 +1,23 @@ function ccsdt_singles!(EC::ECInfo, R1a, R1b, T2a, T2b, T2ab, T3a, T3b, T3aab, T3abb, fij, fab, fIJ, fAB, fai, fAI, fia, fIA) -d_vovv = load(EC,"d_vovv") +d_vovv = load4idx(EC,"d_vovv") @tensoropt R1a[c,j] += d_vovv[c,i,b,a] * T2a[b,a,j,i] d_vovv = nothing -d_VOVV = load(EC,"d_VOVV") +d_VOVV = load4idx(EC,"d_VOVV") @tensoropt R1b[C,J] += d_VOVV[C,I,B,A] * T2b[B,A,J,I] d_VOVV = nothing -d_vOvV = load(EC,"d_vOvV") +d_vOvV = load4idx(EC,"d_vOvV") @tensoropt R1a[b,i] += d_vOvV[b,I,a,A] * T2ab[a,A,i,I] d_vOvV = nothing -d_oovo = load(EC,"d_oovo") +d_oovo = load4idx(EC,"d_oovo") @tensoropt R1a[b,k] -= d_oovo[j,i,a,k] * T2a[b,a,i,j] d_oovo = nothing -d_OOVO = load(EC,"d_OOVO") +d_OOVO = load4idx(EC,"d_OOVO") @tensoropt R1b[B,K] -= d_OOVO[J,I,A,K] * T2b[B,A,I,J] d_OOVO = nothing -d_oOvO = load(EC,"d_oOvO") +d_oOvO = load4idx(EC,"d_oOvO") @tensoropt R1b[A,J] -= d_oOvO[i,I,a,J] * T2ab[a,A,i,I] d_oOvO = nothing -d_oOoV = load(EC,"d_oOoV") +d_oOoV = load4idx(EC,"d_oOoV") @tensoropt R1a[a,j] -= d_oOoV[i,I,j,A] * T2ab[a,A,i,I] d_oOoV = nothing oovv = ints2(EC,"oovv") @@ -32,7 +32,7 @@ oOvV = ints2(EC,"oOvV") @tensoropt R1b[B,J] += oOvV[i,I,a,A] * T3abb[a,B,A,i,J,I] @tensoropt R1a[b,j] += oOvV[i,I,a,A] * T3aab[b,a,A,j,i,I] oOvV = nothing -d_oVvV = load(EC,"d_oVvV") +d_oVvV = load4idx(EC,"d_oVvV") @tensoropt R1b[B,I] += d_oVvV[i,B,a,A] * T2ab[a,A,i,I] d_oVvV = nothing @tensoropt R1a[b,j] += fia[i,a] * T2a[b,a,j,i] @@ -45,11 +45,11 @@ end function ccsdt_singles!(EC::ECInfo, R1, T2, T3, fij, fab, fai, fia) # bracs -d_vovv = load(EC,"d_vovv") +d_vovv = load4idx(EC,"d_vovv") @tensoropt R1[c,j] -= d_vovv[c,i,a,b] * T2[a,b,i,j] @tensoropt R1[c,j] += 2 * d_vovv[c,i,b,a] * T2[a,b,i,j] d_vovv = nothing -d_oovo = load(EC,"d_oovo") +d_oovo = load4idx(EC,"d_oovo") @tensoropt R1[b,k] += d_oovo[j,i,a,k] * T2[a,b,i,j] @tensoropt R1[b,k] -= 2 * d_oovo[j,i,a,k] * T2[b,a,i,j] d_oovo = nothing diff --git a/src/algo/ccsdt_triples.jl b/src/algo/ccsdt_triples.jl index ad810b2..1b34483 100644 --- a/src/algo/ccsdt_triples.jl +++ b/src/algo/ccsdt_triples.jl @@ -1,5 +1,5 @@ function ccsdt_triples!(EC::ECInfo, R3a, R3b, R3aab, R3abb, T2a, T2b, T2ab, T3a, T3b, T3aab, T3abb, fij, fab, fIJ, fAB, fai, fAI, fia, fIA) -d_vvvv = load(EC,"d_vvvv") +d_vvvv = load4idx(EC,"d_vvvv") @tensoropt R3aab[c,d,A,i,j,I] -= 0.5 * d_vvvv[d,c,a,b] * T3aab[a,b,A,i,j,I] @tensoropt R3aab[c,d,A,i,j,I] += 0.5 * d_vvvv[c,d,a,b] * T3aab[a,b,A,i,j,I] @tensoropt R3a[e,c,d,i,j,k] -= 0.5 * d_vvvv[d,c,a,b] * T3a[e,a,b,i,j,k] @@ -9,7 +9,7 @@ d_vvvv = load(EC,"d_vvvv") @tensoropt R3a[c,e,d,i,j,k] -= 0.5 * d_vvvv[c,d,a,b] * T3a[e,a,b,i,j,k] @tensoropt R3a[c,d,e,i,j,k] += 0.5 * d_vvvv[c,d,a,b] * T3a[e,a,b,i,j,k] d_vvvv = nothing -d_VVVV = load(EC,"d_VVVV") +d_VVVV = load4idx(EC,"d_VVVV") @tensoropt R3abb[a,C,D,i,I,J] -= 0.5 * d_VVVV[C,D,B,A] * T3abb[a,A,B,i,I,J] @tensoropt R3abb[a,C,D,i,I,J] += 0.5 * d_VVVV[D,C,B,A] * T3abb[a,A,B,i,I,J] @tensoropt R3b[E,C,D,I,J,K] -= 0.5 * d_VVVV[C,D,B,A] * T3b[E,A,B,I,J,K] @@ -19,7 +19,7 @@ d_VVVV = load(EC,"d_VVVV") @tensoropt R3b[C,E,D,I,J,K] -= 0.5 * d_VVVV[D,C,B,A] * T3b[E,A,B,I,J,K] @tensoropt R3b[C,D,E,I,J,K] += 0.5 * d_VVVV[D,C,B,A] * T3b[E,A,B,I,J,K] d_VVVV = nothing -d_vVvV = load(EC,"d_vVvV") +d_vVvV = load4idx(EC,"d_vVvV") @tensoropt R3aab[c,b,B,i,j,I] -= 0.5 * d_vVvV[b,B,a,A] * T3aab[c,a,A,j,i,I] @tensoropt R3aab[b,c,B,i,j,I] += 0.5 * d_vVvV[b,B,a,A] * T3aab[c,a,A,j,i,I] @tensoropt R3aab[c,b,B,i,j,I] += 0.5 * d_vVvV[b,B,a,A] * T3aab[c,a,A,i,j,I] @@ -29,7 +29,7 @@ d_vVvV = load(EC,"d_vVvV") @tensoropt R3abb[b,C,B,i,I,J] += 0.5 * d_vVvV[b,B,a,A] * T3abb[a,C,A,i,I,J] @tensoropt R3abb[b,B,C,i,I,J] -= 0.5 * d_vVvV[b,B,a,A] * T3abb[a,C,A,i,I,J] d_vVvV = nothing -d_vvvo = load(EC,"d_vvvo") +d_vvvo = load4idx(EC,"d_vvvo") @tensoropt R3aab[b,c,A,j,i,I] += d_vvvo[b,c,a,i] * T2ab[a,A,j,I] @tensoropt R3aab[b,c,A,j,i,I] -= d_vvvo[c,b,a,i] * T2ab[a,A,j,I] @tensoropt R3aab[b,c,A,i,j,I] -= d_vvvo[b,c,a,i] * T2ab[a,A,j,I] @@ -53,7 +53,7 @@ d_vvvo = load(EC,"d_vvvo") @tensoropt R3a[b,d,c,i,j,k] += d_vvvo[c,b,a,i] * T2a[d,a,j,k] @tensoropt R3a[b,c,d,i,j,k] -= d_vvvo[c,b,a,i] * T2a[d,a,j,k] d_vvvo = nothing -d_VVVO = load(EC,"d_VVVO") +d_VVVO = load4idx(EC,"d_VVVO") @tensoropt R3abb[a,B,C,i,J,I] += d_VVVO[B,C,A,I] * T2ab[a,A,i,J] @tensoropt R3abb[a,B,C,i,J,I] -= d_VVVO[C,B,A,I] * T2ab[a,A,i,J] @tensoropt R3abb[a,B,C,i,I,J] -= d_VVVO[B,C,A,I] * T2ab[a,A,i,J] @@ -77,7 +77,7 @@ d_VVVO = load(EC,"d_VVVO") @tensoropt R3b[B,D,C,I,J,K] += d_VVVO[C,B,A,I] * T2b[D,A,J,K] @tensoropt R3b[B,C,D,I,J,K] -= d_VVVO[C,B,A,I] * T2b[D,A,J,K] d_VVVO = nothing -d_vVvO = load(EC,"d_vVvO") +d_vVvO = load4idx(EC,"d_vVvO") @tensoropt R3aab[c,b,A,i,j,I] += d_vVvO[b,A,a,I] * T2a[c,a,i,j] @tensoropt R3aab[b,c,A,i,j,I] -= d_vVvO[b,A,a,I] * T2a[c,a,i,j] @tensoropt R3abb[b,B,A,i,J,I] += d_vVvO[b,A,a,I] * T2ab[a,B,i,J] @@ -85,7 +85,7 @@ d_vVvO = load(EC,"d_vVvO") @tensoropt R3abb[b,B,A,i,I,J] -= d_vVvO[b,A,a,I] * T2ab[a,B,i,J] @tensoropt R3abb[b,A,B,i,I,J] += d_vVvO[b,A,a,I] * T2ab[a,B,i,J] d_vVvO = nothing -d_vovv = load(EC,"d_vovv") +d_vovv = load4idx(EC,"d_vovv") @tensoropt R3aab[b,a,A,i,j,I] += 0.5 * d_vovv[a,k,d,c] * T2ab[b,A,k,I] * T2a[c,d,j,i] @tensoropt R3aab[a,b,A,i,j,I] -= 0.5 * d_vovv[a,k,d,c] * T2ab[b,A,k,I] * T2a[c,d,j,i] @tensoropt R3aab[b,a,A,i,j,I] -= 0.5 * d_vovv[a,k,d,c] * T2ab[b,A,k,I] * T2a[c,d,i,j] @@ -165,7 +165,7 @@ d_vovv = load(EC,"d_vovv") @tensoropt R3a[a,c,b,j,i,k] += d_vovv[a,l,e,d] * T2a[b,d,i,l] * T2a[c,e,j,k] @tensoropt R3a[a,b,c,j,i,k] -= d_vovv[a,l,e,d] * T2a[b,d,i,l] * T2a[c,e,j,k] d_vovv = nothing -d_VOVV = load(EC,"d_VOVV") +d_VOVV = load4idx(EC,"d_VOVV") @tensoropt R3aab[b,a,A,j,i,I] -= d_VOVV[A,J,B,C] * T2ab[a,B,i,J] * T2ab[b,C,j,I] @tensoropt R3aab[a,b,A,j,i,I] += d_VOVV[A,J,B,C] * T2ab[a,B,i,J] * T2ab[b,C,j,I] @tensoropt R3aab[b,a,A,i,j,I] += d_VOVV[A,J,B,C] * T2ab[a,B,i,J] * T2ab[b,C,j,I] @@ -245,7 +245,7 @@ d_VOVV = load(EC,"d_VOVV") @tensoropt R3b[A,C,B,J,I,K] += d_VOVV[A,L,E,D] * T2b[B,D,I,L] * T2b[C,E,J,K] @tensoropt R3b[A,B,C,J,I,K] -= d_VOVV[A,L,E,D] * T2b[B,D,I,L] * T2b[C,E,J,K] d_VOVV = nothing -d_vOvV = load(EC,"d_vOvV") +d_vOvV = load4idx(EC,"d_vOvV") @tensoropt R3aab[b,a,A,j,i,I] += d_vOvV[a,J,c,B] * T2ab[b,A,i,J] * T2ab[c,B,j,I] @tensoropt R3aab[b,a,A,i,j,I] -= d_vOvV[a,J,c,B] * T2ab[b,A,i,J] * T2ab[c,B,j,I] @tensoropt R3aab[a,b,A,j,i,I] -= d_vOvV[a,J,c,B] * T2ab[b,A,i,J] * T2ab[c,B,j,I] @@ -287,7 +287,7 @@ d_vOvV = load(EC,"d_vOvV") @tensoropt R3a[a,c,b,j,i,k] += d_vOvV[a,I,d,A] * T2ab[b,A,i,I] * T2a[c,d,j,k] @tensoropt R3a[a,b,c,j,i,k] -= d_vOvV[a,I,d,A] * T2ab[b,A,i,I] * T2a[c,d,j,k] d_vOvV = nothing -d_vVoV = load(EC,"d_vVoV") +d_vVoV = load4idx(EC,"d_vVoV") @tensoropt R3aab[b,a,B,j,i,I] += d_vVoV[a,B,i,A] * T2ab[b,A,j,I] @tensoropt R3aab[a,b,B,j,i,I] -= d_vVoV[a,B,i,A] * T2ab[b,A,j,I] @tensoropt R3aab[b,a,B,i,j,I] -= d_vVoV[a,B,i,A] * T2ab[b,A,j,I] @@ -295,7 +295,7 @@ d_vVoV = load(EC,"d_vVoV") @tensoropt R3abb[a,C,B,i,I,J] += d_vVoV[a,B,i,A] * T2b[C,A,I,J] @tensoropt R3abb[a,B,C,i,I,J] -= d_vVoV[a,B,i,A] * T2b[C,A,I,J] d_vVoV = nothing -d_vovo = load(EC,"d_vovo") +d_vovo = load4idx(EC,"d_vovo") @tensoropt R3aab[c,b,A,k,j,I] -= d_vovo[b,i,a,j] * T3aab[c,a,A,k,i,I] @tensoropt R3aab[b,c,A,k,j,I] += d_vovo[b,i,a,j] * T3aab[c,a,A,k,i,I] @tensoropt R3aab[c,b,A,j,k,I] += d_vovo[b,i,a,j] * T3aab[c,a,A,k,i,I] @@ -311,7 +311,7 @@ d_vovo = load(EC,"d_vovo") @tensoropt R3a[c,b,d,j,k,l] += d_vovo[b,i,a,j] * T3a[c,d,a,k,l,i] @tensoropt R3a[b,c,d,j,k,l] -= d_vovo[b,i,a,j] * T3a[c,d,a,k,l,i] d_vovo = nothing -d_VOVO = load(EC,"d_VOVO") +d_VOVO = load4idx(EC,"d_VOVO") @tensoropt R3aab[a,b,B,i,j,J] -= d_VOVO[B,I,A,J] * T3aab[a,b,A,i,j,I] @tensoropt R3abb[a,C,B,i,K,J] -= d_VOVO[B,I,A,J] * T3abb[a,C,A,i,K,I] @tensoropt R3abb[a,B,C,i,K,J] += d_VOVO[B,I,A,J] * T3abb[a,C,A,i,K,I] @@ -327,13 +327,13 @@ d_VOVO = load(EC,"d_VOVO") @tensoropt R3b[C,B,D,J,K,L] += d_VOVO[B,I,A,J] * T3b[C,D,A,K,L,I] @tensoropt R3b[B,C,D,J,K,L] -= d_VOVO[B,I,A,J] * T3b[C,D,A,K,L,I] d_VOVO = nothing -d_vOvO = load(EC,"d_vOvO") +d_vOvO = load4idx(EC,"d_vOvO") @tensoropt R3aab[c,b,A,i,j,J] += d_vOvO[b,I,a,J] * T3aab[a,c,A,i,j,I] @tensoropt R3aab[b,c,A,i,j,J] -= d_vOvO[b,I,a,J] * T3aab[a,c,A,i,j,I] @tensoropt R3abb[b,A,B,i,K,J] += d_vOvO[b,I,a,J] * T3abb[a,B,A,i,K,I] @tensoropt R3abb[b,A,B,i,J,K] -= d_vOvO[b,I,a,J] * T3abb[a,B,A,i,K,I] d_vOvO = nothing -d_voov = load(EC,"d_voov") +d_voov = load4idx(EC,"d_voov") @tensoropt R3aab[c,b,A,k,j,I] += d_voov[b,i,j,a] * T3aab[c,a,A,k,i,I] @tensoropt R3aab[b,c,A,k,j,I] -= d_voov[b,i,j,a] * T3aab[c,a,A,k,i,I] @tensoropt R3aab[c,b,A,j,k,I] -= d_voov[b,i,j,a] * T3aab[c,a,A,k,i,I] @@ -349,7 +349,7 @@ d_voov = load(EC,"d_voov") @tensoropt R3a[c,b,d,j,k,l] -= d_voov[b,i,j,a] * T3a[c,d,a,k,l,i] @tensoropt R3a[b,c,d,j,k,l] += d_voov[b,i,j,a] * T3a[c,d,a,k,l,i] d_voov = nothing -d_VOOV = load(EC,"d_VOOV") +d_VOOV = load4idx(EC,"d_VOOV") @tensoropt R3aab[a,b,B,i,j,J] += d_VOOV[B,I,J,A] * T3aab[a,b,A,i,j,I] @tensoropt R3abb[a,C,B,i,K,J] += d_VOOV[B,I,J,A] * T3abb[a,C,A,i,K,I] @tensoropt R3abb[a,B,C,i,K,J] -= d_VOOV[B,I,J,A] * T3abb[a,C,A,i,K,I] @@ -365,7 +365,7 @@ d_VOOV = load(EC,"d_VOOV") @tensoropt R3b[C,B,D,J,K,L] -= d_VOOV[B,I,J,A] * T3b[C,D,A,K,L,I] @tensoropt R3b[B,C,D,J,K,L] += d_VOOV[B,I,J,A] * T3b[C,D,A,K,L,I] d_VOOV = nothing -d_vOoV = load(EC,"d_vOoV") +d_vOoV = load4idx(EC,"d_vOoV") @tensoropt R3aab[b,a,B,j,i,J] += d_vOoV[a,I,i,A] * T3abb[b,B,A,j,J,I] @tensoropt R3aab[a,b,B,j,i,J] -= d_vOoV[a,I,i,A] * T3abb[b,B,A,j,J,I] @tensoropt R3aab[b,a,B,i,j,J] -= d_vOoV[a,I,i,A] * T3abb[b,B,A,j,J,I] @@ -381,7 +381,7 @@ d_vOoV = load(EC,"d_vOoV") @tensoropt R3a[b,a,c,i,j,k] -= d_vOoV[a,I,i,A] * T3aab[b,c,A,j,k,I] @tensoropt R3a[a,b,c,i,j,k] += d_vOoV[a,I,i,A] * T3aab[b,c,A,j,k,I] d_vOoV = nothing -d_vooo = load(EC,"d_vooo") +d_vooo = load4idx(EC,"d_vooo") @tensoropt R3aab[b,a,A,j,k,I] += d_vooo[a,i,j,k] * T2ab[b,A,i,I] @tensoropt R3aab[a,b,A,j,k,I] -= d_vooo[a,i,j,k] * T2ab[b,A,i,I] @tensoropt R3aab[b,a,A,j,k,I] -= d_vooo[a,i,k,j] * T2ab[b,A,i,I] @@ -405,7 +405,7 @@ d_vooo = load(EC,"d_vooo") @tensoropt R3a[b,c,a,j,k,l] -= d_vooo[a,i,k,j] * T2a[b,c,l,i] @tensoropt R3a[b,a,c,j,k,l] += d_vooo[a,i,k,j] * T2a[b,c,l,i] d_vooo = nothing -d_VOOO = load(EC,"d_VOOO") +d_VOOO = load4idx(EC,"d_VOOO") @tensoropt R3abb[a,B,A,i,J,K] += d_VOOO[A,I,J,K] * T2ab[a,B,i,I] @tensoropt R3abb[a,A,B,i,J,K] -= d_VOOO[A,I,J,K] * T2ab[a,B,i,I] @tensoropt R3abb[a,B,A,i,J,K] -= d_VOOO[A,I,K,J] * T2ab[a,B,i,I] @@ -429,7 +429,7 @@ d_VOOO = load(EC,"d_VOOO") @tensoropt R3b[B,C,A,J,K,L] -= d_VOOO[A,I,K,J] * T2b[B,C,L,I] @tensoropt R3b[B,A,C,J,K,L] += d_VOOO[A,I,K,J] * T2b[B,C,L,I] d_VOOO = nothing -d_vOoO = load(EC,"d_vOoO") +d_vOoO = load4idx(EC,"d_vOoO") @tensoropt R3aab[b,a,A,j,i,J] -= d_vOoO[a,I,i,J] * T2ab[b,A,j,I] @tensoropt R3aab[a,b,A,j,i,J] += d_vOoO[a,I,i,J] * T2ab[b,A,j,I] @tensoropt R3aab[b,a,A,i,j,J] += d_vOoO[a,I,i,J] * T2ab[b,A,j,I] @@ -437,7 +437,7 @@ d_vOoO = load(EC,"d_vOoO") @tensoropt R3abb[a,A,B,i,K,J] -= d_vOoO[a,I,i,J] * T2b[A,B,K,I] @tensoropt R3abb[a,A,B,i,J,K] += d_vOoO[a,I,i,J] * T2b[A,B,K,I] d_vOoO = nothing -d_oooo = load(EC,"d_oooo") +d_oooo = load4idx(EC,"d_oooo") @tensoropt R3aab[a,b,A,k,l,I] -= 0.5 * d_oooo[j,i,l,k] * T3aab[b,a,A,i,j,I] @tensoropt R3aab[a,b,A,k,l,I] += 0.5 * d_oooo[j,i,l,k] * T3aab[a,b,A,i,j,I] @tensoropt R3a[a,b,c,m,k,l] -= 0.5 * d_oooo[j,i,l,k] * T3a[a,c,b,m,i,j] @@ -447,7 +447,7 @@ d_oooo = load(EC,"d_oooo") @tensoropt R3a[a,b,c,k,l,m] -= 0.5 * d_oooo[j,i,l,k] * T3a[a,c,b,m,i,j] @tensoropt R3a[a,b,c,k,l,m] += 0.5 * d_oooo[j,i,l,k] * T3a[a,b,c,m,i,j] d_oooo = nothing -d_OOOO = load(EC,"d_OOOO") +d_OOOO = load4idx(EC,"d_OOOO") @tensoropt R3abb[a,A,B,i,K,L] -= 0.5 * d_OOOO[J,I,L,K] * T3abb[a,B,A,i,I,J] @tensoropt R3abb[a,A,B,i,K,L] += 0.5 * d_OOOO[J,I,L,K] * T3abb[a,A,B,i,I,J] @tensoropt R3b[A,B,C,M,K,L] -= 0.5 * d_OOOO[J,I,L,K] * T3b[A,C,B,M,I,J] @@ -457,7 +457,7 @@ d_OOOO = load(EC,"d_OOOO") @tensoropt R3b[A,B,C,K,L,M] -= 0.5 * d_OOOO[J,I,L,K] * T3b[A,C,B,M,I,J] @tensoropt R3b[A,B,C,K,L,M] += 0.5 * d_OOOO[J,I,L,K] * T3b[A,B,C,M,I,J] d_OOOO = nothing -d_oOoO = load(EC,"d_oOoO") +d_oOoO = load4idx(EC,"d_oOoO") @tensoropt R3aab[a,b,A,k,j,J] -= 0.5 * d_oOoO[i,I,j,J] * T3aab[b,a,A,k,i,I] @tensoropt R3aab[a,b,A,k,j,J] += 0.5 * d_oOoO[i,I,j,J] * T3aab[a,b,A,k,i,I] @tensoropt R3aab[a,b,A,j,k,J] += 0.5 * d_oOoO[i,I,j,J] * T3aab[b,a,A,k,i,I] @@ -467,7 +467,7 @@ d_oOoO = load(EC,"d_oOoO") @tensoropt R3abb[a,A,B,j,J,K] += 0.5 * d_oOoO[i,I,j,J] * T3abb[a,B,A,i,K,I] @tensoropt R3abb[a,A,B,j,J,K] -= 0.5 * d_oOoO[i,I,j,J] * T3abb[a,A,B,i,K,I] d_oOoO = nothing -d_oVoO = load(EC,"d_oVoO") +d_oVoO = load4idx(EC,"d_oVoO") @tensoropt R3aab[a,b,A,k,j,I] -= d_oVoO[i,A,j,I] * T2a[a,b,k,i] @tensoropt R3aab[a,b,A,j,k,I] += d_oVoO[i,A,j,I] * T2a[a,b,k,i] @tensoropt R3abb[a,B,A,j,J,I] -= d_oVoO[i,A,j,I] * T2ab[a,B,i,J] @@ -475,7 +475,7 @@ d_oVoO = load(EC,"d_oVoO") @tensoropt R3abb[a,B,A,j,I,J] += d_oVoO[i,A,j,I] * T2ab[a,B,i,J] @tensoropt R3abb[a,A,B,j,I,J] -= d_oVoO[i,A,j,I] * T2ab[a,B,i,J] d_oVoO = nothing -d_oovo = load(EC,"d_oovo") +d_oovo = load4idx(EC,"d_oovo") @tensoropt R3aab[a,b,A,j,i,I] += 0.5 * d_oovo[l,k,c,i] * T2a[b,a,k,l] * T2ab[c,A,j,I] @tensoropt R3aab[a,b,A,j,i,I] -= 0.5 * d_oovo[l,k,c,i] * T2a[a,b,k,l] * T2ab[c,A,j,I] @tensoropt R3aab[a,b,A,i,j,I] -= 0.5 * d_oovo[l,k,c,i] * T2a[b,a,k,l] * T2ab[c,A,j,I] @@ -555,7 +555,7 @@ d_oovo = load(EC,"d_oovo") @tensoropt R3a[a,c,b,i,j,k] -= d_oovo[m,l,d,i] * T2a[a,b,j,l] * T2a[c,d,k,m] @tensoropt R3a[a,b,c,i,j,k] += d_oovo[m,l,d,i] * T2a[a,b,j,l] * T2a[c,d,k,m] d_oovo = nothing -d_OOVO = load(EC,"d_OOVO") +d_OOVO = load4idx(EC,"d_OOVO") @tensoropt R3aab[b,a,A,j,i,I] += d_OOVO[K,J,B,I] * T2ab[a,B,i,J] * T2ab[b,A,j,K] @tensoropt R3aab[a,b,A,j,i,I] -= d_OOVO[K,J,B,I] * T2ab[a,B,i,J] * T2ab[b,A,j,K] @tensoropt R3aab[b,a,A,i,j,I] -= d_OOVO[K,J,B,I] * T2ab[a,B,i,J] * T2ab[b,A,j,K] @@ -635,7 +635,7 @@ d_OOVO = load(EC,"d_OOVO") @tensoropt R3b[A,C,B,I,J,K] -= d_OOVO[M,L,D,I] * T2b[A,B,J,L] * T2b[C,D,K,M] @tensoropt R3b[A,B,C,I,J,K] += d_OOVO[M,L,D,I] * T2b[A,B,J,L] * T2b[C,D,K,M] d_OOVO = nothing -d_oOvO = load(EC,"d_oOvO") +d_oOvO = load4idx(EC,"d_oOvO") @tensoropt R3aab[a,b,A,j,i,I] += d_oOvO[k,J,c,I] * T2ab[c,A,i,J] * T2a[a,b,j,k] @tensoropt R3aab[a,b,A,i,j,I] -= d_oOvO[k,J,c,I] * T2ab[c,A,i,J] * T2a[a,b,j,k] @tensoropt R3aab[b,a,A,i,j,I] += d_oOvO[k,J,c,I] * T2ab[a,A,k,J] * T2a[b,c,i,j] @@ -677,7 +677,7 @@ d_oOvO = load(EC,"d_oOvO") @tensoropt R3b[A,C,B,I,J,K] -= d_oOvO[i,L,a,I] * T2b[A,B,J,L] * T2ab[a,C,i,K] @tensoropt R3b[A,B,C,I,J,K] += d_oOvO[i,L,a,I] * T2b[A,B,J,L] * T2ab[a,C,i,K] d_oOvO = nothing -d_oOoV = load(EC,"d_oOoV") +d_oOoV = load4idx(EC,"d_oOoV") @tensoropt R3aab[b,a,A,j,i,I] += d_oOoV[k,J,i,B] * T2ab[a,B,k,I] * T2ab[b,A,j,J] @tensoropt R3aab[a,b,A,j,i,I] -= d_oOoV[k,J,i,B] * T2ab[a,B,k,I] * T2ab[b,A,j,J] @tensoropt R3aab[b,a,A,i,j,I] -= d_oOoV[k,J,i,B] * T2ab[a,B,k,I] * T2ab[b,A,j,J] @@ -719,7 +719,7 @@ d_oOoV = load(EC,"d_oOoV") @tensoropt R3a[a,c,b,i,j,k] -= d_oOoV[l,I,i,A] * T2a[a,b,j,l] * T2ab[c,A,k,I] @tensoropt R3a[a,b,c,i,j,k] += d_oOoV[l,I,i,A] * T2a[a,b,j,l] * T2ab[c,A,k,I] d_oOoV = nothing -d_oVvO = load(EC,"d_oVvO") +d_oVvO = load4idx(EC,"d_oVvO") @tensoropt R3aab[b,c,A,j,k,I] += d_oVvO[i,A,a,I] * T3a[b,c,a,j,k,i] @tensoropt R3abb[b,B,A,j,J,I] += d_oVvO[i,A,a,I] * T3aab[b,a,B,j,i,J] @tensoropt R3abb[b,A,B,j,J,I] -= d_oVvO[i,A,a,I] * T3aab[b,a,B,j,i,J] @@ -735,7 +735,7 @@ d_oVvO = load(EC,"d_oVvO") @tensoropt R3b[B,A,C,I,J,K] -= d_oVvO[i,A,a,I] * T3abb[a,B,C,i,J,K] @tensoropt R3b[A,B,C,I,J,K] += d_oVvO[i,A,a,I] * T3abb[a,B,C,i,J,K] d_oVvO = nothing -d_oVoV = load(EC,"d_oVoV") +d_oVoV = load4idx(EC,"d_oVoV") @tensoropt R3aab[a,b,B,k,j,I] += d_oVoV[i,B,j,A] * T3aab[b,a,A,k,i,I] @tensoropt R3aab[a,b,B,j,k,I] -= d_oVoV[i,B,j,A] * T3aab[b,a,A,k,i,I] @tensoropt R3abb[a,C,B,j,I,J] += d_oVoV[i,B,j,A] * T3abb[a,A,C,i,I,J] @@ -1155,7 +1155,7 @@ oOvV = ints2(EC,"oOvV") @tensoropt R3a[b,a,c,i,j,k] -= oOvV[l,I,d,A] * T2a[a,d,i,l] * T3aab[b,c,A,j,k,I] @tensoropt R3a[a,b,c,i,j,k] += oOvV[l,I,d,A] * T2a[a,d,i,l] * T3aab[b,c,A,j,k,I] oOvV = nothing -d_oVvV = load(EC,"d_oVvV") +d_oVvV = load4idx(EC,"d_oVvV") @tensoropt R3aab[a,b,A,j,i,I] += d_oVvV[k,A,c,B] * T2a[a,b,i,k] * T2ab[c,B,j,I] @tensoropt R3aab[a,b,A,i,j,I] -= d_oVvV[k,A,c,B] * T2a[a,b,i,k] * T2ab[c,B,j,I] @tensoropt R3aab[b,a,A,i,j,I] -= d_oVvV[k,A,c,B] * T2ab[a,B,k,I] * T2a[b,c,i,j] @@ -1260,12 +1260,12 @@ end function ccsdt_triples!(EC::ECInfo, R3, T2, T3, fij, fab, fai, fia) #bract #act,divide=$(1 - \Perm{abc}{cab})$ -d_vvvv = load(EC,"d_vvvv") +d_vvvv = load4idx(EC,"d_vvvv") @tensoropt R3[e,c,d,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,j,i,k] @tensoropt R3[c,e,d,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,i,j,k] @tensoropt R3[c,d,e,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,i,k,j] d_vvvv = nothing -d_vvvo = load(EC,"d_vvvo") +d_vvvo = load4idx(EC,"d_vvvo") @tensoropt R3[d,b,c,j,k,i] += d_vvvo[b,c,a,i] * T2[a,d,k,j] @tensoropt R3[b,d,c,j,k,i] += d_vvvo[b,c,a,i] * T2[a,d,j,k] @tensoropt R3[d,b,c,j,i,k] += d_vvvo[c,b,a,i] * T2[a,d,k,j] @@ -1273,7 +1273,7 @@ d_vvvo = load(EC,"d_vvvo") @tensoropt R3[b,d,c,i,j,k] += d_vvvo[c,b,a,i] * T2[a,d,k,j] @tensoropt R3[b,c,d,i,j,k] += d_vvvo[c,b,a,i] * T2[a,d,j,k] d_vvvo = nothing -d_vovv = load(EC,"d_vovv") +d_vovv = load4idx(EC,"d_vovv") @tensoropt R3[c,b,a,j,i,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] @tensoropt R3[c,a,b,j,k,i] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] @tensoropt R3[b,c,a,i,j,k] -= d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,j,k] @@ -1305,7 +1305,7 @@ d_vovv = load(EC,"d_vovv") @tensoropt R3[a,c,b,j,k,i] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] @tensoropt R3[a,b,c,j,i,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] d_vovv = nothing -d_vovo = load(EC,"d_vovo") +d_vovo = load4idx(EC,"d_vovo") @tensoropt R3[c,b,d,k,l,j] -= d_vovo[b,i,a,j] * T3[d,a,c,i,l,k] @tensoropt R3[b,c,d,k,l,j] -= d_vovo[b,i,a,j] * T3[d,a,c,i,k,l] @tensoropt R3[c,d,b,k,j,l] -= d_vovo[b,i,a,j] * T3[d,a,c,i,l,k] @@ -1316,7 +1316,7 @@ d_vovo = load(EC,"d_vovo") @tensoropt R3[c,b,d,k,j,l] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] @tensoropt R3[b,c,d,j,k,l] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] d_vovo = nothing -d_voov = load(EC,"d_voov") +d_voov = load4idx(EC,"d_voov") @tensoropt R3[c,d,b,k,l,j] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] @tensoropt R3[c,d,b,k,l,j] -= d_voov[b,i,j,a] * T3[c,a,d,i,k,l] @tensoropt R3[c,b,d,k,j,l] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] @@ -1327,7 +1327,7 @@ d_voov = load(EC,"d_voov") @tensoropt R3[c,b,d,k,j,l] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] @tensoropt R3[b,c,d,j,k,l] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] d_voov = nothing -d_vooo = load(EC,"d_vooo") +d_vooo = load4idx(EC,"d_vooo") @tensoropt R3[b,a,c,l,j,k] -= d_vooo[a,i,j,k] * T2[c,b,i,l] @tensoropt R3[a,b,c,j,l,k] -= d_vooo[a,i,j,k] * T2[c,b,i,l] @tensoropt R3[b,c,a,l,j,k] -= d_vooo[a,i,k,j] * T2[c,b,i,l] @@ -1335,12 +1335,12 @@ d_vooo = load(EC,"d_vooo") @tensoropt R3[b,c,a,j,l,k] -= d_vooo[a,i,k,j] * T2[b,c,i,l] @tensoropt R3[b,a,c,j,k,l] -= d_vooo[a,i,k,j] * T2[b,c,i,l] d_vooo = nothing -d_oooo = load(EC,"d_oooo") +d_oooo = load4idx(EC,"d_oooo") @tensoropt R3[a,b,c,m,k,l] += d_oooo[j,i,l,k] * T3[b,c,a,i,j,m] @tensoropt R3[a,b,c,k,m,l] += d_oooo[j,i,l,k] * T3[a,c,b,i,j,m] @tensoropt R3[a,b,c,k,l,m] += d_oooo[j,i,l,k] * T3[a,b,c,i,j,m] d_oooo = nothing -d_oovo = load(EC,"d_oovo") +d_oovo = load4idx(EC,"d_oovo") @tensoropt R3[b,a,c,k,j,i] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] @tensoropt R3[b,c,a,k,i,j] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] @tensoropt R3[c,a,b,k,j,i] += d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] diff --git a/src/algo/dcccsdt_triples.jl b/src/algo/dcccsdt_triples.jl index d844c2a..dc0253c 100644 --- a/src/algo/dcccsdt_triples.jl +++ b/src/algo/dcccsdt_triples.jl @@ -1,5 +1,5 @@ function dcccsdt_triples!(EC::ECInfo, R3a, R3b, R3aab, R3abb, T2a, T2b, T2ab, T3a, T3b, T3aab, T3abb, fij, fab, fIJ, fAB, fai, fAI, fia, fIA) -d_vvvv = load(EC,"d_vvvv") +d_vvvv = load4idx(EC,"d_vvvv") @tensoropt R3aab[c,d,A,i,j,I] -= 0.5 * d_vvvv[d,c,a,b] * T3aab[a,b,A,i,j,I] @tensoropt R3aab[c,d,A,i,j,I] += 0.5 * d_vvvv[c,d,a,b] * T3aab[a,b,A,i,j,I] @tensoropt R3a[e,c,d,i,j,k] -= 0.5 * d_vvvv[d,c,a,b] * T3a[e,a,b,i,j,k] @@ -9,7 +9,7 @@ d_vvvv = load(EC,"d_vvvv") @tensoropt R3a[c,e,d,i,j,k] -= 0.5 * d_vvvv[c,d,a,b] * T3a[e,a,b,i,j,k] @tensoropt R3a[c,d,e,i,j,k] += 0.5 * d_vvvv[c,d,a,b] * T3a[e,a,b,i,j,k] d_vvvv = nothing -d_VVVV = load(EC,"d_VVVV") +d_VVVV = load4idx(EC,"d_VVVV") @tensoropt R3abb[a,C,D,i,I,J] -= 0.5 * d_VVVV[C,D,B,A] * T3abb[a,A,B,i,I,J] @tensoropt R3abb[a,C,D,i,I,J] += 0.5 * d_VVVV[D,C,B,A] * T3abb[a,A,B,i,I,J] @tensoropt R3b[E,C,D,I,J,K] -= 0.5 * d_VVVV[C,D,B,A] * T3b[E,A,B,I,J,K] @@ -19,7 +19,7 @@ d_VVVV = load(EC,"d_VVVV") @tensoropt R3b[C,E,D,I,J,K] -= 0.5 * d_VVVV[D,C,B,A] * T3b[E,A,B,I,J,K] @tensoropt R3b[C,D,E,I,J,K] += 0.5 * d_VVVV[D,C,B,A] * T3b[E,A,B,I,J,K] d_VVVV = nothing -d_vVvV = load(EC,"d_vVvV") +d_vVvV = load4idx(EC,"d_vVvV") @tensoropt R3aab[c,b,B,i,j,I] -= 0.5 * d_vVvV[b,B,a,A] * T3aab[c,a,A,j,i,I] @tensoropt R3aab[b,c,B,i,j,I] += 0.5 * d_vVvV[b,B,a,A] * T3aab[c,a,A,j,i,I] @tensoropt R3aab[c,b,B,i,j,I] += 0.5 * d_vVvV[b,B,a,A] * T3aab[c,a,A,i,j,I] @@ -29,7 +29,7 @@ d_vVvV = load(EC,"d_vVvV") @tensoropt R3abb[b,C,B,i,I,J] += 0.5 * d_vVvV[b,B,a,A] * T3abb[a,C,A,i,I,J] @tensoropt R3abb[b,B,C,i,I,J] -= 0.5 * d_vVvV[b,B,a,A] * T3abb[a,C,A,i,I,J] d_vVvV = nothing -d_vvvo = load(EC,"d_vvvo") +d_vvvo = load4idx(EC,"d_vvvo") @tensoropt R3aab[b,c,A,j,i,I] += d_vvvo[b,c,a,i] * T2ab[a,A,j,I] @tensoropt R3aab[b,c,A,j,i,I] -= d_vvvo[c,b,a,i] * T2ab[a,A,j,I] @tensoropt R3aab[b,c,A,i,j,I] -= d_vvvo[b,c,a,i] * T2ab[a,A,j,I] @@ -53,7 +53,7 @@ d_vvvo = load(EC,"d_vvvo") @tensoropt R3a[b,d,c,i,j,k] += d_vvvo[c,b,a,i] * T2a[d,a,j,k] @tensoropt R3a[b,c,d,i,j,k] -= d_vvvo[c,b,a,i] * T2a[d,a,j,k] d_vvvo = nothing -d_VVVO = load(EC,"d_VVVO") +d_VVVO = load4idx(EC,"d_VVVO") @tensoropt R3abb[a,B,C,i,J,I] += d_VVVO[B,C,A,I] * T2ab[a,A,i,J] @tensoropt R3abb[a,B,C,i,J,I] -= d_VVVO[C,B,A,I] * T2ab[a,A,i,J] @tensoropt R3abb[a,B,C,i,I,J] -= d_VVVO[B,C,A,I] * T2ab[a,A,i,J] @@ -77,7 +77,7 @@ d_VVVO = load(EC,"d_VVVO") @tensoropt R3b[B,D,C,I,J,K] += d_VVVO[C,B,A,I] * T2b[D,A,J,K] @tensoropt R3b[B,C,D,I,J,K] -= d_VVVO[C,B,A,I] * T2b[D,A,J,K] d_VVVO = nothing -d_vVvO = load(EC,"d_vVvO") +d_vVvO = load4idx(EC,"d_vVvO") @tensoropt R3aab[c,b,A,i,j,I] += d_vVvO[b,A,a,I] * T2a[c,a,i,j] @tensoropt R3aab[b,c,A,i,j,I] -= d_vVvO[b,A,a,I] * T2a[c,a,i,j] @tensoropt R3abb[b,B,A,i,J,I] += d_vVvO[b,A,a,I] * T2ab[a,B,i,J] @@ -85,7 +85,7 @@ d_vVvO = load(EC,"d_vVvO") @tensoropt R3abb[b,B,A,i,I,J] -= d_vVvO[b,A,a,I] * T2ab[a,B,i,J] @tensoropt R3abb[b,A,B,i,I,J] += d_vVvO[b,A,a,I] * T2ab[a,B,i,J] d_vVvO = nothing -d_vovv = load(EC,"d_vovv") +d_vovv = load4idx(EC,"d_vovv") @tensoropt R3aab[b,a,A,i,j,I] += 0.5 * d_vovv[a,k,d,c] * T2ab[b,A,k,I] * T2a[c,d,j,i] @tensoropt R3aab[a,b,A,i,j,I] -= 0.5 * d_vovv[a,k,d,c] * T2ab[b,A,k,I] * T2a[c,d,j,i] @tensoropt R3aab[b,a,A,i,j,I] -= 0.5 * d_vovv[a,k,d,c] * T2ab[b,A,k,I] * T2a[c,d,i,j] @@ -165,7 +165,7 @@ d_vovv = load(EC,"d_vovv") @tensoropt R3a[a,c,b,j,i,k] += d_vovv[a,l,e,d] * T2a[b,d,i,l] * T2a[c,e,j,k] @tensoropt R3a[a,b,c,j,i,k] -= d_vovv[a,l,e,d] * T2a[b,d,i,l] * T2a[c,e,j,k] d_vovv = nothing -d_VOVV = load(EC,"d_VOVV") +d_VOVV = load4idx(EC,"d_VOVV") @tensoropt R3aab[b,a,A,j,i,I] -= d_VOVV[A,J,B,C] * T2ab[a,B,i,J] * T2ab[b,C,j,I] @tensoropt R3aab[a,b,A,j,i,I] += d_VOVV[A,J,B,C] * T2ab[a,B,i,J] * T2ab[b,C,j,I] @tensoropt R3aab[b,a,A,i,j,I] += d_VOVV[A,J,B,C] * T2ab[a,B,i,J] * T2ab[b,C,j,I] @@ -245,7 +245,7 @@ d_VOVV = load(EC,"d_VOVV") @tensoropt R3b[A,C,B,J,I,K] += d_VOVV[A,L,E,D] * T2b[B,D,I,L] * T2b[C,E,J,K] @tensoropt R3b[A,B,C,J,I,K] -= d_VOVV[A,L,E,D] * T2b[B,D,I,L] * T2b[C,E,J,K] d_VOVV = nothing -d_vOvV = load(EC,"d_vOvV") +d_vOvV = load4idx(EC,"d_vOvV") @tensoropt R3aab[b,a,A,j,i,I] += d_vOvV[a,J,c,B] * T2ab[b,A,i,J] * T2ab[c,B,j,I] @tensoropt R3aab[b,a,A,i,j,I] -= d_vOvV[a,J,c,B] * T2ab[b,A,i,J] * T2ab[c,B,j,I] @tensoropt R3aab[a,b,A,j,i,I] -= d_vOvV[a,J,c,B] * T2ab[b,A,i,J] * T2ab[c,B,j,I] @@ -287,7 +287,7 @@ d_vOvV = load(EC,"d_vOvV") @tensoropt R3a[a,c,b,j,i,k] += d_vOvV[a,I,d,A] * T2ab[b,A,i,I] * T2a[c,d,j,k] @tensoropt R3a[a,b,c,j,i,k] -= d_vOvV[a,I,d,A] * T2ab[b,A,i,I] * T2a[c,d,j,k] d_vOvV = nothing -d_vVoV = load(EC,"d_vVoV") +d_vVoV = load4idx(EC,"d_vVoV") @tensoropt R3aab[b,a,B,j,i,I] += d_vVoV[a,B,i,A] * T2ab[b,A,j,I] @tensoropt R3aab[a,b,B,j,i,I] -= d_vVoV[a,B,i,A] * T2ab[b,A,j,I] @tensoropt R3aab[b,a,B,i,j,I] -= d_vVoV[a,B,i,A] * T2ab[b,A,j,I] @@ -295,7 +295,7 @@ d_vVoV = load(EC,"d_vVoV") @tensoropt R3abb[a,C,B,i,I,J] += d_vVoV[a,B,i,A] * T2b[C,A,I,J] @tensoropt R3abb[a,B,C,i,I,J] -= d_vVoV[a,B,i,A] * T2b[C,A,I,J] d_vVoV = nothing -d_vovo = load(EC,"d_vovo") +d_vovo = load4idx(EC,"d_vovo") @tensoropt R3aab[c,b,A,k,j,I] -= d_vovo[b,i,a,j] * T3aab[c,a,A,k,i,I] @tensoropt R3aab[b,c,A,k,j,I] += d_vovo[b,i,a,j] * T3aab[c,a,A,k,i,I] @tensoropt R3aab[c,b,A,j,k,I] += d_vovo[b,i,a,j] * T3aab[c,a,A,k,i,I] @@ -311,7 +311,7 @@ d_vovo = load(EC,"d_vovo") @tensoropt R3a[c,b,d,j,k,l] += d_vovo[b,i,a,j] * T3a[c,d,a,k,l,i] @tensoropt R3a[b,c,d,j,k,l] -= d_vovo[b,i,a,j] * T3a[c,d,a,k,l,i] d_vovo = nothing -d_VOVO = load(EC,"d_VOVO") +d_VOVO = load4idx(EC,"d_VOVO") @tensoropt R3aab[a,b,B,i,j,J] -= d_VOVO[B,I,A,J] * T3aab[a,b,A,i,j,I] @tensoropt R3abb[a,C,B,i,K,J] -= d_VOVO[B,I,A,J] * T3abb[a,C,A,i,K,I] @tensoropt R3abb[a,B,C,i,K,J] += d_VOVO[B,I,A,J] * T3abb[a,C,A,i,K,I] @@ -327,13 +327,13 @@ d_VOVO = load(EC,"d_VOVO") @tensoropt R3b[C,B,D,J,K,L] += d_VOVO[B,I,A,J] * T3b[C,D,A,K,L,I] @tensoropt R3b[B,C,D,J,K,L] -= d_VOVO[B,I,A,J] * T3b[C,D,A,K,L,I] d_VOVO = nothing -d_vOvO = load(EC,"d_vOvO") +d_vOvO = load4idx(EC,"d_vOvO") @tensoropt R3aab[c,b,A,i,j,J] += d_vOvO[b,I,a,J] * T3aab[a,c,A,i,j,I] @tensoropt R3aab[b,c,A,i,j,J] -= d_vOvO[b,I,a,J] * T3aab[a,c,A,i,j,I] @tensoropt R3abb[b,A,B,i,K,J] += d_vOvO[b,I,a,J] * T3abb[a,B,A,i,K,I] @tensoropt R3abb[b,A,B,i,J,K] -= d_vOvO[b,I,a,J] * T3abb[a,B,A,i,K,I] d_vOvO = nothing -d_voov = load(EC,"d_voov") +d_voov = load4idx(EC,"d_voov") @tensoropt R3aab[c,b,A,k,j,I] += d_voov[b,i,j,a] * T3aab[c,a,A,k,i,I] @tensoropt R3aab[b,c,A,k,j,I] -= d_voov[b,i,j,a] * T3aab[c,a,A,k,i,I] @tensoropt R3aab[c,b,A,j,k,I] -= d_voov[b,i,j,a] * T3aab[c,a,A,k,i,I] @@ -349,7 +349,7 @@ d_voov = load(EC,"d_voov") @tensoropt R3a[c,b,d,j,k,l] -= d_voov[b,i,j,a] * T3a[c,d,a,k,l,i] @tensoropt R3a[b,c,d,j,k,l] += d_voov[b,i,j,a] * T3a[c,d,a,k,l,i] d_voov = nothing -d_VOOV = load(EC,"d_VOOV") +d_VOOV = load4idx(EC,"d_VOOV") @tensoropt R3aab[a,b,B,i,j,J] += d_VOOV[B,I,J,A] * T3aab[a,b,A,i,j,I] @tensoropt R3abb[a,C,B,i,K,J] += d_VOOV[B,I,J,A] * T3abb[a,C,A,i,K,I] @tensoropt R3abb[a,B,C,i,K,J] -= d_VOOV[B,I,J,A] * T3abb[a,C,A,i,K,I] @@ -365,7 +365,7 @@ d_VOOV = load(EC,"d_VOOV") @tensoropt R3b[C,B,D,J,K,L] -= d_VOOV[B,I,J,A] * T3b[C,D,A,K,L,I] @tensoropt R3b[B,C,D,J,K,L] += d_VOOV[B,I,J,A] * T3b[C,D,A,K,L,I] d_VOOV = nothing -d_vOoV = load(EC,"d_vOoV") +d_vOoV = load4idx(EC,"d_vOoV") @tensoropt R3aab[b,a,B,j,i,J] += d_vOoV[a,I,i,A] * T3abb[b,B,A,j,J,I] @tensoropt R3aab[a,b,B,j,i,J] -= d_vOoV[a,I,i,A] * T3abb[b,B,A,j,J,I] @tensoropt R3aab[b,a,B,i,j,J] -= d_vOoV[a,I,i,A] * T3abb[b,B,A,j,J,I] @@ -381,7 +381,7 @@ d_vOoV = load(EC,"d_vOoV") @tensoropt R3a[b,a,c,i,j,k] -= d_vOoV[a,I,i,A] * T3aab[b,c,A,j,k,I] @tensoropt R3a[a,b,c,i,j,k] += d_vOoV[a,I,i,A] * T3aab[b,c,A,j,k,I] d_vOoV = nothing -d_vooo = load(EC,"d_vooo") +d_vooo = load4idx(EC,"d_vooo") @tensoropt R3aab[b,a,A,j,k,I] += d_vooo[a,i,j,k] * T2ab[b,A,i,I] @tensoropt R3aab[a,b,A,j,k,I] -= d_vooo[a,i,j,k] * T2ab[b,A,i,I] @tensoropt R3aab[b,a,A,j,k,I] -= d_vooo[a,i,k,j] * T2ab[b,A,i,I] @@ -405,7 +405,7 @@ d_vooo = load(EC,"d_vooo") @tensoropt R3a[b,c,a,j,k,l] -= d_vooo[a,i,k,j] * T2a[b,c,l,i] @tensoropt R3a[b,a,c,j,k,l] += d_vooo[a,i,k,j] * T2a[b,c,l,i] d_vooo = nothing -d_VOOO = load(EC,"d_VOOO") +d_VOOO = load4idx(EC,"d_VOOO") @tensoropt R3abb[a,B,A,i,J,K] += d_VOOO[A,I,J,K] * T2ab[a,B,i,I] @tensoropt R3abb[a,A,B,i,J,K] -= d_VOOO[A,I,J,K] * T2ab[a,B,i,I] @tensoropt R3abb[a,B,A,i,J,K] -= d_VOOO[A,I,K,J] * T2ab[a,B,i,I] @@ -429,7 +429,7 @@ d_VOOO = load(EC,"d_VOOO") @tensoropt R3b[B,C,A,J,K,L] -= d_VOOO[A,I,K,J] * T2b[B,C,L,I] @tensoropt R3b[B,A,C,J,K,L] += d_VOOO[A,I,K,J] * T2b[B,C,L,I] d_VOOO = nothing -d_vOoO = load(EC,"d_vOoO") +d_vOoO = load4idx(EC,"d_vOoO") @tensoropt R3aab[b,a,A,j,i,J] -= d_vOoO[a,I,i,J] * T2ab[b,A,j,I] @tensoropt R3aab[a,b,A,j,i,J] += d_vOoO[a,I,i,J] * T2ab[b,A,j,I] @tensoropt R3aab[b,a,A,i,j,J] += d_vOoO[a,I,i,J] * T2ab[b,A,j,I] @@ -437,7 +437,7 @@ d_vOoO = load(EC,"d_vOoO") @tensoropt R3abb[a,A,B,i,K,J] -= d_vOoO[a,I,i,J] * T2b[A,B,K,I] @tensoropt R3abb[a,A,B,i,J,K] += d_vOoO[a,I,i,J] * T2b[A,B,K,I] d_vOoO = nothing -d_oooo = load(EC,"d_oooo") +d_oooo = load4idx(EC,"d_oooo") @tensoropt R3aab[a,b,A,k,l,I] -= 0.5 * d_oooo[j,i,l,k] * T3aab[b,a,A,i,j,I] @tensoropt R3aab[a,b,A,k,l,I] += 0.5 * d_oooo[j,i,l,k] * T3aab[a,b,A,i,j,I] @tensoropt R3a[a,b,c,m,k,l] -= 0.5 * d_oooo[j,i,l,k] * T3a[a,c,b,m,i,j] @@ -447,7 +447,7 @@ d_oooo = load(EC,"d_oooo") @tensoropt R3a[a,b,c,k,l,m] -= 0.5 * d_oooo[j,i,l,k] * T3a[a,c,b,m,i,j] @tensoropt R3a[a,b,c,k,l,m] += 0.5 * d_oooo[j,i,l,k] * T3a[a,b,c,m,i,j] d_oooo = nothing -d_OOOO = load(EC,"d_OOOO") +d_OOOO = load4idx(EC,"d_OOOO") @tensoropt R3abb[a,A,B,i,K,L] -= 0.5 * d_OOOO[J,I,L,K] * T3abb[a,B,A,i,I,J] @tensoropt R3abb[a,A,B,i,K,L] += 0.5 * d_OOOO[J,I,L,K] * T3abb[a,A,B,i,I,J] @tensoropt R3b[A,B,C,M,K,L] -= 0.5 * d_OOOO[J,I,L,K] * T3b[A,C,B,M,I,J] @@ -457,7 +457,7 @@ d_OOOO = load(EC,"d_OOOO") @tensoropt R3b[A,B,C,K,L,M] -= 0.5 * d_OOOO[J,I,L,K] * T3b[A,C,B,M,I,J] @tensoropt R3b[A,B,C,K,L,M] += 0.5 * d_OOOO[J,I,L,K] * T3b[A,B,C,M,I,J] d_OOOO = nothing -d_oOoO = load(EC,"d_oOoO") +d_oOoO = load4idx(EC,"d_oOoO") @tensoropt R3aab[a,b,A,k,j,J] -= 0.5 * d_oOoO[i,I,j,J] * T3aab[b,a,A,k,i,I] @tensoropt R3aab[a,b,A,k,j,J] += 0.5 * d_oOoO[i,I,j,J] * T3aab[a,b,A,k,i,I] @tensoropt R3aab[a,b,A,j,k,J] += 0.5 * d_oOoO[i,I,j,J] * T3aab[b,a,A,k,i,I] @@ -467,7 +467,7 @@ d_oOoO = load(EC,"d_oOoO") @tensoropt R3abb[a,A,B,j,J,K] += 0.5 * d_oOoO[i,I,j,J] * T3abb[a,B,A,i,K,I] @tensoropt R3abb[a,A,B,j,J,K] -= 0.5 * d_oOoO[i,I,j,J] * T3abb[a,A,B,i,K,I] d_oOoO = nothing -d_oVoO = load(EC,"d_oVoO") +d_oVoO = load4idx(EC,"d_oVoO") @tensoropt R3aab[a,b,A,k,j,I] -= d_oVoO[i,A,j,I] * T2a[a,b,k,i] @tensoropt R3aab[a,b,A,j,k,I] += d_oVoO[i,A,j,I] * T2a[a,b,k,i] @tensoropt R3abb[a,B,A,j,J,I] -= d_oVoO[i,A,j,I] * T2ab[a,B,i,J] @@ -475,7 +475,7 @@ d_oVoO = load(EC,"d_oVoO") @tensoropt R3abb[a,B,A,j,I,J] += d_oVoO[i,A,j,I] * T2ab[a,B,i,J] @tensoropt R3abb[a,A,B,j,I,J] -= d_oVoO[i,A,j,I] * T2ab[a,B,i,J] d_oVoO = nothing -d_oovo = load(EC,"d_oovo") +d_oovo = load4idx(EC,"d_oovo") @tensoropt R3aab[a,b,A,j,i,I] += 0.5 * d_oovo[l,k,c,i] * T2a[b,a,k,l] * T2ab[c,A,j,I] @tensoropt R3aab[a,b,A,j,i,I] -= 0.5 * d_oovo[l,k,c,i] * T2a[a,b,k,l] * T2ab[c,A,j,I] @tensoropt R3aab[a,b,A,i,j,I] -= 0.5 * d_oovo[l,k,c,i] * T2a[b,a,k,l] * T2ab[c,A,j,I] @@ -555,7 +555,7 @@ d_oovo = load(EC,"d_oovo") @tensoropt R3a[a,c,b,i,j,k] -= d_oovo[m,l,d,i] * T2a[a,b,j,l] * T2a[c,d,k,m] @tensoropt R3a[a,b,c,i,j,k] += d_oovo[m,l,d,i] * T2a[a,b,j,l] * T2a[c,d,k,m] d_oovo = nothing -d_OOVO = load(EC,"d_OOVO") +d_OOVO = load4idx(EC,"d_OOVO") @tensoropt R3aab[b,a,A,j,i,I] += d_OOVO[K,J,B,I] * T2ab[a,B,i,J] * T2ab[b,A,j,K] @tensoropt R3aab[a,b,A,j,i,I] -= d_OOVO[K,J,B,I] * T2ab[a,B,i,J] * T2ab[b,A,j,K] @tensoropt R3aab[b,a,A,i,j,I] -= d_OOVO[K,J,B,I] * T2ab[a,B,i,J] * T2ab[b,A,j,K] @@ -635,7 +635,7 @@ d_OOVO = load(EC,"d_OOVO") @tensoropt R3b[A,C,B,I,J,K] -= d_OOVO[M,L,D,I] * T2b[A,B,J,L] * T2b[C,D,K,M] @tensoropt R3b[A,B,C,I,J,K] += d_OOVO[M,L,D,I] * T2b[A,B,J,L] * T2b[C,D,K,M] d_OOVO = nothing -d_oOvO = load(EC,"d_oOvO") +d_oOvO = load4idx(EC,"d_oOvO") @tensoropt R3aab[a,b,A,j,i,I] += d_oOvO[k,J,c,I] * T2ab[c,A,i,J] * T2a[a,b,j,k] @tensoropt R3aab[a,b,A,i,j,I] -= d_oOvO[k,J,c,I] * T2ab[c,A,i,J] * T2a[a,b,j,k] @tensoropt R3aab[b,a,A,i,j,I] += d_oOvO[k,J,c,I] * T2ab[a,A,k,J] * T2a[b,c,i,j] @@ -677,7 +677,7 @@ d_oOvO = load(EC,"d_oOvO") @tensoropt R3b[A,C,B,I,J,K] -= d_oOvO[i,L,a,I] * T2b[A,B,J,L] * T2ab[a,C,i,K] @tensoropt R3b[A,B,C,I,J,K] += d_oOvO[i,L,a,I] * T2b[A,B,J,L] * T2ab[a,C,i,K] d_oOvO = nothing -d_oOoV = load(EC,"d_oOoV") +d_oOoV = load4idx(EC,"d_oOoV") @tensoropt R3aab[b,a,A,j,i,I] += d_oOoV[k,J,i,B] * T2ab[a,B,k,I] * T2ab[b,A,j,J] @tensoropt R3aab[a,b,A,j,i,I] -= d_oOoV[k,J,i,B] * T2ab[a,B,k,I] * T2ab[b,A,j,J] @tensoropt R3aab[b,a,A,i,j,I] -= d_oOoV[k,J,i,B] * T2ab[a,B,k,I] * T2ab[b,A,j,J] @@ -719,7 +719,7 @@ d_oOoV = load(EC,"d_oOoV") @tensoropt R3a[a,c,b,i,j,k] -= d_oOoV[l,I,i,A] * T2a[a,b,j,l] * T2ab[c,A,k,I] @tensoropt R3a[a,b,c,i,j,k] += d_oOoV[l,I,i,A] * T2a[a,b,j,l] * T2ab[c,A,k,I] d_oOoV = nothing -d_oVvO = load(EC,"d_oVvO") +d_oVvO = load4idx(EC,"d_oVvO") @tensoropt R3aab[b,c,A,j,k,I] += d_oVvO[i,A,a,I] * T3a[b,c,a,j,k,i] @tensoropt R3abb[b,B,A,j,J,I] += d_oVvO[i,A,a,I] * T3aab[b,a,B,j,i,J] @tensoropt R3abb[b,A,B,j,J,I] -= d_oVvO[i,A,a,I] * T3aab[b,a,B,j,i,J] @@ -735,7 +735,7 @@ d_oVvO = load(EC,"d_oVvO") @tensoropt R3b[B,A,C,I,J,K] -= d_oVvO[i,A,a,I] * T3abb[a,B,C,i,J,K] @tensoropt R3b[A,B,C,I,J,K] += d_oVvO[i,A,a,I] * T3abb[a,B,C,i,J,K] d_oVvO = nothing -d_oVoV = load(EC,"d_oVoV") +d_oVoV = load4idx(EC,"d_oVoV") @tensoropt R3aab[a,b,B,k,j,I] += d_oVoV[i,B,j,A] * T3aab[b,a,A,k,i,I] @tensoropt R3aab[a,b,B,j,k,I] -= d_oVoV[i,B,j,A] * T3aab[b,a,A,k,i,I] @tensoropt R3abb[a,C,B,j,I,J] += d_oVoV[i,B,j,A] * T3abb[a,A,C,i,I,J] @@ -1075,7 +1075,7 @@ oOvV = ints2(EC,"oOvV") @tensoropt R3a[b,a,c,i,j,k] -= oOvV[l,I,d,A] * T2a[a,d,i,l] * T3aab[b,c,A,j,k,I] @tensoropt R3a[a,b,c,i,j,k] += oOvV[l,I,d,A] * T2a[a,d,i,l] * T3aab[b,c,A,j,k,I] oOvV = nothing -d_oVvV = load(EC,"d_oVvV") +d_oVvV = load4idx(EC,"d_oVvV") @tensoropt R3aab[a,b,A,j,i,I] += d_oVvV[k,A,c,B] * T2a[a,b,i,k] * T2ab[c,B,j,I] @tensoropt R3aab[a,b,A,i,j,I] -= d_oVvV[k,A,c,B] * T2a[a,b,i,k] * T2ab[c,B,j,I] @tensoropt R3aab[b,a,A,i,j,I] -= d_oVvV[k,A,c,B] * T2ab[a,B,k,I] * T2a[b,c,i,j] @@ -1180,12 +1180,12 @@ end function dcccsdt_triples!(EC::ECInfo, R3, T2, T3, fij, fab, fai, fia) #bract #act,divide=$(1 - \Perm{abc}{cab})$ -d_vvvv = load(EC,"d_vvvv") +d_vvvv = load4idx(EC,"d_vvvv") @tensoropt R3[e,c,d,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,j,i,k] @tensoropt R3[c,e,d,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,i,j,k] @tensoropt R3[c,d,e,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,i,k,j] d_vvvv = nothing -d_vvvo = load(EC,"d_vvvo") +d_vvvo = load4idx(EC,"d_vvvo") @tensoropt R3[d,b,c,j,k,i] += d_vvvo[b,c,a,i] * T2[a,d,k,j] @tensoropt R3[b,d,c,j,k,i] += d_vvvo[b,c,a,i] * T2[a,d,j,k] @tensoropt R3[d,b,c,j,i,k] += d_vvvo[c,b,a,i] * T2[a,d,k,j] @@ -1193,7 +1193,7 @@ d_vvvo = load(EC,"d_vvvo") @tensoropt R3[b,d,c,i,j,k] += d_vvvo[c,b,a,i] * T2[a,d,k,j] @tensoropt R3[b,c,d,i,j,k] += d_vvvo[c,b,a,i] * T2[a,d,j,k] d_vvvo = nothing -d_vovv = load(EC,"d_vovv") +d_vovv = load4idx(EC,"d_vovv") @tensoropt R3[c,b,a,j,i,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] @tensoropt R3[c,a,b,j,k,i] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] @tensoropt R3[b,c,a,i,j,k] -= d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,j,k] @@ -1225,7 +1225,7 @@ d_vovv = load(EC,"d_vovv") @tensoropt R3[a,c,b,j,k,i] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] @tensoropt R3[a,b,c,j,i,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] d_vovv = nothing -d_vovo = load(EC,"d_vovo") +d_vovo = load4idx(EC,"d_vovo") @tensoropt R3[c,b,d,k,l,j] -= d_vovo[b,i,a,j] * T3[d,a,c,i,l,k] @tensoropt R3[b,c,d,k,l,j] -= d_vovo[b,i,a,j] * T3[d,a,c,i,k,l] @tensoropt R3[c,d,b,k,j,l] -= d_vovo[b,i,a,j] * T3[d,a,c,i,l,k] @@ -1236,7 +1236,7 @@ d_vovo = load(EC,"d_vovo") @tensoropt R3[c,b,d,k,j,l] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] @tensoropt R3[b,c,d,j,k,l] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] d_vovo = nothing -d_voov = load(EC,"d_voov") +d_voov = load4idx(EC,"d_voov") @tensoropt R3[c,d,b,k,l,j] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] @tensoropt R3[c,d,b,k,l,j] -= d_voov[b,i,j,a] * T3[c,a,d,i,k,l] @tensoropt R3[c,b,d,k,j,l] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] @@ -1247,7 +1247,7 @@ d_voov = load(EC,"d_voov") @tensoropt R3[c,b,d,k,j,l] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] @tensoropt R3[b,c,d,j,k,l] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] d_voov = nothing -d_vooo = load(EC,"d_vooo") +d_vooo = load4idx(EC,"d_vooo") @tensoropt R3[b,a,c,l,j,k] -= d_vooo[a,i,j,k] * T2[c,b,i,l] @tensoropt R3[a,b,c,j,l,k] -= d_vooo[a,i,j,k] * T2[c,b,i,l] @tensoropt R3[b,c,a,l,j,k] -= d_vooo[a,i,k,j] * T2[c,b,i,l] @@ -1255,12 +1255,12 @@ d_vooo = load(EC,"d_vooo") @tensoropt R3[b,c,a,j,l,k] -= d_vooo[a,i,k,j] * T2[b,c,i,l] @tensoropt R3[b,a,c,j,k,l] -= d_vooo[a,i,k,j] * T2[b,c,i,l] d_vooo = nothing -d_oooo = load(EC,"d_oooo") +d_oooo = load4idx(EC,"d_oooo") @tensoropt R3[a,b,c,m,k,l] += d_oooo[j,i,l,k] * T3[b,c,a,i,j,m] @tensoropt R3[a,b,c,k,m,l] += d_oooo[j,i,l,k] * T3[a,c,b,i,j,m] @tensoropt R3[a,b,c,k,l,m] += d_oooo[j,i,l,k] * T3[a,b,c,i,j,m] d_oooo = nothing -d_oovo = load(EC,"d_oovo") +d_oovo = load4idx(EC,"d_oovo") @tensoropt R3[b,a,c,k,j,i] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] @tensoropt R3[b,c,a,k,i,j] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] @tensoropt R3[c,a,b,k,j,i] += d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] diff --git a/src/cc.jl b/src/cc.jl index 6f453b1..362a5e9 100644 --- a/src/cc.jl +++ b/src/cc.jl @@ -689,7 +689,7 @@ function dress_fock_oppositespin(EC::ECInfo) end """ - calc_dressed_ints(EC::ECInfo, T1a, T1b=Float64[]; + calc_dressed_ints(EC::ECInfo, T1; 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) @@ -698,20 +698,21 @@ end ``\\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, T1; 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"...; 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_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 + calc_dressed_ints(EC, T1, T1, "ovov"...; calc_d_vvvv, calc_d_vvvo, calc_d_vovv, calc_d_vvoo) + dress_fock_closedshell(EC, T1) +end +function calc_dressed_ints(EC::ECInfo, T1a, T1b; + 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) + 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 """ @@ -971,7 +972,7 @@ function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false) nvirt = n_virt_orbs(EC) norb = n_orbs(EC) if length(T1) > 0 - calc_dressed_ints(EC,T1) + calc_dressed_ints(EC, T1) t1 = print_time(EC,t1,"dressing",2) else pseudo_dressed_ints(EC) @@ -998,7 +999,7 @@ function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false) end t1 = print_time(EC,t1,"singles residual",2) else - R1 = Float64[] + R1 = zero(T1) end # @@ -1022,36 +1023,16 @@ function calc_cc_resid(EC::ECInfo, T1, T2; dc=false, tworef=false, fixref=false) @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) if EC.options.cc.use_kext - 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] - D2 = calc_D2(EC, T1, T2)[:,:,trioo] - # D^ij_rs - @tensoropt K2pqx[p,r,x] := int2[p,r,q,s] * D2[q,s,x] - D2 = NOTHING3idx - K2pq = Array{Float64}(undef,norb,norb,nocc,nocc) - K2pq[:,:,trioo] = K2pqx - trioor = CartesianIndex.(reverse.(Tuple.(trioo))) - @tensor K2pq[:,:,trioor][p,q,x] = K2pqx[q,p,x] - K2pqx = NOTHING3idx - else - D2 = calc_D2(EC, T1, T2) - # D^ij_rs - @tensoropt K2pq[p,r,i,j] := int2[p,r,q,s] * D2[q,s,i,j] - D2 = nothing - end - else - # last two indices of integrals are stored as upper triangular - tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j] - D2 = calc_D2(EC, T1, T2, true)[tripp,:,:] - # D^ij_rs - @tensoropt rK2pq[p,r,i,j] := int2[p,r,x] * D2[x,i,j] - D2 = nothing - # symmetrize R - @tensoropt K2pq[p,r,i,j] := rK2pq[p,r,i,j] + rK2pq[r,p,j,i] - rK2pq = nothing - end + int2 = integ2_ss(EC.fd) + # last two indices of integrals are stored as upper triangular + tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j] + D2 = calc_D2(EC, T1, T2, true)[tripp,:,:] + # D^ij_rs + @tensoropt rK2pq[p,r,i,j] := int2[p,r,x] * D2[x,i,j] + D2 = nothing + # symmetrize R + @tensoropt K2pq[p,r,i,j] := rK2pq[p,r,i,j] + rK2pq[r,p,j,i] + rK2pq = nothing R2 += K2pq[SP['v'],SP['v'],:,:] if length(T1) > 0 @tensoropt begin @@ -1148,15 +1129,15 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa T2ab[active.ua,active.tb,active.ta,active.ub] = 0.0 end - if ndims(T1a) == 2 - calc_dressed_ints(EC,T1a,T1b) + if length(T1a) > 0 || length(T1b) > 0 + calc_dressed_ints(EC, T1a, T1b) t1 = print_time(EC,t1,"dressing",2) else - pseudo_dressed_ints(EC,true) + pseudo_dressed_ints(EC, true) end - R1a = Float64[] - R1b = Float64[] + R1a = zero(T1a) + R1b = zero(T1b) dfock = load2idx(EC,"df_mm") dfockb = load2idx(EC,"df_MM") @@ -1243,8 +1224,7 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j] if EC.fd.uhf # αα - int2a = integ2(EC.fd, :α) - @assert ndims(int2a) == 3 "Triangular storage of integrals expected!" + int2a = integ2_ss(EC.fd, :α) D2a = calc_D2(EC, T1a, T2a, :α)[tripp,:,:] @tensoropt rK2pqa[p,r,i,j] := int2a[p,r,x] * D2a[x,i,j] D2a = nothing @@ -1255,7 +1235,7 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa R2a += K2pqa[SP['v'],SP['v'],:,:] if n_occb_orbs(EC) > 0 # ββ - int2b = integ2(EC.fd, :β) + int2b = integ2_ss(EC.fd, :β) D2b = calc_D2(EC, T1b, T2b, :β)[tripp,:,:] @tensoropt rK2pqb[p,r,i,j] := int2b[p,r,x] * D2b[x,i,j] D2b = nothing @@ -1265,7 +1245,7 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa rK2pqb = nothing R2b += K2pqb[SP['V'],SP['V'],:,:] # αβ - int2ab = integ2(EC.fd, :αβ) + int2ab = integ2_os(EC.fd) D2ab = calc_D2ab(EC, T1a, T1b, T2ab) @tensoropt K2pqab[p,r,i,j] := int2ab[p,r,q,s] * D2ab[q,s,i,j] D2ab = nothing @@ -1273,8 +1253,7 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab; dc=false, tworef=fa R2ab += K2pqab[SP['v'],SP['V'],:,:] end else - int2 = integ2(EC.fd) - @assert ndims(int2) == 3 "Triangular storage of integrals expected!" + int2 = integ2_ss(EC.fd) # αα D2a = calc_D2(EC, T1a, T2a, :α)[tripp,:,:] @tensoropt rK2pqa[p,r,i,j] := int2[p,r,x] * D2a[x,i,j] @@ -1580,7 +1559,6 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, T3a, T3b, T3aab, T3 EC.options.cc.calc_d_vvvo = true EC.options.cc.calc_d_vovv = true EC.options.cc.calc_d_vvoo = true - EC.options.cc.triangular_kext = false t1 = time_ns() SP = EC.space @@ -1588,15 +1566,15 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, T3a, T3b, T3aab, T3 noccb = n_occb_orbs(EC) nvirt = n_virt_orbs(EC) nvirtb = n_virtb_orbs(EC) - if ndims(T1a) == 2 - calc_dressed_ints(EC,T1a,T1b) + if length(T1a) > 0 || length(T1b) > 0 + calc_dressed_ints(EC, T1a, T1b) t1 = print_time(EC,t1,"dressing",2) else pseudo_dressed_ints(EC,true) end - R1a = zeros(nvirt,nocc) - R1b = zeros(nvirtb,noccb) + R1a = zero(T1a) + R1b = zero(T1b) dfock = load2idx(EC,"df_mm") dfockb = load2idx(EC,"df_MM") @@ -1646,14 +1624,13 @@ function calc_cc_resid(EC::ECInfo, T1, T2, T3; dc=false, tworef=false, fixref=fa EC.options.cc.calc_d_vvvo = true EC.options.cc.calc_d_vovv = true EC.options.cc.calc_d_vvoo = true - EC.options.cc.triangular_kext = false t1 = time_ns() SP = EC.space nocc = n_occ_orbs(EC) nvirt = n_virt_orbs(EC) - if ndims(T1) == 2 - calc_dressed_ints(EC,T1) + if length(T1) > 0 + calc_dressed_ints(EC, T1) t1 = print_time(EC,t1,"dressing",2) else pseudo_dressed_ints(EC,true) @@ -1699,9 +1676,13 @@ function oss_active_orbitals(EC::ECInfo) torb = setdiff(SP['o'],SP['O'])[1] uorb = setdiff(SP['O'],SP['o'])[1] torba = findfirst(isequal(torb),SP['o']) + @assert !isnothing(torba) "Active orbital not found in alpha orbitals." uorbb = findfirst(isequal(uorb),SP['O']) + @assert !isnothing(uorbb) "Active orbital not found in beta orbitals." torbb = findfirst(isequal(torb),SP['V']) + @assert !isnothing(torbb) "Active orbital not found in beta virtuals." uorba = findfirst(isequal(uorb),SP['v']) + @assert !isnothing(uorba) "Active orbital not found in alpha virtuals." return (ta=torba,ub=uorbb,tb=torbb,ua=uorba) end @@ -2016,42 +1997,76 @@ end - `"EW"` - singlet/triplet energy contribution (for 2D methods) """ function calc_cc(EC::ECInfo, method::ECMethod) + t0 = time_ns() print_info(method_name(method)) - Amps, exc_ranges = starting_amplitudes(EC, method) - singles, doubles, triples = exc_ranges[1:3] - Eh, NormT1, NormT2, NormT3 = cc_iterations!(Amps, singles, doubles, triples, EC, method) - - if method.exclevel[1] == :full - try2save_singles!(EC, Amps[singles]...) + highest_full_exc = max_full_exc(method) + if highest_full_exc > 3 + error("only implemented upto triples") end - try2save_doubles!(EC, Amps[doubles]...) - println() - if method.exclevel[3] == :full - output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2), "T3"=>sqrt(NormT3)]) + if is_unrestricted(method) || has_prefix(method, "R") + if method.exclevel[1] == :full + T1a = read_starting_guess4amplitudes(EC, Val(1), :α) + T1b = read_starting_guess4amplitudes(EC, Val(1), :β) + else + T1a = zeros(0,0) + T1b = zeros(0,0) + end + if method.exclevel[2] != :full + error("No doubles is not implemented") + end + T2a = read_starting_guess4amplitudes(EC, Val(2), :α, :α) + T2b = read_starting_guess4amplitudes(EC, Val(2), :β, :β) + T2ab = read_starting_guess4amplitudes(EC, Val(2), :α, :β) + if method.exclevel[3] != :full + Eh = cc_iterations!((T1a,T1b), (T2a,T2b,T2ab), (), EC, method) + else + T3aaa = read_starting_guess4amplitudes(EC, Val(3), :α, :α, :α) + T3bbb = read_starting_guess4amplitudes(EC, Val(3), :β, :β, :β) + T3aab = read_starting_guess4amplitudes(EC, Val(3), :α, :α, :β) + T3abb = read_starting_guess4amplitudes(EC, Val(3), :α, :β, :β) + Eh = cc_iterations!((T1a,T1b), (T2a,T2b,T2ab), (T3aaa,T3bbb,T3aab,T3abb), EC, method) + end else - output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2)]) + if method.exclevel[1] == :full + T1 = read_starting_guess4amplitudes(EC, Val(1)) + else + T1 = zeros(0,0) + end + if method.exclevel[2] != :full + error("No doubles is not implemented") + end + T2 = read_starting_guess4amplitudes(EC, Val(2)) + if method.exclevel[3] != :full + Eh = cc_iterations!((T1,), (T2,), (), EC, method) + else + T3 = read_starting_guess4amplitudes(EC, Val(3)) + Eh = cc_iterations!((T1,), (T2,), (T3,), EC, method) + end end - println() + if has_prefix(method, "2D") ene = Eh["E"] + Eh["EIAS"] W = load1idx(EC,"2d_ccsd_W")[1] push!(Eh, "EW"=>W, "E"=>ene) end + t0 = print_time(EC, t0, "total", 1) return Eh end -function cc_iterations!(Amps, singles, doubles, triples, EC::ECInfo, method::ECMethod) +function cc_iterations!(Amps1, Amps2, Amps3, EC::ECInfo, method::ECMethod) + t0 = time_ns() dc = (method.theory[1:2] == "DC") tworef = has_prefix(method, "2D") fixref = (has_prefix(method, "FRS") || has_prefix(method, "FRT")) restrict = has_prefix(method, "R") if is_unrestricted(method) || has_prefix(method, "R") - @assert (length(singles) == 2) && (length(doubles) == 3) && (length(triples) == 4) + @assert (length(Amps1) == 2) && (length(Amps2) == 3) && (length(Amps3) == 4 || length(Amps3) == 0) else - @assert (length(singles) == 1) && (length(doubles) == 1) && (length(triples) == 1) + @assert (length(Amps1) == 1) && (length(Amps2) == 1) && (length(Amps3) == 1 || length(Amps3) == 0) end - T2αβ = last(doubles) + Amps = (Amps1..., Amps2..., Amps3...) + T2αβ = last(Amps2) diis = Diis(EC) NormR1 = 0.0 @@ -2063,60 +2078,67 @@ function cc_iterations!(Amps, singles, doubles, triples, EC::ECInfo, method::ECM En1 = 0.0 Eias = 0.0 converged = false - t0 = time_ns() + t0 = print_time(EC, t0, "initialization", 1) println("Iter SqNorm Energy DE Res Time") for it in 1:EC.options.cc.maxit t1 = time_ns() Res = calc_cc_resid(EC, Amps...; dc, tworef, fixref) - @assert typeof(Res) == typeof(Amps) - if restrict - spin_project!(EC, Res...) + @assert typeof(Res) == typeof(Amps) + Res1 = Res[1:length(Amps1)] + Res2 = Res[length(Amps1)+1:length(Amps1)+length(Amps2)] + Res3 = Res[length(Amps1)+length(Amps2)+1:end] + if length(Amps1) == 2 && restrict + # spin_project!(EC, Res...) + # at the moment we don't project the triples + spin_project!(EC, Res1..., Res2...) end t1 = print_time(EC, t1, "residual", 2) - NormT2 = calc_doubles_norm(Amps[doubles]...) - NormR2 = calc_doubles_norm(Res[doubles]...) + NormT2 = calc_doubles_norm(Amps2...) + NormR2 = calc_doubles_norm(Res2...) if has_prefix(method, "FRS") active = oss_active_orbitals(EC) - Amps[T2αβ][active.ua,active.tb,active.ta,active.ub] = 1.0 + T2αβ[active.ua,active.tb,active.ta,active.ub] = 1.0 elseif has_prefix(method, "FRT") active = oss_active_orbitals(EC) - Amps[T2αβ][active.ua,active.tb,active.ta,active.ub] = -1.0 + T2αβ[active.ua,active.tb,active.ta,active.ub] = -1.0 end - Eh = calc_hylleraas(EC, Amps[singles]..., Amps[doubles]..., Res[singles]..., Res[doubles]...) - update_doubles!(EC, Amps[doubles]..., Res[doubles]...) - if method.exclevel[3] == :full - NormT3 = calc_triples_norm(Amps[triples]...) - NormR3 = calc_triples_norm(Res[triples]...) - update_triples!(EC, Amps[triples]..., Res[triples]...) + Eh = calc_hylleraas(EC, Amps1..., Amps2..., Res1..., Res2...) + update_doubles!(EC, Amps2..., Res2...) + if length(Amps3) > 0 + NormT3 = calc_triples_norm(Amps3...) + NormR3 = calc_triples_norm(Res3...) + update_triples!(EC, Amps3..., Res3...) end if do_sing - NormT1 = calc_singles_norm(Amps[singles]...) - NormR1 = calc_singles_norm(Res[singles]...) - update_singles!(EC, Amps[singles]..., Res[singles]...) + NormT1 = calc_singles_norm(Amps1...) + NormR1 = calc_singles_norm(Res1...) + update_singles!(EC, Amps1..., Res1...) if has_prefix(method, "2D") active = oss_active_orbitals(EC) - T1α = first(singles) - T1β = last(singles) + T1α = first(Amps1) + T1β = last(Amps1) W = load1idx(EC,"2d_ccsd_W")[1] - Eias = - W * Amps[T1α][active.ua,active.ta] * Amps[T1β][active.tb,active.ub] + Eias = - W * T1α[active.ua,active.ta] * T1β[active.tb,active.ub] end end - if restrict - spin_project!(EC, Amps...) + if length(Amps1) == 2 && restrict + # spin_project!(EC, Amps...) + # at the moment we don't project the triples + spin_project!(EC, Amps1..., Amps2...) end perform!(diis, Amps, Res) - save_current_doubles(EC, Amps[doubles]...) - En2 = calc_doubles_energy(EC, Amps[doubles]...) + save_current_doubles(EC, Amps2...) + En2 = calc_doubles_energy(EC, Amps2...) En = En2["E"] if do_sing - save_current_singles(EC, Amps[singles]...) - En1 = calc_singles_energy(EC, Amps[singles]...) + save_current_singles(EC, Amps1...) + En1 = calc_singles_energy(EC, Amps1...) En += En1["E"] end ΔE = En - Eh["E"] NormR = NormR1 + NormR2 NormT = 1.0 + NormT1 + NormT2 - if method.exclevel[3] == :full + if length(Amps3) > 0 NormR += NormR3 NormT += NormT3 end @@ -2132,7 +2154,18 @@ function cc_iterations!(Amps, singles, doubles, triples, EC::ECInfo, method::ECM if tworef push!(Eh, "EIAS"=>Eias) end - return Eh, NormT1, NormT2, NormT3 + if do_sing + try2save_singles!(EC, Amps1...) + end + try2save_doubles!(EC, Amps2...) + println() + if length(Amps3) > 0 + output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2), "T3"=>sqrt(NormT3)]) + else + output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2)]) + end + println() + return Eh end """ @@ -2167,7 +2200,7 @@ function calc_ccsdt(EC::ECInfo, useT3=false, cc3=false) NormT2 = 0.0 NormT3 = 0.0 R1 = Float64[] - Eh = 0.0 + Eh = OutDict() t0 = time_ns() for it in 1:EC.options.cc.maxit t1 = time_ns() @@ -2193,7 +2226,7 @@ function calc_ccsdt(EC::ECInfo, useT3=false, cc3=false) T1 += update_singles(EC, R1) T2 += update_doubles(EC, R2) T3 += update_deco_triples(EC, R3) - perform!(diis, [T1,T2,T3], [R1,R2,R3]) + perform!(diis, (T1,T2,T3), (R1,R2,R3)) save!(EC, "T_XXX", T3) En1 = calc_singles_energy(EC, T1) En2 = calc_doubles_energy(EC, T2) diff --git a/src/cc_lagrange.jl b/src/cc_lagrange.jl index b3ecddb..fd5884c 100644 --- a/src/cc_lagrange.jl +++ b/src/cc_lagrange.jl @@ -40,38 +40,18 @@ function calc_ccsd_vector_times_Jacobian(EC::ECInfo, U1, U2; dc=false) # 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, 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, 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, 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 + int2 = integ2_ss(EC.fd) + # last two indices of integrals are stored as upper triangular + dU2 = calc_dU2(EC, T1, 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 t1 = print_time(EC, t1, "K_{mn}^{rs} = \\hat U_{mn}^{pq} v_{pq}^{rs}",2) # ``R^{ef}_{mn} += K_{mn}^{rs} δ_r^e δ_s^f`` R2 += Kmmoo[SP['v'],SP['v'],:,:] @@ -242,14 +222,9 @@ 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_ function calc_dU2(EC::ECInfo, T1, T12, U2, o1='o', v1='v', o2='o', v2='v') SP = EC.space norb = n_orbs(EC) - nocc1 = length(SP[o1]) - nocc2 = length(SP[o2]) - if length(T1) > 0 - # dU2 = Array{Float64}(undef,norb,norb,nocc1,nocc2) - dU2 = zeros(norb,norb,nocc1,nocc2) - else - dU2 = zeros(norb,norb,nocc1,nocc2) - end + nocc1 = size(U2,3) + nocc2 = size(U2,4) + dU2 = zeros(norb,norb,nocc1,nocc2) dU2[SP[v1],SP[v2],:,:] = U2 if length(T1) > 0 @tensoropt dUovoo[i,b,m,n] := U2[a,b,m,n] * T1[a,i] @@ -361,7 +336,7 @@ function calc_ccsd_vector_times_Jacobian4spin(EC::ECInfo, U1, U2, U2ab, if EC.options.cc.use_kext # the `kext` part spin4int = EC.fd.uhf ? spin : :α - int2 = integ2(EC.fd, spin4int) + int2 = integ2_ss(EC.fd, spin4int) dU2 = calc_dU2(EC, T1, T1, U2, o4s, v4s, o4s, v4s) if ndims(int2) == 4 error("Non-triangular integrals not tested in kext equations in ΛUCCSD") @@ -531,7 +506,8 @@ Additionally, remaining contributions to the singles residual are calculated. Return ΔR1a, ΔR1b, R2ab """ -function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab, D1a, D1b; dc=false) +function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a::Matrix{Float64}, U1b::Matrix{Float64}, + U2a::Array{Float64,4}, U2b::Array{Float64}, U2ab::Array{Float64}, D1a, D1b; dc=false) t1 = time_ns() SP = EC.space @@ -548,7 +524,7 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab # ``R^e_m -= Λ_{iJ}^{eB} \hat v_{mB}^{iJ}`` int2 = load4idx(EC, "d_oVoO") @tensoropt R1a[e,m] := - U2ab[e,B,i,J] * int2[m,B,i,J] - int2 = nothing + int2 = NOTHING4idx else R1a = U1a end @@ -556,7 +532,7 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab # ``R^E_M -= Λ_{jI}^{bE} \hat v_{bM}^{jI}`` int2 = load4idx(EC, "d_vOoO") @tensoropt R1b[E,M] := - U2ab[b,E,j,I] * int2[b,M,j,I] - int2 = nothing + int2 = NOTHING4idx else R1b = U1b end @@ -566,29 +542,27 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab # the 4-external part if EC.options.cc.use_kext # the `kext` part - dU2 = calc_dU2(EC, T1a, T1b, U2ab, "ovOV"...) + dU2 = calc_dU2(EC, T1a, T1b, U2ab, 'o','v','O','V') + Kmmoo = Array{Float64,4}(undef,norb,norb,nocca,noccb) if EC.fd.uhf - int2 = integ2(EC.fd, :αβ) - @assert ndims(int2) == 4 + int2 = integ2_os(EC.fd) # ``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 + @tensoropt Kmmoo[r,S,m,N] = int2[p,Q,r,S] * dU2[p,Q,m,N] + int2 = NOTHING4idx else - int2 = integ2(EC.fd) - # last two indices of integrals are stored as upper triangular - @assert ndims(int2) == 3 + int2_3idx = integ2_ss(EC.fd) # ``K_{mN}^{rS} = \hat U_{mN}^{pQ} v_{pQ}^{rS}``, ``r ≤ S`` - @tensoropt Kxoo[x,m,N] := int2[p,Q,x] * dU2[p,Q,m,N] - Kmmoo = Array{Float64}(undef,norb,norb,nocca,noccb) + @tensoropt Kxoo[x,m,N] := int2_3idx[p,Q,x] * dU2[p,Q,m,N] tripp = [CartesianIndex(i,j) for j in 1:norb for i in 1:j] Kmmoo[tripp,:,:] = Kxoo # ``K_{mN}^{rS} = \hat U_{mN}^{pQ} v_{Qp}^{Sr}``, ``S ≤ r`` - @tensoropt Kxoo[x,m,N] = int2[Q,p,x] * dU2[p,Q,m,N] - dU2 = nothing + @tensoropt Kxoo[x,m,N] = int2_3idx[Q,p,x] * dU2[p,Q,m,N] trippr = CartesianIndex.(reverse.(Tuple.(tripp))) @tensor Kmmoo[trippr,:,:][x,m,N] = Kxoo[x,m,N] - Kxoo = nothing + Kxoo = NOTHING3idx + int2_3idx = NOTHING3idx end + dU2 = NOTHING4idx t1 = print_time(EC, t1, "K_{mN}^{rS} = \\hat U_{mN}^{pQ} v_{pQ}^{rS}",2) # ``R^{eF}_{mN} += K_{mN}^{rS} δ_r^e δ_S^F`` R2 = Kmmoo[SP['v'],SP['V'],:,:] @@ -608,7 +582,7 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab end end t1 = print_time(EC, t1, "R^e_m += K_{mJ}^{rS} δ_r^e (δ_S^J + δ_S^B T^J_B)",2) - Kmmoo = nothing + Kmmoo = NOTHING4idx else error("non-kext Λ equations not implemented") end @@ -676,13 +650,13 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab @tensoropt R1b[E,M] -= D2[b,d,M,K] * d_vOvV[b,K,d,E] t1 = print_time(EC, t1, "R_E^M -= D_{Md}^{bK} \\hat v_{bK}^{dE}",2) end - D2 = nothing + D2 = NOTHING4idx if length(U1a) > 0 # ``R^{eF}_{mN} += Λ^a_m \hat v_{aN}^{eF}`` @tensoropt R2[e,F,m,N] += U1a[a,m] * d_vOvV[a,N,e,F] t1 = print_time(EC, t1, "R^{eF}_{mN} += U^a_m \\hat v_{aN}^{eF}",2) end - d_vOvV = nothing + d_vOvV = NOTHING4idx if length(R1b) > 0 # ``\bar D_{Ib}^{Aj} = Λ_{IK}^{AC} T^{jK}_{bC} + Λ_{kI}^{cA} T^{jk}_{bc}`` @@ -690,7 +664,7 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab T2a = load4idx(EC, "T_vvoo") @tensoropt D2[A,b,I,j] += U2ab[c,A,k,I] * T2a[c,b,k,j] t1 = print_time(EC, t1, "\\bar D_{Ib}^{Aj} = U_{IK}^{AC} T^{jK}_{bC} + U_{kI}^{cA} T^{jk}_{bc}",2) - T2a = nothing + T2a = NOTHING4idx # ``R^E_M -= \bar D_{Id}^{El} \hat v_{lM}^{dI}`` @tensoropt R1b[E,M] -= D2[E,d,I,l] * d_oOvO[l,M,d,I] t1 = print_time(EC, t1, "R_E^M -= \\bar D_{Id}^{El} \\hat v_{lM}^{dI}",2) @@ -716,14 +690,14 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab @tensoropt R1a[e,m] -= D2[B,D,m,k] * d_oVvV[k,B,e,D] t1 = print_time(EC, t1, "R_e^m -= D_{mD}^{Bk} \\hat v_{kB}^{eD}",2) end - D2 = nothing + D2 = NOTHING4idx if length(U1b) > 0 # ``R^{eF}_{mN} += Λ^A_N \hat v_{mA}^{eF}`` @tensoropt R2[e,F,m,N] += U1b[A,N] * d_oVvV[m,A,e,F] t1 = print_time(EC, t1, "R^{eF}_{mN} += U^A_N \\hat v_{mA}^{eF}",2) end - d_oVvV = nothing - T2ab = nothing + d_oVvV = NOTHING4idx + T2ab = NOTHING4idx if length(U1a) > 0 # ``R^{eF}_{mN} -= Λ_{i}^{e} \hat v_{mN}^{iF}`` @tensoropt R2[e,F,m,N] -= U1a[e,i] * d_oOoV[m,N,i,F] @@ -732,7 +706,7 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab @tensoropt R2[e,F,m,N] += U1a[e,m] * dfbov[N,F] t1 = print_time(EC, t1, "R^{eF}_{mN} += U_{m}^{e} \\hat f_{N}^{F}",2) end - d_oOoV = nothing + d_oOoV = NOTHING4idx if length(U1b) > 0 # ``R^{eF}_{mN} -= Λ_{I}^{F} \hat v_{mN}^{eI}`` @tensoropt R2[e,F,m,N] -= U1b[F,I] * d_oOvO[m,N,e,I] @@ -741,7 +715,7 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab @tensoropt R2[e,F,m,N] += U1b[F,N] * dfaov[m,e] t1 = print_time(EC, t1, "R^{eF}_{mN} += U_{N}^{F} \\hat f_{m}^{e}",2) end - d_oOvO = nothing + d_oOvO = NOTHING4idx fac = dc ? 0.5 : 1.0 # ``R^{eF}_{mN} += \hat x_c^e Λ_{mN}^{cF} - \hat x_m^k Λ_{kN}^{eF} + ...`` x_vv = load2idx(EC, "vT_vv") @@ -770,22 +744,22 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab # ``R^{eF}_{mN} += Λ_{iN}^{aF} \bar y_{am}^{ie}`` vT_voov = load4idx(EC, "vT_voov") @tensoropt R2[e,F,m,N] += U2ab[a,F,i,N] * vT_voov[a,m,i,e] - vT_voov = nothing + vT_voov = NOTHING4idx t1 = print_time(EC, t1, "R^{eF}_{mN} += U_{iN}^{aF} \\bar y_{am}^{ie}",2) # ``R^{eF}_{mN} += Λ_{mJ}^{eB} \bar y_{BN}^{JF}`` vT_VOOV = load4idx(EC, "vT_VOOV") @tensoropt R2[e,F,m,N] += U2ab[e,B,m,J] * vT_VOOV[B,N,J,F] - vT_VOOV = nothing + vT_VOOV = NOTHING4idx t1 = print_time(EC, t1, "R^{eF}_{mN} += U_{mJ}^{eB} \\bar y_{BN}^{JF}",2) # ``R^{eF}_{mN} += Λ_{im}^{ae} \bar y_{aN}^{iF}`` vT_vOoV = load4idx(EC, "vT_vOoV") @tensoropt R2[e,F,m,N] += U2a[a,e,i,m] * vT_vOoV[a,N,i,F] - vT_vOoV = nothing + vT_vOoV = NOTHING4idx t1 = print_time(EC, t1, "R^{eF}_{mN} += U_{im}^{ae} \\bar y_{aN}^{iF}",2) # ``R^{eF}_{mN} += Λ_{IN}^{AF} \bar y_{Am}^{Ie}`` vT_VoOv = load4idx(EC, "vT_VoOv") @tensoropt R2[e,F,m,N] += U2b[A,F,I,N] * vT_VoOv[A,m,I,e] - vT_VoOv = nothing + vT_VoOv = NOTHING4idx t1 = print_time(EC, t1, "R^{eF}_{mN} += U_{IN}^{AF} \\bar y_{Am}^{Ie}",2) # ``R^{eF}_{mN} -= Λ_{mJ}^{aF} (\hat v_{aN}^{eJ} \red{- v_{kN}^{eD} T^{kJ}_{aD}})`` int2 = load4idx(EC, "d_vOvO") @@ -799,11 +773,11 @@ function calc_ccsd_vector_times_Jacobian4ab(EC::ECInfo, U1a, U1b, U2a, U2b, U2ab int2 = load4idx(EC, "d_oVoV") if !dc @tensoropt int2[m,B,i,F] -= oOvV[m,L,c,F] * T2ab[c,B,i,L] - T2ab = nothing + T2ab = NOTHING4idx end @tensoropt R2[e,F,m,N] -= U2ab[e,B,i,N] * int2[m,B,i,F] t1 = print_time(EC, t1, "R^{eF}_{mN} -= U_{iN}^{eB} (\\hat v_{mB}^{iF} + v_{mL}^{cF} T^{iL}_{cB})",2) - int2 = nothing + int2 = NOTHING4idx return R1a, R1b, R2 end @@ -992,7 +966,7 @@ function calc_3ext_times_T2(EC::ECInfo, T2a::AbstractArray, T2b::AbstractArray, int2 = load4idx(EC, "d_oVvV") @tensoropt vT_oVoO[m,B,i,J] := int2[m,B,c,D] * T2ab[c,D,i,J] save!(EC, "vT_oVoO", vT_oVoO) - int2 = vT_oVoO = nothing + int2 = vT_oVoO = NOTHING4idx calc_3ext_times_T2(EC, T2ab, 'O', 'V', 'o', 'v') end @@ -1145,45 +1119,57 @@ end """ 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] - - NormLM1, NormLM2 = lm_cc_iterations!(LMs, singles, doubles, triples, EC, method) - - if method.exclevel[1] == :full - try2save_singles!(EC, LMs[singles]...; type="LM") + highest_full_exc = max_full_exc(method) + if highest_full_exc > 2 + error("only implemented upto doubles") + end + if is_unrestricted(method) || has_prefix(method, "R") + if method.exclevel[1] == :full + T1a = read_starting_guess4amplitudes(EC, Val(1), :α) + T1b = read_starting_guess4amplitudes(EC, Val(1), :β) + else + T1a = zeros(0,0) + T1b = zeros(0,0) + end + if method.exclevel[2] != :full + error("No doubles is not implemented") + end + T2a = read_starting_guess4amplitudes(EC, Val(2), :α, :α) + T2b = read_starting_guess4amplitudes(EC, Val(2), :β, :β) + T2ab = read_starting_guess4amplitudes(EC, Val(2), :α, :β) + lm_cc_iterations!((T1a,T1b), (T2a,T2b,T2ab), EC, method) + else + if method.exclevel[1] == :full + T1 = read_starting_guess4amplitudes(EC, Val(1)) + else + T1 = zeros(0,0) + end + if method.exclevel[2] != :full + error("No doubles is not implemented") + end + T2 = read_starting_guess4amplitudes(EC, Val(2)) + lm_cc_iterations!((T1,), (T2,), EC, method) end - try2save_doubles!(EC, LMs[doubles]...; type="LM") - println() - output_norms(["LM1"=>sqrt(NormLM1), "LM2"=>sqrt(NormLM2)]) - println() end -function lm_cc_iterations!(LMs, singles, doubles, triples, EC::ECInfo, method::ECMethod) +function lm_cc_iterations!(LMs1, LMs2, EC::ECInfo, method::ECMethod) dc = (method.theory == "DC" || last(method.theory,2) == "DC") - if is_unrestricted(method) - @assert (length(singles) == 2) && (length(doubles) == 3) && (length(triples) == 4) + if is_unrestricted(method) || has_prefix(method, "R") + @assert (length(LMs1) == 2) && (length(LMs2) == 3) else - @assert (length(singles) == 1) && (length(doubles) == 1) && (length(triples) == 1) + @assert (length(LMs1) == 1) && (length(LMs2) == 1) end + LMs = (LMs1..., LMs2...) # dress integrals t1 = time_ns() - calc_dressed_ints(EC, LMs[singles]...; calc_d_vovv=true) + calc_dressed_ints(EC, LMs1...; calc_d_vovv=true) t1 = print_time(EC, t1, "dressing integrals",2) - calc_vT2_intermediates(EC, LMs[doubles]...; dc) + calc_vT2_intermediates(EC, LMs2...; dc) diis = Diis(EC) - transform_amplitudes2lagrange_multipliers!(LMs, (singles,doubles,triples)) + transform_amplitudes2lagrange_multipliers!(LMs1, LMs2) do_sing = (method.exclevel[1] == :full) - # if !do_sing - # if is_unrestricted(method) - # LMs[singles[1]] = Float64[] - # LMs[singles[2]] = Float64[] - # else - # LMs[singles[1]] = Float64[] - # end - # end NormR1 = 0.0 NormLM1::Float64 = 0.0 @@ -1195,20 +1181,23 @@ function lm_cc_iterations!(LMs, singles, doubles, triples, EC::ECInfo, method::E for it in 1:EC.options.cc.maxit t1 = time_ns() Res = calc_ccsd_vector_times_Jacobian(EC, LMs...; dc) + @assert typeof(Res) == typeof(LMs) + Res1 = Res[1:length(LMs1)] + Res2 = Res[length(LMs1)+1:end] 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]...) + update_doubles!(EC, LMs2..., Res2...) + NormLM2 = calc_contra_doubles_norm(LMs2...) + NormR2 = calc_contra_doubles_norm(Res2...) if do_sing - NormLM1 = calc_contra_singles_norm(LMs[singles]...) - NormR1 = calc_contra_singles_norm(Res[singles]...) - update_singles!(EC, LMs[singles]..., Res[singles]...) + NormLM1 = calc_contra_singles_norm(LMs1...) + NormR1 = calc_contra_singles_norm(Res1...) + update_singles!(EC, LMs1..., Res1...) end perform!(diis, LMs, Res) if do_sing - save_current_singles(EC, LMs[singles]..., prefix="U") + save_current_singles(EC, LMs1..., prefix="U") end - save_current_doubles(EC, LMs[doubles]..., prefix="U") + save_current_doubles(EC, LMs2..., prefix="U") ΛTNorm = calc_correlation_norm(EC, LMs...) NormR = NormR1 + NormR2 NormLM = 1.0 + NormLM1 + NormLM2 @@ -1221,5 +1210,12 @@ function lm_cc_iterations!(LMs, singles, doubles, triples, EC::ECInfo, method::E if !converged println("WARNING: CC-LM iterations did not converge!") end - return NormLM1, NormLM2 -end \ No newline at end of file + if do_sing + try2save_singles!(EC, LMs1...; type="LM") + end + try2save_doubles!(EC, LMs2...; type="LM") + println() + output_norms(["LM1"=>sqrt(NormLM1), "LM2"=>sqrt(NormLM2)]) + println() + return +end diff --git a/src/ccdriver.jl b/src/ccdriver.jl index a46be73..55252b4 100644 --- a/src/ccdriver.jl +++ b/src/ccdriver.jl @@ -35,6 +35,7 @@ export ccdriver, dfccdriver Additionally, the spatial symmetry of the orbitals can be specified with the syntax `orb.sym`, e.g. `occa = "-5.1+-2.2+-4.3"`. """ function ccdriver(EC::ECInfo, method; fcidump="", occa="-", occb="-") + t0 = time_ns() save_occs = check_occs(EC, occa, occb) check_fcidump(EC, fcidump) setup_space_fd!(EC) diff --git a/src/cctools.jl b/src/cctools.jl index be1eaba..40131de 100644 --- a/src/cctools.jl +++ b/src/cctools.jl @@ -16,7 +16,7 @@ export calc_fock_matrix, calc_HF_energy export calc_singles_energy_using_dfock export update_singles, update_doubles, update_singles!, update_doubles!, update_triples!, update_deco_doubles, update_deco_triples export calc_singles_norm, calc_doubles_norm, calc_triples_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 read_starting_guess4amplitudes, save_current_singles, save_current_doubles export transform_amplitudes2lagrange_multipliers! export try2save_amps!, try2start_amps, try2save_singles!, try2save_doubles!, try2start_singles, try2start_doubles export contra2covariant @@ -711,58 +711,17 @@ function save_current_doubles(EC::ECInfo, T2a, T2b, T2ab; prefix="T") 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 is_unrestricted(method) || has_prefix(method, "R") - namps = sum([i + 1 for i in 1:highest_full_exc]) - exc_ranges = UnitRange{Int}[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 = UnitRange{Int}[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, Val(iex), spins[iamp]...) - end - end - end - return Tuple(Amps), exc_ranges -end - -""" - transform_amplitudes2lagrange_multipliers!(Amps, exc_ranges) + transform_amplitudes2lagrange_multipliers!(Amps1, Amps2) 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) +function transform_amplitudes2lagrange_multipliers!(Amps1, Amps2) + unrestricted = (length(Amps1) == 2) + @assert (unrestricted && length(Amps2) == 3) || (!unrestricted && length(Amps2) == 1) # add singles to doubles - add_singles2doubles!(Amps[doubles]..., Amps[singles]...) + add_singles2doubles!(Amps2..., Amps1...) return end diff --git a/src/diis.jl b/src/diis.jl index 184bf07..6b8f9df 100644 --- a/src/diis.jl +++ b/src/diis.jl @@ -145,7 +145,7 @@ function weighted_dot(diis::Diis, vecs1, vecs2) @assert length(vecs1) == length(diis.weights) dot = 0.0 for i in eachindex(vecs1) - dot += diis.weights[i] * (vecs1[i] ⋅ vecs2[i]) + dot += diis.weights[i] * (vec(vecs1[i]) ⋅ vec(vecs2[i])) end return dot end diff --git a/src/dump.jl b/src/dump.jl index b951b88..c6db330 100644 --- a/src/dump.jl +++ b/src/dump.jl @@ -270,6 +270,9 @@ end Return 2-e⁻ integrals (for UHF fcidump: for `spincase`). `spincase` can be `:α`, `:β` or `:αβ`. + + Use type-stable versions instead: + [`integ2_ss`](@ref) for same-spin integrals and [`integ2_os`](@ref) for opposite-spin integrals. """ function integ2(fd::FDump, spincase::Symbol=:α) if !fd.uhf diff --git a/src/options.jl b/src/options.jl index a17afad..ddc49f8 100644 --- a/src/options.jl +++ b/src/options.jl @@ -144,8 +144,6 @@ Base.@kwdef mutable struct CcOptions calc_d_vovv::Bool = false """`⟨false⟩` calculate dressed . """ calc_d_vvoo::Bool = false - """`⟨true⟩` use a triangular kext if possible. """ - triangular_kext::Bool = true """`⟨false⟩` calculate (T) for decomposition. """ calc_t3_for_decomposition::Bool = false """`⟨0.0⟩` imaginary shift for denominator in doubles decomposition. """ diff --git a/test/ccsdt.jl b/test/ccsdt.jl index 5447e53..5e1745b 100644 --- a/test/ccsdt.jl +++ b/test/ccsdt.jl @@ -5,7 +5,7 @@ ECCSDT_test = -0.214407285207 EDCCCSDT_test = -0.214479790853 fcidump = joinpath(@__DIR__,"H2O.FCIDUMP") -@set cc use_kext = false calc_d_vvvv = true calc_d_vvvo = true calc_d_vovv = true calc_d_vvoo = true triangular_kext = false +@set cc use_kext = false calc_d_vvvv = true calc_d_vvvo = true calc_d_vovv = true calc_d_vvoo = true energies = @cc ccsdt @test abs(last(energies)-energies.HF-ECCSDT_test) < epsilon diff --git a/test/h2o_cation.jl b/test/h2o_cation.jl index 7d967ac..b005dbb 100644 --- a/test/h2o_cation.jl +++ b/test/h2o_cation.jl @@ -31,7 +31,7 @@ energies = @cc uccsd @test abs(energies["HF"]-EUHF_test) < epsilon @test abs(last_energy(energies)-ECCSD_UHF_test) < epsilon -@set cc use_kext = false calc_d_vvvv = true calc_d_vvvo = true calc_d_vovv = true calc_d_vvoo = true triangular_kext = false +@set cc use_kext = false calc_d_vvvv = true calc_d_vvvo = true calc_d_vovv = true calc_d_vvoo = true energies = @cc uccsd @test abs(last_energy(energies)-ECCSD_UHF_test) < epsilon diff --git a/test/uccsdt.jl b/test/uccsdt.jl index eb1c5df..68cdff7 100644 --- a/test/uccsdt.jl +++ b/test/uccsdt.jl @@ -5,7 +5,7 @@ ECCSDT_test = -0.170787150063 EDCCCSDT_test = -0.170829455099 fcidump = joinpath(@__DIR__,"files","H2OP_UHF.FCIDUMP") -@set cc use_kext = false calc_d_vvvv = true calc_d_vvvo = true calc_d_vovv = true calc_d_vvoo = true triangular_kext = false +@set cc use_kext = false calc_d_vvvv = true calc_d_vvvo = true calc_d_vovv = true calc_d_vvoo = true energies = @cc uccsdt @test abs(last_energy(energies)-energies["HF"]-ECCSDT_test) < epsilon From 3c6d4f7c670473b9014939492d63f64f1aed2eaa Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Wed, 3 Jul 2024 20:00:37 +0200 Subject: [PATCH 37/44] Add precompilation --- Project.toml | 6 ++++-- src/ElemCo.jl | 15 +++++++++++++++ 2 files changed, 19 insertions(+), 2 deletions(-) diff --git a/Project.toml b/Project.toml index b3740d0..46fe301 100644 --- a/Project.toml +++ b/Project.toml @@ -13,6 +13,7 @@ LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2" Mmap = "a63ad114-7e13-5084-954f-fe012c677804" NPZ = "15e1cf62-19b3-5cfa-8e77-841668bca605" +PrecompileTools = "aea7be01-6a6a-4083-8856-8a6e6704d82a" Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7" StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" TensorOperations = "6aa20fa7-93e2-5fca-9bc0-fbd0db3c71a2" @@ -28,12 +29,13 @@ ITensors = "0.4.0 - 0.7" IterativeSolvers = "0.9" MKL = "0.6 - 0.7" NPZ = "0.4" -TensorOperations = "3.2.5 - 4" +PrecompileTools = "1" StaticArrays = "1.4" +TensorOperations = "3.2.5 - 4" Unitful = "1" UnitfulAtomic = "1" -libcint_jll = "5.1" julia = "1.8.5" +libcint_jll = "5.1" [extras] Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" diff --git a/src/ElemCo.jl b/src/ElemCo.jl index dae5a88..6fa5f29 100644 --- a/src/ElemCo.jl +++ b/src/ElemCo.jl @@ -57,6 +57,7 @@ using Printf using Dates #BLAS.set_num_threads(1) using TensorOperations +using PrecompileTools using .Utils using .ECInfos using .QMTensors @@ -718,4 +719,18 @@ macro export_molden(filename) end end +@setup_workload begin + savestd = stdout + redirect_stdout(devnull) + geometry = "H 0.0 0.0 0.0 + H 0.0 0.0 1.0" + basis = "vdz" + @compile_workload begin + @dfhf + @cc dcsd + @cc uccsd + end + redirect_stdout(savestd) +end + end #module From cfbc917554bcb8e323e4267a13566f13776bdfba Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Thu, 4 Jul 2024 14:17:45 +0200 Subject: [PATCH 38/44] Add snoopi scripts for profiling Add profile/LocalPreferences.toml file to switch off the precompilation (copy this file to the root directory). --- .gitignore | 1 + profile/LocalPreferences.toml | 2 ++ profile/snoopi_deep.jl | 19 +++++++++++++++++++ profile/snoopr.jl | 15 +++++++++++++++ test/n_st1.jl | 4 ++-- 5 files changed, 39 insertions(+), 2 deletions(-) create mode 100644 profile/LocalPreferences.toml create mode 100644 profile/snoopi_deep.jl create mode 100644 profile/snoopr.jl diff --git a/.gitignore b/.gitignore index 9f219a4..9c00873 100644 --- a/.gitignore +++ b/.gitignore @@ -8,3 +8,4 @@ docs/equations/*.log docs/equations/*.out docs/equations/*.toc docs/src/release-notes.md +LocalPreferences.toml diff --git a/profile/LocalPreferences.toml b/profile/LocalPreferences.toml new file mode 100644 index 0000000..d661869 --- /dev/null +++ b/profile/LocalPreferences.toml @@ -0,0 +1,2 @@ +[ElemCo] +precompile_workload = false diff --git a/profile/snoopi_deep.jl b/profile/snoopi_deep.jl new file mode 100644 index 0000000..44be790 --- /dev/null +++ b/profile/snoopi_deep.jl @@ -0,0 +1,19 @@ +# start julia as `jlm --startup-file="no" ` +using SnoopCompile +using Profile +using ElemCo + + +geometry="H 0.0 0.0 0.0 + H 0.0 0.0 1.0" +basis="vdz" +tinf = @snoopi_deep begin + @dfhf + @cc dcsd +end + +@profile begin + @dfhf + @cc dcsd +end + diff --git a/profile/snoopr.jl b/profile/snoopr.jl new file mode 100644 index 0000000..b2c6b15 --- /dev/null +++ b/profile/snoopr.jl @@ -0,0 +1,15 @@ +# start julia as `jlm --startup-file="no" ` +using SnoopCompileCore +using ElemCo + +invalidations = @snoopr begin + +geometry="H 0.0 0.0 0.0 + H 0.0 0.0 1.0" +basis="vdz" +@dfhf +@cc dcsd +end + +using SnoopCompile + diff --git a/test/n_st1.jl b/test/n_st1.jl index 3cd6b18..12d78ed 100644 --- a/test/n_st1.jl +++ b/test/n_st1.jl @@ -6,7 +6,7 @@ EHF_test = -54.510599961049 EMP2_test = -0.040618302979 + EHF_test ccmethods = ["uccsd", "udcsd"] ECC_test = [-0.051205093083, -0.051642622503] -ECCSD_T_test = -0.053854392354 +ECCSD_T_test = -0.051388091562 EBODCSDfc_test = -0.051994090819 + EHF_test fcidump = joinpath(@__DIR__,"files","N_ST1.FCIDUMP") @@ -26,7 +26,7 @@ EBOHF = @bouhf @test abs(EBOHF-EHF_test) < epsilon energies = @cc udcsd @test abs(last_energy(energies)-EHF_test-ECC_test[2]) < epsilon -energies = @cc uccsd(t) +energies = @cc λuccsd(t) @test abs(last_energy(energies)-EHF_test-ECCSD_T_test) < epsilon @freeze_orbs [1] From 379e7c42997e34e02e60f8becdeb4924eaae4330 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Fri, 5 Jul 2024 11:52:58 +0200 Subject: [PATCH 39/44] Make dfcc type stable --- profile/jet.jl | 58 +++++++++++++++++ src/ElemCo.jl | 1 + src/cctools.jl | 20 +++--- src/dfcc.jl | 157 +++++++++++++++++++++++---------------------- src/dftools.jl | 2 +- src/myio.jl | 17 ++++- src/tensortools.jl | 22 ++++--- src/utils.jl | 2 +- 8 files changed, 179 insertions(+), 100 deletions(-) create mode 100644 profile/jet.jl diff --git a/profile/jet.jl b/profile/jet.jl new file mode 100644 index 0000000..f1e2d90 --- /dev/null +++ b/profile/jet.jl @@ -0,0 +1,58 @@ +using ElemCo +using JET + +function main() +geometry="O 0.000000000 0.000000000 -0.130186067 + H1 0.000000000 1.489124508 1.033245507 + H2 0.000000000 -1.489124508 1.033245507" + +basis="vdz" + +@time @ECinit +@time @dfhf +#@time @cc dcsd +@time @dfcc svd-dcsd + +@report_opt target_modules=(@__MODULE__, + ElemCo, + ElemCo.BOHF, + ElemCo.CCDriver, + ElemCo.CCTools, + ElemCo.Constants, + ElemCo.CoupledCluster, + ElemCo.DecompTools, + ElemCo.DescDict, + ElemCo.DFCoupledCluster, + ElemCo.DfDump, + ElemCo.DFHF, + ElemCo.DFMCSCF, + ElemCo.DFTools, + ElemCo.DIIS, + #ElemCo.DMRG, + ElemCo.DumpTools, + ElemCo.ECInfos, + ElemCo.ECMethods, + ElemCo.FciDumps, + ElemCo.FockFactory, + ElemCo.MIO, + ElemCo.MNPY, + ElemCo.OrbTools, + ElemCo.QMTensors, + ElemCo.TensorTools, + ElemCo.Utils, + ElemCo.Wavefunctions, + ElemCo.BasisSets, + ElemCo.Elements, + ElemCo.Integrals, + ElemCo.Interfaces, + ElemCo.Libcint5, + ElemCo.MoldenInterface, + ElemCo.MolproInterface, + ElemCo.MSystem + #) ElemCo.DfDump.dfdump(EC) + #) ElemCo.DFHF.dfuhf(EC) + #) ElemCo.CCDriver.ccdriver(EC,"λCCSD") + ) ElemCo.CCDriver.dfccdriver(EC,"SVD-DCSD") + +end +@time main() diff --git a/src/ElemCo.jl b/src/ElemCo.jl index 6fa5f29..0a65333 100644 --- a/src/ElemCo.jl +++ b/src/ElemCo.jl @@ -729,6 +729,7 @@ end @dfhf @cc dcsd @cc uccsd + @dfcc svd-dcsd end redirect_stdout(savestd) end diff --git a/src/cctools.jl b/src/cctools.jl index 40131de..74e8818 100644 --- a/src/cctools.jl +++ b/src/cctools.jl @@ -568,12 +568,12 @@ function save_or_start_file(EC::ECInfo, type, excitation_level, save=true) end """ - try2save_amps!(EC::ECInfo, excitation_level, amps...; type="T") + try2save_amps!(EC::ECInfo, ::Val{excitation_level}, amps...; type="T") Save amplitudes (type="T") or Lagrange multipliers (type="LM") to file `EC.options.cc.save[_lm]*"_excitation_level"`. """ -function try2save_amps!(EC::ECInfo, excitation_level, amps...; type="T") +function try2save_amps!(EC::ECInfo, ::Val{excitation_level}, amps...; type="T") where excitation_level mainfilename, descr = save_or_start_file(EC, type, excitation_level) if mainfilename != "" filename = mainfilename*"_$excitation_level" @@ -583,21 +583,21 @@ function try2save_amps!(EC::ECInfo, excitation_level, amps...; type="T") end """ - try2start_amps(EC::ECInfo, excitation_level; type="T") + try2start_amps(EC::ECInfo, ::Val{excitation_level}; type="T") Read amplitudes (type="T") or Lagrange multipliers (type="LM") from file `EC.options.cc.start[_lm]*"_excitation_level"`. """ -function try2start_amps(EC::ECInfo, excitation_level; type="T") +function try2start_amps(EC::ECInfo, ::Val{excitation_level}; type="T") where excitation_level mainfilename, descr = save_or_start_file(EC, type, excitation_level, false) if mainfilename != "" filename = mainfilename*"_$excitation_level" if file_exists(EC, filename) println("Read $descr from file $filename") - return load(EC, filename) + return load(EC, filename, Val(excitation_level*2), skip_error=true) end end - return [] + return Array{Float64,excitation_level*2}(undef, ntuple(i->0, Val(excitation_level*2))) end """ @@ -607,7 +607,7 @@ end to file `EC.options.cc.save[_lm]*"_1"`. """ function try2save_singles!(EC::ECInfo, singles...; type="T") - try2save_amps!(EC, 1, singles...; type) + try2save_amps!(EC, Val(1), singles...; type) end """ @@ -617,7 +617,7 @@ end to file `EC.options.cc.save[_lm]*"_2"`. """ function try2save_doubles!(EC::ECInfo, doubles...; type="T") - try2save_amps!(EC, 2, doubles...; type) + try2save_amps!(EC, Val(2), doubles...; type) end """ @@ -627,7 +627,7 @@ end from file `EC.options.cc.start[_lm]*"_1"`. """ function try2start_singles(EC::ECInfo; type="T") - return try2start_amps(EC, 1; type) + return try2start_amps(EC, Val(1); type) end """ @@ -637,7 +637,7 @@ end from file `EC.options.cc.start[_lm]*"_2"`. """ function try2start_doubles(EC::ECInfo; type="T") - return try2start_amps(EC, 2; type) + return try2start_amps(EC, Val(2); type) end """ diff --git a/src/dfcc.jl b/src/dfcc.jl index 2af5734..3023aa3 100644 --- a/src/dfcc.jl +++ b/src/dfcc.jl @@ -100,54 +100,58 @@ end Returns total energy, SS, OS and Openshell (0.0) contributions as `OutDict` with keys (`E`,`ESS`,`EOS`,`EO`). """ -function calc_deco_hylleraas(EC::ECInfo, T1, T2, R1, R2) - SP = EC.space - full_t2 = true - if ndims(T2) == 2 - full_t2 = false - elseif ndims(T2) != 4 - error("Wrong dimensionality of T2!") +function calc_deco_hylleraas(EC::ECInfo, T1, T2::Array{Float64,4}, R1, R2::Array{Float64,4}) + ovL = load3idx(EC, "d_ovL") + @tensoropt begin + int2[a,b,i,j] := R2[a,b,i,j] + ovL[i,a,L] * ovL[j,b,L] + ET2d = T2[a,b,i,j] * int2[a,b,i,j] + ET2ex = T2[a,b,j,i] * int2[a,b,i,j] end - if full_t2 - ovL = load3idx(EC, "d_ovL") - @tensoropt begin - int2[a,b,i,j] := R2[a,b,i,j] + ovL[i,a,L] * ovL[j,b,L] - ET2d = T2[a,b,i,j] * int2[a,b,i,j] - ET2ex = T2[a,b,j,i] * int2[a,b,i,j] - end - ET2SS = ET2d - ET2ex - ET2OS = ET2d - ET2 = ET2SS + ET2OS - ovL = nothing - else - ssvxx, osvxx = get_ssv_osvˣˣ(EC) - @tensoropt begin - ET2OS = T2[X,Y] * (osvxx[X,Y] + R2[X,Y]) - ET2SS = T2[Y,X] * (ssvxx[X,Y] + R2[X,Y]) - end - UvoX = load3idx(EC, "C_voX") - @tensoropt ET2SS -= T2[X,Y] * ((((R2[X',Y'] * UvoX[a,i,X']) * UvoX[b,j,Y']) * UvoX[a,j,X]) * UvoX[b,i,Y]) - UvoX = nothing - ET2 = ET2SS + ET2OS + ET2SS = ET2d - ET2ex + ET2OS = ET2d + ET2 = ET2SS + ET2OS + ovL = nothing + if length(T1) > 0 + ET1, ET1SS, ET1OS = calc_deco_hylleraas_singles(EC, T1, R1) + ET2 += ET1 + ET2SS += ET1SS + ET2OS += ET1OS end + return OutDict("E"=>ET2, "ESS"=>ET2SS, "EOS"=>ET2OS, "EO"=>0.0) +end +function calc_deco_hylleraas(EC::ECInfo, T1, T2::Matrix{Float64}, R1, R2::Matrix{Float64}) + ssvxx, osvxx = get_ssv_osvˣˣ(EC) + @tensoropt begin + ET2OS = T2[X,Y] * (osvxx[X,Y] + R2[X,Y]) + ET2SS = T2[Y,X] * (ssvxx[X,Y] + R2[X,Y]) + end + UvoX = load3idx(EC, "C_voX") + @tensoropt ET2SS -= T2[X,Y] * ((((R2[X',Y'] * UvoX[a,i,X']) * UvoX[b,j,Y']) * UvoX[a,j,X]) * UvoX[b,i,Y]) + UvoX = nothing + ET2 = ET2SS + ET2OS if length(T1) > 0 - dfockc_ov = load2idx(EC, "dfc_ov") - dfocke_ov = load2idx(EC, "dfe_ov") - @tensoropt begin - ET1d = T1[a,i] * dfockc_ov[i,a] - ET1ex = T1[a,i] * dfocke_ov[i,a] - end - ET1SS = ET1d - ET1ex - ET1OS = ET1d - ET1 = ET1SS + ET1OS - fov = load2idx(EC,"f_mm")[SP['o'],SP['v']] - @tensoropt ET1 += 2.0*((fov[i,a] + 2.0 * R1[a,i])*T1[a,i]) + ET1, ET1SS, ET1OS = calc_deco_hylleraas_singles(EC, T1, R1) ET2 += ET1 ET2SS += ET1SS ET2OS += ET1OS end return OutDict("E"=>ET2, "ESS"=>ET2SS, "EOS"=>ET2OS, "EO"=>0.0) end +function calc_deco_hylleraas_singles(EC::ECInfo, T1, R1) + SP = EC.space + dfockc_ov = load2idx(EC, "dfc_ov") + dfocke_ov = load2idx(EC, "dfe_ov") + @tensoropt begin + ET1d = T1[a,i] * dfockc_ov[i,a] + ET1ex = T1[a,i] * dfocke_ov[i,a] + end + ET1SS = ET1d - ET1ex + ET1OS = ET1d + ET1 = ET1SS + ET1OS + fov = load2idx(EC,"f_mm")[SP['o'],SP['v']] + @tensoropt ET1 += 2.0*((fov[i,a] + 2.0 * R1[a,i])*T1[a,i]) + return ET1, ET1SS, ET1OS +end """ calc_deco_doubles_energy(EC::ECInfo, T2) @@ -159,20 +163,17 @@ end Returns total energy, SS, OS and Openshell (0.0) contributions as `OutDict` with keys (`E`,`ESS`,`EOS`,`EO`). """ -function calc_deco_doubles_energy(EC::ECInfo, T2) - if ndims(T2) == 4 - return calc_df_doubles_energy(EC, T2) - elseif ndims(T2) == 2 - ssvxx, osvxx = get_ssv_osvˣˣ(EC) - @tensoropt begin - ET2OS = T2[X,Y] * osvxx[X,Y] - ET2SS = T2[Y,X] * ssvxx[X,Y] - end - ET2 = ET2SS + ET2OS - return OutDict("E"=>ET2, "ESS"=>ET2SS, "EOS"=>ET2OS, "EO"=>0.0) - else - error("Wrong dimensionality of T2: ", ndims(T2)) +function calc_deco_doubles_energy(EC::ECInfo, T2::Array{Float64,4}) + return calc_df_doubles_energy(EC, T2) +end +function calc_deco_doubles_energy(EC::ECInfo, T2::Array{Float64,2}) + ssvxx, osvxx = get_ssv_osvˣˣ(EC) + @tensoropt begin + ET2OS = T2[X,Y] * osvxx[X,Y] + ET2SS = T2[Y,X] * ssvxx[X,Y] end + ET2 = ET2SS + ET2OS + return OutDict("E"=>ET2, "ESS"=>ET2SS, "EOS"=>ET2OS, "EO"=>0.0) end """ @@ -481,7 +482,7 @@ function calc_doubles_decomposition_with_doubles(EC::ECInfo) # save!(EC, "T_XX", zeros(size(v_XX))) t1 = print_time(EC, t1, "starting guess T_{XY}", 2) end - return (E=0.0,) + return OutDict("E"=>0.0) end """ @@ -699,11 +700,11 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2) if length(T1) > 0 R1 = dfock[SP['v'],SP['o']] else - R1 = Float64[] + R1 = zero(T1) end - R2 = zeros(size(T2)) + R2 = zero(T2) if full_t2 - dR2 = zeros(size(dT2)) + dR2 = zero(dT2) else dR2 = R2 end @@ -912,19 +913,19 @@ end """ function calc_svd_dc(EC::ECInfo, method::ECMethod) t1 = time_ns() - print_info(method_name(method), additional_info(EC)) + methodname = method_name(method) + print_info(methodname, additional_info(EC)) if method.theory != "DC" error("Only DC methods are supported in SVD!") end - do_sing = (method.exclevel[1] == :full) # decomposition and starting guess fullEMP2 = calc_doubles_decomposition(EC) t1 = print_time(EC, t1, "doubles decomposition", 2) - if do_sing + if method.exclevel[1] == :full T1 = read_starting_guess4amplitudes(EC, Val(1)) else - T1 = Float64[] + T1 = zeros(0,0) end save_pseudodressed_3idx(EC) save_pseudo_dress_df_fock(EC) @@ -934,25 +935,34 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod) gen_vₓˣᴸ(EC) t1 = print_time(EC, t1, "intermediates", 2) - diis = Diis(EC) - - NormR1 = 0.0 - NormT1 = 0.0 - NormT2 = 0.0 - R1 = Float64[] - Eh = 0.0 - t0 = time_ns() if EC.options.cc.use_full_t2 T2 = load4idx(EC,"T_vvoo") + return svd_dc_iterations!(T1, T2, EC, methodname) else T2 = load2idx(EC,"T_XX") + Eh = svd_dc_iterations!(T1, T2, EC, methodname) + # ΔMP2 correction + push!(Eh, "E-correction"=>(fullEMP2["E"] - Eh["SVD-MP2"],"ΔMP2 correction")) + return Eh end +end + +function svd_dc_iterations!(T1, T2, EC::ECInfo, methodname) + t1 = time_ns() + diis = Diis(EC) + + NormR1 = 0.0 + NormT1 = 0.0 + NormT2 = 0.0 + R1 = zeros(size(T1)) + Eh = OutDict() # calc starting guess energy truncEMP2 = calc_deco_doubles_energy(EC, T2) t1 = print_time(EC, t1, "calc starting guess energy", 2) println("Starting guess energy: ", truncEMP2["E"]) println() converged = false + t0 = time_ns() println("Iter SqNorm Energy DE Res Time") for it in 1:EC.options.cc.maxit t1 = time_ns() @@ -964,18 +974,18 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod) t1 = print_time(EC,t1,"calc hylleraas",2) NormT2 = calc_deco_doubles_norm(T2) NormR2 = calc_deco_doubles_norm(R2) - if do_sing + if length(T1) > 0 NormT1 = calc_singles_norm(T1) NormR1 = calc_singles_norm(R1) T1 += update_singles(EC, R1) end T2 += update_deco_doubles(EC, R2) t1 = print_time(EC,t1,"update amplitudes",2) - perform!(diis, [T1,T2], [R1,R2]) + perform!(diis, (T1,T2), (R1,R2)) t1 = print_time(EC,t1,"DIIS",2) En2 = calc_deco_doubles_energy(EC, T2) En = En2["E"] - if do_sing + if length(T1) > 0 En1 = calc_singles_energy_using_dfock(EC, T1) En += En1["E"] end @@ -996,10 +1006,7 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod) println() output_norms(["T1"=>sqrt(NormT1), "T2"=>sqrt(NormT2)]) println() - if !EC.options.cc.use_full_t2 - # ΔMP2 correction - push!(Eh, "E-correction"=>(fullEMP2["E"] - truncEMP2["E"],"ΔMP2 correction")) - end + Eh["SVD-MP2"] = truncEMP2["E"] return Eh end diff --git a/src/dftools.jl b/src/dftools.jl index 3bbd7f0..b8baf6b 100644 --- a/src/dftools.jl +++ b/src/dftools.jl @@ -140,7 +140,7 @@ function generate_DF_integrals(EC::ECInfo, cMO::SpinMatrix) save!(EC, "e_m", eps) save!(EC, "e_M", eps) occ = EC.space['o'] - hsmall = cMO[1]' * load(EC,"h_AA") * cMO[1] + hsmall = cMO[1]' * load2idx(EC,"h_AA") * cMO[1] EHF = sum(eps[occ]) + sum(diag(hsmall)[occ]) + nuclear_repulsion(EC.system) # calculate 3-index integrals generate_3idx_integrals(EC, cMO, "mpfit") diff --git a/src/myio.jl b/src/myio.jl index 8181a06..756a353 100644 --- a/src/myio.jl +++ b/src/myio.jl @@ -60,18 +60,24 @@ function miosave(fname::String,arrs::AbstractArray{T}...) where T end """ - mioload(fname::String, ::Val{N}, T::Type=Float64) where {N} + mioload(fname::String, ::Val{N}, T::Type=Float64; skip_error=false) where {N} Type-stable load arrays from a file `fname`. Return an array of arrays. All arrays have the same type `T` and have `N` dimensions. For `N = 1`, return vectors even if the original array was a multi-dimensional array. + If `skip_error` is set to true, the function will not throw an error if + the type of the data/number of dimensions in the file does not match `T`/`N` + and an array with one empty Array{T,N} will be returned. """ -function mioload(fname::String, ::Val{N}, T::Type=Float64) where {N} +function mioload(fname::String, ::Val{N}, T::Type=Float64; skip_error=false) where {N} io = open(fname) # type of numbers itype = read(io, Int) if itype > length(Types) + if skip_error + return Array{T,N}[Array{T,N}(undef, ntuple(i->0, Val(N)))] + end error("Inconsistency in reading type of data!") end @assert T == Types[itype] "Inconsistency in reading type of data!" @@ -88,7 +94,12 @@ function mioload(fname::String, ::Val{N}, T::Type=Float64) where {N} end append!(dims, len) else - @assert N == ndim "Inconsistency in reading dimensions of data! Expected $N, got $ndim." + if ndim != N + if skip_error + return Array{T,N}[Array{T,N}(undef, ntuple(i->0, Val(N)))] + end + error("Inconsistency in reading dimensions of data! Expected $N, got $ndim.") + end for idim in 1:ndim append!(dims, read(io, Int)) end diff --git a/src/tensortools.jl b/src/tensortools.jl index 33efefa..a89c779 100644 --- a/src/tensortools.jl +++ b/src/tensortools.jl @@ -38,37 +38,39 @@ function load(EC::ECInfo, fname::String) end """ - load(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64 ) where {N} + load(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64; skip_error=false) where {N} Type-stable load array from file `fname` in EC.scr directory. The type `T` and number of dimensions `N` are given explicitly. + If `skip_error` is true, return empty `Array{T,N}` if the dimension/type is wrong. """ -function load(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64) where {N} - return mioload(joinpath(EC.scr, fname*EC.ext), Val(N), T)[1] +function load(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64; skip_error=false) where {N} + return mioload(joinpath(EC.scr, fname*EC.ext), Val(N), T; skip_error)[1] end """ - load_all(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64 ) where {N} + load_all(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64; skip_error=false) where {N} Type-stable load arrays from file `fname` in EC.scr directory. The type `T` and number of dimensions `N` are given explicitly (have to be the same for all arrays). Return an array of arrays. + If `skip_error` is true, return empty `Array{T,N}[Array{T,N}()]` if the dimension/type is wrong. """ -function load_all(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64) where {N} - return mioload(joinpath(EC.scr, fname*EC.ext), Val(N), T) +function load_all(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64; skip_error=false) where {N} + return mioload(joinpath(EC.scr, fname*EC.ext), Val(N), T; skip_error) end for N in 1:6 loadN = Symbol("load$(N)idx") loadNall = Symbol("load$(N)idx_all") @eval begin - function $loadN(EC::ECInfo, fname::String, T::Type=Float64) - return load(EC, fname, Val($N), T) + function $loadN(EC::ECInfo, fname::String, T::Type=Float64; skip_error=false) + return load(EC, fname, Val($N), T; skip_error) end - function $loadNall(EC::ECInfo, fname::String, T::Type=Float64) - return load_all(EC, fname, Val($N), T) + function $loadNall(EC::ECInfo, fname::String, T::Type=Float64; skip_error=false) + return load_all(EC, fname, Val($N), T; skip_error) end end end diff --git a/src/utils.jl b/src/utils.jl index f0c7bb8..7740e8e 100644 --- a/src/utils.jl +++ b/src/utils.jl @@ -63,7 +63,7 @@ const OutDict = ODDict{String, Float64} for N in 1:6 NOTHINGN = Symbol("NOTHING$(N)idx") @eval begin - const $NOTHINGN = Array{Float64,$N}(undef, ntuple(i->0, $N)) + const $NOTHINGN = Array{Float64,$N}(undef, ntuple(i->0, Val($N))) end end From 7ae02caf42b09bea96ca7a564e3ece7bb54e9caf Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Fri, 5 Jul 2024 15:46:46 +0200 Subject: [PATCH 40/44] Move source files to folders --- src/ElemCo.jl | 64 +++++++++++++++--------------- src/{ => cc}/cc.jl | 8 ++-- src/{ => cc}/cc_lagrange.jl | 0 src/{ => cc}/cc_tests.jl | 0 src/{ => cc}/cc_triples.jl | 0 src/{ => cc}/ccdriver.jl | 0 src/{ => cc}/cctools.jl | 0 src/{ => cc}/dfcc.jl | 0 src/{ => dmrg}/dmrg.jl | 0 src/{ => infos}/abstractEC.jl | 0 src/{ => infos}/ecinfos.jl | 0 src/{ => infos}/ecmethods.jl | 0 src/{ => infos}/options.jl | 0 src/{ => integrals}/decomptools.jl | 0 src/{ => integrals}/dfdump.jl | 0 src/{ => integrals}/dftools.jl | 0 src/{ => integrals}/dump.jl | 0 src/{ => integrals}/dumptools.jl | 0 src/{ => scf}/bohf.jl | 0 src/{ => scf}/dfhf.jl | 0 src/{ => scf}/dfmcscf.jl | 0 src/{ => scf}/fockfactory.jl | 0 src/{ => scf}/orbtools.jl | 0 src/{ => solvers}/diis.jl | 0 src/{ => system}/wavefunctions.jl | 0 src/{ => tools}/constants.jl | 0 src/{ => tools}/descdict.jl | 0 src/{ => tools}/logo.jl | 0 src/{ => tools}/mnpy.jl | 0 src/{ => tools}/myio.jl | 0 src/{ => tools}/outputs.jl | 0 src/{ => tools}/qmtensors.jl | 0 src/{ => tools}/spinmatrix.jl | 0 src/{ => tools}/tensortools.jl | 0 src/{ => tools}/utensors.jl | 0 src/{ => tools}/utils.jl | 0 test/ccsdt.jl | 6 +-- test/h2o_udcsd_prop.jl | 8 ++-- 38 files changed, 43 insertions(+), 43 deletions(-) rename src/{ => cc}/cc.jl (99%) rename src/{ => cc}/cc_lagrange.jl (100%) rename src/{ => cc}/cc_tests.jl (100%) rename src/{ => cc}/cc_triples.jl (100%) rename src/{ => cc}/ccdriver.jl (100%) rename src/{ => cc}/cctools.jl (100%) rename src/{ => cc}/dfcc.jl (100%) rename src/{ => dmrg}/dmrg.jl (100%) rename src/{ => infos}/abstractEC.jl (100%) rename src/{ => infos}/ecinfos.jl (100%) rename src/{ => infos}/ecmethods.jl (100%) rename src/{ => infos}/options.jl (100%) rename src/{ => integrals}/decomptools.jl (100%) rename src/{ => integrals}/dfdump.jl (100%) rename src/{ => integrals}/dftools.jl (100%) rename src/{ => integrals}/dump.jl (100%) rename src/{ => integrals}/dumptools.jl (100%) rename src/{ => scf}/bohf.jl (100%) rename src/{ => scf}/dfhf.jl (100%) rename src/{ => scf}/dfmcscf.jl (100%) rename src/{ => scf}/fockfactory.jl (100%) rename src/{ => scf}/orbtools.jl (100%) rename src/{ => solvers}/diis.jl (100%) rename src/{ => system}/wavefunctions.jl (100%) rename src/{ => tools}/constants.jl (100%) rename src/{ => tools}/descdict.jl (100%) rename src/{ => tools}/logo.jl (100%) rename src/{ => tools}/mnpy.jl (100%) rename src/{ => tools}/myio.jl (100%) rename src/{ => tools}/outputs.jl (100%) rename src/{ => tools}/qmtensors.jl (100%) rename src/{ => tools}/spinmatrix.jl (100%) rename src/{ => tools}/tensortools.jl (100%) rename src/{ => tools}/utensors.jl (100%) rename src/{ => tools}/utils.jl (100%) diff --git a/src/ElemCo.jl b/src/ElemCo.jl index 0a65333..98cd3b5 100644 --- a/src/ElemCo.jl +++ b/src/ElemCo.jl @@ -5,43 +5,43 @@ """ module ElemCo -include("abstractEC.jl") -include("descdict.jl") -include("outputs.jl") -include("utils.jl") -include("constants.jl") -include("myio.jl") -include("mnpy.jl") -include("qmtensors.jl") -include("dump.jl") +include("infos/abstractEC.jl") +include("tools/descdict.jl") +include("tools/outputs.jl") +include("tools/utils.jl") +include("tools/constants.jl") +include("tools/myio.jl") +include("tools/mnpy.jl") +include("tools/qmtensors.jl") +include("integrals/dump.jl") include("system/elements.jl") include("system/msystem.jl") include("system/basisset.jl") include("system/integrals.jl") -include("wavefunctions.jl") - -include("ecinfos.jl") -include("ecmethods.jl") -include("tensortools.jl") -include("diis.jl") -include("orbtools.jl") -include("fockfactory.jl") -include("dumptools.jl") -include("dftools.jl") -include("decomptools.jl") -include("cctools.jl") -include("dfcc.jl") -include("cc.jl") -include("dmrg.jl") -include("ccdriver.jl") - -include("bohf.jl") - -include("dfhf.jl") -include("dfdump.jl") - -include("dfmcscf.jl") +include("system/wavefunctions.jl") + +include("infos/ecinfos.jl") +include("infos/ecmethods.jl") +include("tools/tensortools.jl") +include("solvers/diis.jl") +include("scf/orbtools.jl") +include("scf/fockfactory.jl") +include("integrals/dumptools.jl") +include("integrals/dftools.jl") +include("integrals/decomptools.jl") +include("cc/cctools.jl") +include("cc/dfcc.jl") +include("cc/cc.jl") +include("dmrg/dmrg.jl") +include("cc/ccdriver.jl") + +include("scf/bohf.jl") + +include("scf/dfhf.jl") +include("integrals/dfdump.jl") + +include("scf/dfmcscf.jl") include("interfaces/molpro.jl") include("interfaces/molden.jl") diff --git a/src/cc.jl b/src/cc/cc.jl similarity index 99% rename from src/cc.jl rename to src/cc/cc.jl index 362a5e9..fbb230a 100644 --- a/src/cc.jl +++ b/src/cc/cc.jl @@ -81,10 +81,10 @@ include("cc_lagrange.jl") include("cc_tests.jl") -include("algo/ccsdt_singles.jl") -include("algo/ccsdt_doubles.jl") -include("algo/ccsdt_triples.jl") -include("algo/dcccsdt_triples.jl") +include("../algo/ccsdt_singles.jl") +include("../algo/ccsdt_doubles.jl") +include("../algo/ccsdt_triples.jl") +include("../algo/dcccsdt_triples.jl") """ calc_singles_energy(EC::ECInfo, T1; fock_only=false) diff --git a/src/cc_lagrange.jl b/src/cc/cc_lagrange.jl similarity index 100% rename from src/cc_lagrange.jl rename to src/cc/cc_lagrange.jl diff --git a/src/cc_tests.jl b/src/cc/cc_tests.jl similarity index 100% rename from src/cc_tests.jl rename to src/cc/cc_tests.jl diff --git a/src/cc_triples.jl b/src/cc/cc_triples.jl similarity index 100% rename from src/cc_triples.jl rename to src/cc/cc_triples.jl diff --git a/src/ccdriver.jl b/src/cc/ccdriver.jl similarity index 100% rename from src/ccdriver.jl rename to src/cc/ccdriver.jl diff --git a/src/cctools.jl b/src/cc/cctools.jl similarity index 100% rename from src/cctools.jl rename to src/cc/cctools.jl diff --git a/src/dfcc.jl b/src/cc/dfcc.jl similarity index 100% rename from src/dfcc.jl rename to src/cc/dfcc.jl diff --git a/src/dmrg.jl b/src/dmrg/dmrg.jl similarity index 100% rename from src/dmrg.jl rename to src/dmrg/dmrg.jl diff --git a/src/abstractEC.jl b/src/infos/abstractEC.jl similarity index 100% rename from src/abstractEC.jl rename to src/infos/abstractEC.jl diff --git a/src/ecinfos.jl b/src/infos/ecinfos.jl similarity index 100% rename from src/ecinfos.jl rename to src/infos/ecinfos.jl diff --git a/src/ecmethods.jl b/src/infos/ecmethods.jl similarity index 100% rename from src/ecmethods.jl rename to src/infos/ecmethods.jl diff --git a/src/options.jl b/src/infos/options.jl similarity index 100% rename from src/options.jl rename to src/infos/options.jl diff --git a/src/decomptools.jl b/src/integrals/decomptools.jl similarity index 100% rename from src/decomptools.jl rename to src/integrals/decomptools.jl diff --git a/src/dfdump.jl b/src/integrals/dfdump.jl similarity index 100% rename from src/dfdump.jl rename to src/integrals/dfdump.jl diff --git a/src/dftools.jl b/src/integrals/dftools.jl similarity index 100% rename from src/dftools.jl rename to src/integrals/dftools.jl diff --git a/src/dump.jl b/src/integrals/dump.jl similarity index 100% rename from src/dump.jl rename to src/integrals/dump.jl diff --git a/src/dumptools.jl b/src/integrals/dumptools.jl similarity index 100% rename from src/dumptools.jl rename to src/integrals/dumptools.jl diff --git a/src/bohf.jl b/src/scf/bohf.jl similarity index 100% rename from src/bohf.jl rename to src/scf/bohf.jl diff --git a/src/dfhf.jl b/src/scf/dfhf.jl similarity index 100% rename from src/dfhf.jl rename to src/scf/dfhf.jl diff --git a/src/dfmcscf.jl b/src/scf/dfmcscf.jl similarity index 100% rename from src/dfmcscf.jl rename to src/scf/dfmcscf.jl diff --git a/src/fockfactory.jl b/src/scf/fockfactory.jl similarity index 100% rename from src/fockfactory.jl rename to src/scf/fockfactory.jl diff --git a/src/orbtools.jl b/src/scf/orbtools.jl similarity index 100% rename from src/orbtools.jl rename to src/scf/orbtools.jl diff --git a/src/diis.jl b/src/solvers/diis.jl similarity index 100% rename from src/diis.jl rename to src/solvers/diis.jl diff --git a/src/wavefunctions.jl b/src/system/wavefunctions.jl similarity index 100% rename from src/wavefunctions.jl rename to src/system/wavefunctions.jl diff --git a/src/constants.jl b/src/tools/constants.jl similarity index 100% rename from src/constants.jl rename to src/tools/constants.jl diff --git a/src/descdict.jl b/src/tools/descdict.jl similarity index 100% rename from src/descdict.jl rename to src/tools/descdict.jl diff --git a/src/logo.jl b/src/tools/logo.jl similarity index 100% rename from src/logo.jl rename to src/tools/logo.jl diff --git a/src/mnpy.jl b/src/tools/mnpy.jl similarity index 100% rename from src/mnpy.jl rename to src/tools/mnpy.jl diff --git a/src/myio.jl b/src/tools/myio.jl similarity index 100% rename from src/myio.jl rename to src/tools/myio.jl diff --git a/src/outputs.jl b/src/tools/outputs.jl similarity index 100% rename from src/outputs.jl rename to src/tools/outputs.jl diff --git a/src/qmtensors.jl b/src/tools/qmtensors.jl similarity index 100% rename from src/qmtensors.jl rename to src/tools/qmtensors.jl diff --git a/src/spinmatrix.jl b/src/tools/spinmatrix.jl similarity index 100% rename from src/spinmatrix.jl rename to src/tools/spinmatrix.jl diff --git a/src/tensortools.jl b/src/tools/tensortools.jl similarity index 100% rename from src/tensortools.jl rename to src/tools/tensortools.jl diff --git a/src/utensors.jl b/src/tools/utensors.jl similarity index 100% rename from src/utensors.jl rename to src/tools/utensors.jl diff --git a/src/utils.jl b/src/tools/utils.jl similarity index 100% rename from src/utils.jl rename to src/tools/utils.jl diff --git a/test/ccsdt.jl b/test/ccsdt.jl index 5e1745b..518c930 100644 --- a/test/ccsdt.jl +++ b/test/ccsdt.jl @@ -4,13 +4,13 @@ epsilon = 1.e-6 ECCSDT_test = -0.214407285207 EDCCCSDT_test = -0.214479790853 -fcidump = joinpath(@__DIR__,"H2O.FCIDUMP") +fcidump = joinpath(@__DIR__,"files","H2O.FCIDUMP") @set cc use_kext = false calc_d_vvvv = true calc_d_vvvo = true calc_d_vovv = true calc_d_vvoo = true energies = @cc ccsdt -@test abs(last(energies)-energies.HF-ECCSDT_test) < epsilon +@test abs(last_energy(energies)-energies["HF"]-ECCSDT_test) < epsilon energies = @cc dc-ccsdt -@test abs(last(energies)-energies.HF-EDCCCSDT_test) < epsilon +@test abs(last_energy(energies)-energies["HF"]-EDCCCSDT_test) < epsilon end diff --git a/test/h2o_udcsd_prop.jl b/test/h2o_udcsd_prop.jl index 2672d1d..d160a39 100644 --- a/test/h2o_udcsd_prop.jl +++ b/test/h2o_udcsd_prop.jl @@ -20,10 +20,10 @@ let @dfuhf @rotate_orbs 6 7 90 @cc λudcsd occa="-4+6" occb="-3" - U1a, U1b = @loadfile("cc_multipliers_singles") - U2a, U2b, U2ab = @loadfile("cc_multipliers_doubles") - T1a, T1b = @loadfile("cc_amplitudes_singles") - T2a, T2b, T2ab = @loadfile("cc_amplitudes_doubles") + U1a, U1b = @loadfile("cc_multipliers_1") + U2a, U2b, U2ab = @loadfile("cc_multipliers_2") + T1a, T1b = @loadfile("cc_amplitudes_1") + T2a, T2b, T2ab = @loadfile("cc_amplitudes_2") D1a, dD1a = ElemCo.calc_1RDM(EC, U1a, U1b, U2a, U2ab, T1a, T2a, T2ab, :α) D1b, dD1b = ElemCo.calc_1RDM(EC, U1b, U1a, U2b, U2ab, T1b, T2b, T2ab, :β) end From 9c8d2863364fe3b29329c71307308632d74472ba Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Mon, 8 Jul 2024 12:13:13 +0200 Subject: [PATCH 41/44] Allow custom-dot-product functions in diis --- profile/jet.jl | 10 +-- src/cc/cc.jl | 59 ++++++++++----- src/cc/cctools.jl | 173 +++++++++++++++++++++++++++++++++++++++++++- src/solvers/diis.jl | 61 +++++++++++++--- test/ccsdt.jl | 4 +- test/h2o_triplet.jl | 8 +- 6 files changed, 271 insertions(+), 44 deletions(-) diff --git a/profile/jet.jl b/profile/jet.jl index f1e2d90..eeb4b88 100644 --- a/profile/jet.jl +++ b/profile/jet.jl @@ -10,8 +10,8 @@ basis="vdz" @time @ECinit @time @dfhf -#@time @cc dcsd -@time @dfcc svd-dcsd +@time @cc dcsd +#@time @dfcc svd-dcsd @report_opt target_modules=(@__MODULE__, ElemCo, @@ -50,9 +50,9 @@ basis="vdz" ElemCo.MolproInterface, ElemCo.MSystem #) ElemCo.DfDump.dfdump(EC) - #) ElemCo.DFHF.dfuhf(EC) - #) ElemCo.CCDriver.ccdriver(EC,"λCCSD") - ) ElemCo.CCDriver.dfccdriver(EC,"SVD-DCSD") + #) ElemCo.DFHF.dfhf(EC) + ) ElemCo.CCDriver.ccdriver(EC,"λCCSD") + #) ElemCo.CCDriver.dfccdriver(EC,"SVD-DCSD") end @time main() diff --git a/src/cc/cc.jl b/src/cc/cc.jl index fbb230a..5436621 100644 --- a/src/cc/cc.jl +++ b/src/cc/cc.jl @@ -1823,20 +1823,25 @@ function calc_M2b(occcore,virtuals,T1a,T1b,T2a,T2ab,activeorbs) if length(T1a) > 0 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] - + T1a_ai = T1a[virtualsb,occcoreb] + T1b_ai = T1b[virtualsa,occcorea] + @tensoropt TT1a[a,i] := T1a_ai[a,i] - T1b_ai[a,i] + @tensoropt TT1b[a,i] := T1b_ai[a,i] - T1a_ai[a,i] + T2ab_i = T2ab[morbb,norba,occcoreb,morba] + @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab_i[i] * TT1b[a,j] + @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += T2ab_i[i] * TT1b[a,j] + @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += T2ab_i[i] * TT1b[a,j] + @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= T2ab_i[i] * TT1b[a,j] + T2ab_ai = T2ab[virtualsb,norba,occcoreb,morba] + @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= T2ab_ai[a,i] * T1a[morbb,occcoreb][j] + @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,j,i] += T2ab_ai[a,i] * T1a[morbb,occcoreb][j] + @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += T2ab_ai[a,i] * T1a[morbb,occcoreb][j] + @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,j,i] -= T2ab_ai[a,i] * T1a[morbb,occcoreb][j] + T2a_aij = T2a[morbb,virtualsb,occcoreb,occcoreb] + @tensoropt M2[norba,virtualsa,occcorea,occcorea][a,i,j] -= internalT1b * T2a_aij[a,i,j] + @tensoropt M2[virtualsa,norba,occcorea,occcorea][a,i,j] += internalT1b * T2a_aij[a,i,j] + T2a_aij = nothing + #TODO remove permutedims @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] @@ -2018,14 +2023,18 @@ function calc_cc(EC::ECInfo, method::ECMethod) T2a = read_starting_guess4amplitudes(EC, Val(2), :α, :α) T2b = read_starting_guess4amplitudes(EC, Val(2), :β, :β) T2ab = read_starting_guess4amplitudes(EC, Val(2), :α, :β) + # custom functions for dot products in diis + dots1 = (calc_u_singles_dot, calc_u_singles_dot) + dots2 = (calc_samespin_doubles_dot, calc_samespin_doubles_dot, calc_ab_doubles_dot) if method.exclevel[3] != :full - Eh = cc_iterations!((T1a,T1b), (T2a,T2b,T2ab), (), EC, method) + Eh = cc_iterations!((T1a,T1b), (T2a,T2b,T2ab), (), EC, method, (dots1..., dots2...)) else T3aaa = read_starting_guess4amplitudes(EC, Val(3), :α, :α, :α) T3bbb = read_starting_guess4amplitudes(EC, Val(3), :β, :β, :β) T3aab = read_starting_guess4amplitudes(EC, Val(3), :α, :α, :β) T3abb = read_starting_guess4amplitudes(EC, Val(3), :α, :β, :β) - Eh = cc_iterations!((T1a,T1b), (T2a,T2b,T2ab), (T3aaa,T3bbb,T3aab,T3abb), EC, method) + dots3 = (calc_samespin_triples_dot, calc_samespin_triples_dot, calc_mixedspin_triples_dot, calc_mixedspin_triples_dot) + Eh = cc_iterations!((T1a,T1b), (T2a,T2b,T2ab), (T3aaa,T3bbb,T3aab,T3abb), EC, method, (dots1..., dots2..., dots3)) end else if method.exclevel[1] == :full @@ -2037,11 +2046,15 @@ function calc_cc(EC::ECInfo, method::ECMethod) error("No doubles is not implemented") end T2 = read_starting_guess4amplitudes(EC, Val(2)) + # custom functions for dot products in diis + dots1 = (calc_cs_singles_dot,) + dots2 = (calc_cs_doubles_dot,) if method.exclevel[3] != :full - Eh = cc_iterations!((T1,), (T2,), (), EC, method) + Eh = cc_iterations!((T1,), (T2,), (), EC, method, (dots1..., dots2...)) else T3 = read_starting_guess4amplitudes(EC, Val(3)) - Eh = cc_iterations!((T1,), (T2,), (T3,), EC, method) + dots3 = (calc_cs_triples_dot,) + Eh = cc_iterations!((T1,), (T2,), (T3,), EC, method, (dots1..., dots2..., dots3...)) end end @@ -2054,7 +2067,7 @@ function calc_cc(EC::ECInfo, method::ECMethod) return Eh end -function cc_iterations!(Amps1, Amps2, Amps3, EC::ECInfo, method::ECMethod) +function cc_iterations!(Amps1, Amps2, Amps3, EC::ECInfo, method::ECMethod, dots=()) t0 = time_ns() dc = (method.theory[1:2] == "DC") tworef = has_prefix(method, "2D") @@ -2092,6 +2105,9 @@ function cc_iterations!(Amps1, Amps2, Amps3, EC::ECInfo, method::ECMethod) # at the moment we don't project the triples spin_project!(EC, Res1..., Res2...) end + if length(Amps3) == 1 + clean_cs_triples!(Res3...) + end t1 = print_time(EC, t1, "residual", 2) NormT2 = calc_doubles_norm(Amps2...) NormR2 = calc_doubles_norm(Res2...) @@ -2108,6 +2124,9 @@ function cc_iterations!(Amps1, Amps2, Amps3, EC::ECInfo, method::ECMethod) NormT3 = calc_triples_norm(Amps3...) NormR3 = calc_triples_norm(Res3...) update_triples!(EC, Amps3..., Res3...) + if length(Amps3) == 1 + clean_cs_triples!(Amps3...) + end end if do_sing NormT1 = calc_singles_norm(Amps1...) @@ -2126,7 +2145,7 @@ function cc_iterations!(Amps1, Amps2, Amps3, EC::ECInfo, method::ECMethod) # at the moment we don't project the triples spin_project!(EC, Amps1..., Amps2...) end - perform!(diis, Amps, Res) + perform!(diis, Amps, Res, dots) save_current_doubles(EC, Amps2...) En2 = calc_doubles_energy(EC, Amps2...) En = En2["E"] diff --git a/src/cc/cctools.jl b/src/cc/cctools.jl index 74e8818..2eb2291 100644 --- a/src/cc/cctools.jl +++ b/src/cc/cctools.jl @@ -21,6 +21,10 @@ 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 +export clean_cs_triples! +export calc_cs_singles_dot, calc_u_singles_dot +export calc_cs_doubles_dot, calc_samespin_doubles_dot, calc_ab_doubles_dot +export calc_cs_triples_dot, calc_samespin_triples_dot, calc_mixedspin_triples_dot """ calc_fock_matrix(EC::ECInfo, closed_shell) @@ -439,6 +443,30 @@ function calc_contra_singles_norm(T1a, T1b) return calc_singles_norm(T1a, T1b) end +""" + calc_cs_singles_dot(T1, T1_) + + Calculate dot product of closed-shell singles amplitudes. +""" +function calc_cs_singles_dot(T1::Matrix{Float64}, T1_::Matrix{Float64}) + @tensor DotT1 = 2.0*T1[a,i]*T1_[a,i] + return DotT1::Float64 +end +calc_cs_singles_dot(T1, T1_) = error("calc_cs_singles_dot: T1 and T1_ must be matrices!") + +""" + calc_u_singles_dot(T1, T1_) + + Calculate dot of unrestricted singles amplitudes. +""" +function calc_u_singles_dot(T1::Matrix{Float64}, T1_::Matrix{Float64}) + @tensor begin + DotT1 = T1[a,i]*T1_[a,i] + end + return DotT1::Float64 +end +calc_u_singles_dot(T1, T1_) = error("calc_u_singles_dot: T1 and T1_ must be matrices!") + """ calc_doubles_norm(T2) @@ -473,6 +501,43 @@ function calc_doubles_norm(T2a, T2b, T2ab) return NormT2 end +""" + calc_cs_doubles_dot(T2, T2_) + + Calculate dot of closed-shell doubles amplitudes. +""" +function calc_cs_doubles_dot(T2::Array{Float64,4}, T2_::Array{Float64,4}) + @tensoropt DotT2 = (2.0*T2[a,b,i,j] - T2[b,a,i,j])*T2_[a,b,i,j] + return DotT2::Float64 +end +calc_cs_doubles_dot(T2, T2_) = error("calc_cs_doubles_dot: T2 and T2_ must be 4D arrays!") + +""" + calc_samespin_doubles_dot(T2, T2_) + + Calculate dot of unrestricted same-spin doubles amplitudes. +""" +function calc_samespin_doubles_dot(T2::Array{Float64,4}, T2_::Array{Float64,4}) + @tensoropt begin + DotT2 = 0.25*(T2[a,b,i,j]*T2_[a,b,i,j]) + end + return DotT2::Float64 +end +calc_samespin_doubles_dot(T2, T2_) = error("calc_samespin_doubles_dot: T2 and T2_ must be 4D arrays!") + +""" + calc_ab_doubles_dot(T2, T2_) + + Calculate dot of unrestricted αβ doubles amplitudes. +""" +function calc_ab_doubles_dot(T2::Array{Float64,4}, T2_::Array{Float64,4}) + @tensoropt begin + DotT2 = T2[a,b,i,j]*T2_[a,b,i,j] + end + return DotT2::Float64 +end +calc_ab_doubles_dot(T2, T2_) = error("calc_ab_doubles_dot: T2 and T2_ must be 4D arrays!") + """ calc_triples_norm(T3aaa, T3bbb, T3abb, T3aab) @@ -480,8 +545,8 @@ end """ function calc_triples_norm(T3aaa, T3bbb, T3abb, T3aab) @tensoropt begin - NormT3 = 0.125*(T3aaa[a,b,c,i,j,k]*T3aaa[a,b,c,i,j,k]) - NormT3 += 0.125*(T3bbb[a,b,c,i,j,k]*T3bbb[a,b,c,i,j,k]) + NormT3 = (1/36)*(T3aaa[a,b,c,i,j,k]*T3aaa[a,b,c,i,j,k]) + NormT3 += (1/36)*(T3bbb[a,b,c,i,j,k]*T3bbb[a,b,c,i,j,k]) NormT3 += 0.25*(T3abb[a,b,c,i,j,k]*T3abb[a,b,c,i,j,k]) NormT3 += 0.25*(T3aab[a,b,c,i,j,k]*T3aab[a,b,c,i,j,k]) end @@ -494,12 +559,112 @@ end Calculate squared norm of triples amplitudes. """ function calc_triples_norm(T3) - @tensoropt begin - NormT3 = 0.125*(T3[a,b,c,i,j,k]*T3[a,b,c,i,j,k]) + NormT3 = 0.0 + nocc = size(T3, 6) + 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 + T3_ijk = @view T3[:,:,:,i,j,k] + @tensoropt begin + NormT3_ = 4*(T3_ijk[a,b,c]*T3_ijk[a,b,c]) + NormT3_ -= 2*(T3_ijk[a,b,c]*T3_ijk[a,c,b]) + NormT3_ -= 2*(T3_ijk[a,b,c]*T3_ijk[c,b,a]) + NormT3_ -= 2*(T3_ijk[a,b,c]*T3_ijk[b,a,c]) + NormT3_ += (T3_ijk[a,b,c]*T3_ijk[c,a,b]) + NormT3_ += (T3_ijk[a,b,c]*T3_ijk[b,c,a]) + end + NormT3 += fac*NormT3_ + end + end end return NormT3 end +""" + calc_cs_triples_dot(T3, T3_) + + Calculate dot of closed-shell triples amplitudes. +""" +function calc_cs_triples_dot(T3::Array{Float64,6}, T3_::Array{Float64,6}) + DotT3 = 0.0 + nocc = size(T3, 6) + 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 + T3_ijk = @view T3[:,:,:,i,j,k] + T3_ijk_ = @view T3_[:,:,:,i,j,k] + @tensoropt begin + DotT3_ = 4*(T3_ijk[a,b,c]*T3_ijk_[a,b,c]) + DotT3_ -= 2*(T3_ijk[a,b,c]*T3_ijk_[a,c,b]) + DotT3_ -= 2*(T3_ijk[a,b,c]*T3_ijk_[c,b,a]) + DotT3_ -= 2*(T3_ijk[a,b,c]*T3_ijk_[b,a,c]) + DotT3_ += (T3_ijk[a,b,c]*T3_ijk_[c,a,b]) + DotT3_ += (T3_ijk[a,b,c]*T3_ijk_[b,c,a]) + end + DotT3 += fac*DotT3_ + end + end + end + return DotT3::Float64 +end +calc_cs_triples_dot(T3, T3_) = error("calc_cs_triples_dot not implemented for this type of T3") + +""" + calc_samespin_triples_dot(T3, T3_) + + Calculate dot of unrestricted same-spin triples amplitudes. +""" +function calc_samespin_triples_dot(T3::Array{Float64,6}, T3_::Array{Float64,6}) + @tensoropt begin + DotT3 = (1/36)*(T3[a,b,c,i,j,k]*T3_[a,b,c,i,j,k]) + end + return DotT3::Float64 +end +calc_samespin_triples_dot(T3, T3_) = error("calc_samespin_triples_dot not implemented for this type of T3") + +""" + calc_mixedspin_triples_dot(T3, T3_) + + Calculate dot of unrestricted mixed-spin triples amplitudes. +""" +function calc_mixedspin_triples_dot(T3::Array{Float64,6}, T3_::Array{Float64,6}) + @tensoropt begin + DotT3 = 0.25*(T3[a,b,c,i,j,k]*T3_[a,b,c,i,j,k]) + end + return DotT3::Float64 +end +calc_mixedspin_triples_dot(T3, T3_) = error("calc_mixedspin_triples_dot not implemented for this type of T3") + +""" + clean_cs_triples!(T3) + + Clean closed-shell triples amplitudes by setting ``T^{iii}_{abc} = T^{ijk}_{aaa} = 0``. +""" +function clean_cs_triples!(T3) + nocc = size(T3, 6) + diagindx = [CartesianIndex(i,i,i) for i in 1:nocc] + T3[:,:,:,diagindx] .= 0.0 + nvirt = size(T3, 3) + diagindx = [CartesianIndex(i,i,i) for i in 1:nvirt] + T3[diagindx,:,:,:] .= 0.0 + return T3 +end """ calc_contra_doubles_norm(T2a, T2b, T2ab) diff --git a/src/solvers/diis.jl b/src/solvers/diis.jl index 6b8f9df..5834427 100644 --- a/src/solvers/diis.jl +++ b/src/solvers/diis.jl @@ -16,7 +16,10 @@ for it = 1:maxit perform!(diis, Vec, Res) # ... end +``` +One can also provide a tuple of custom dot-product functions for the residuals components +as `customdots` argument in [`perform!`](@ref) function. """ module DIIS using LinearAlgebra @@ -143,15 +146,41 @@ function weighted_dot(diis::Diis, vecs1, vecs2) return vecs1 ⋅ vecs2 end @assert length(vecs1) == length(diis.weights) - dot = 0.0 + dot::Float64 = 0.0 for i in eachindex(vecs1) dot += diis.weights[i] * (vec(vecs1[i]) ⋅ vec(vecs2[i])) end return dot end +""" + custom_dot(diis::Diis, customdots, tens, vecs) + + Compute weighted (with diis.weights) dot product of vectors + using custom dot-product functions `customdots::Tuple`. + `vecs` are reshaped to the shape of tensors `tens`. +""" +function custom_dot(diis::Diis, customdots, tens, vecs) + if length(diis.weights) == 0 + weights = ones(length(tens)) + else + weights = diis.weights + @assert length(tens) == length(weights) + end + @assert length(tens) == length(customdots) + @assert length(tens) == length(vecs) + dot::Float64 = 0.0 + for i in eachindex(tens) + # f = customdots[i] + dot += weights[i] * dispatch(customdots[i], tens[i], vecs[i]) + end + return dot +end + +dispatch(f::Function, t, v) = f(t, reshape(v, size(t)))::Float64 + @doc raw""" - update_Bmat(diis::Diis, nDim, Res, ithis) + update_Bmat(diis::Diis, nDim, Res, ithis, customdots=()) Update B matrix with new residual (at the position `ithis`). @@ -167,12 +196,20 @@ end ``` Returns the dot product of the new residual with itself, ``\langle {\bf R}_{\rm ithis}, {\bf R}_{\rm ithis} \rangle``. """ -function update_Bmat(diis::Diis, nDim, Res, ithis) - thisResDot = weighted_dot(diis, Res, Res) +function update_Bmat(diis::Diis, nDim, Res, ithis, customdots=()) + if length(customdots) == 0 + thisResDot = weighted_dot(diis, Res, Res) + else + thisResDot = custom_dot(diis, customdots, Res, Res) + end for i in 1:nDim if i != ithis resi = loadres(diis, i) - dot = weighted_dot(diis, Res, resi) + if length(customdots) == 0 + dot = weighted_dot(diis, Res, resi) + else + dot = custom_dot(diis, customdots, Res, resi) + end diis.bmat[i,ithis] = dot diis.bmat[ithis,i] = dot else @@ -186,14 +223,16 @@ function update_Bmat(diis::Diis, nDim, Res, ithis) end """ - perform!(diis::Diis, Amps, Res) + perform!(diis::Diis, Amps, Res, customdots=()) Perform DIIS. `Amps` is an array of vectors and `Res` is an array of residuals. The vectors `Amps` will be replaced by the DIIS optimized vectors. + `customdots` is a tuple of functions for each residual component to calculate + the dot-product. The functions should have the signature `f(ten1::Array{T,N}, ten2::Array{T,N})`. """ -function perform!(diis::Diis, Amps, Res) +function perform!(diis::Diis, Amps, Res, customdots=()) if diis.nDim < diis.maxdiis diis.nDim += 1 end @@ -201,7 +240,7 @@ function perform!(diis::Diis, Amps, Res) nDim = diis.nDim saveamps(diis, Amps, ithis) saveres(diis, Res, ithis) - thisResDot = update_Bmat(diis, nDim, Res, ithis) + thisResDot = update_Bmat(diis, nDim, Res, ithis, customdots) rhs = zeros(nDim+1) rhs[nDim+1] = -1.0 @@ -237,7 +276,11 @@ function perform!(diis::Diis, Amps, Res) if diis.cropdiis Opt = combine(diis, diis.resfiles, coeffs) saveres(diis, Opt, ithis) - optres2 = update_Bmat(diis, nDim, Opt, ithis) + # replace Res with Opt residuals keeping the shape of Res + for i in eachindex(Res) + Res[i][:] = Opt[i] + end + optres2 = update_Bmat(diis, nDim, Res, ithis, customdots) # println("DIIS: ", thisResDot, " -> ", optres2) Opt = combine(diis, diis.ampfiles, coeffs) saveamps(diis, Opt, ithis) diff --git a/test/ccsdt.jl b/test/ccsdt.jl index 518c930..e3d65d3 100644 --- a/test/ccsdt.jl +++ b/test/ccsdt.jl @@ -1,8 +1,8 @@ using ElemCo @testset "H2O Closed-Shell CCSDT and DC-CCSDT" begin epsilon = 1.e-6 -ECCSDT_test = -0.214407285207 -EDCCCSDT_test = -0.214479790853 +ECCSDT_test = -0.328471431306 +EDCCCSDT_test = -0.329165986996 fcidump = joinpath(@__DIR__,"files","H2O.FCIDUMP") @set cc use_kext = false calc_d_vvvv = true calc_d_vvvo = true calc_d_vovv = true calc_d_vvoo = true diff --git a/test/h2o_triplet.jl b/test/h2o_triplet.jl index 569d0db..99ea011 100644 --- a/test/h2o_triplet.jl +++ b/test/h2o_triplet.jl @@ -4,10 +4,10 @@ using ElemCo epsilon = 1.e-6 EHF_test = -75.62407982361415 EMP2_test = -0.22401008330020 + EHF_test -EUCCSD_test = -0.27656151568706 + EHF_test -EUCCSD_T_test = -0.2953883330999 + EHF_test -ERCCSD_test = -0.27614920708496 + EHF_test -ERDCSD_test = -0.28995913689122 + EHF_test +EUCCSD_test = -0.276561735300 + EHF_test +EUCCSD_T_test = -0.295387562394 + EHF_test +ERCCSD_test = -0.276149630440 + EHF_test +ERDCSD_test = -0.289960838813 + EHF_test EΛUCCSD_T_test = -0.2903721324779 + EHF_test fcidump = joinpath(@__DIR__,"files","H2O.FCIDUMP") From af6afeb600d272d5ff97badce1b95fa27416011e Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Mon, 8 Jul 2024 16:59:50 +0200 Subject: [PATCH 42/44] Fix triples function tuple --- src/cc/cc.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/cc/cc.jl b/src/cc/cc.jl index 5436621..3aa5fe7 100644 --- a/src/cc/cc.jl +++ b/src/cc/cc.jl @@ -2034,7 +2034,7 @@ function calc_cc(EC::ECInfo, method::ECMethod) T3aab = read_starting_guess4amplitudes(EC, Val(3), :α, :α, :β) T3abb = read_starting_guess4amplitudes(EC, Val(3), :α, :β, :β) dots3 = (calc_samespin_triples_dot, calc_samespin_triples_dot, calc_mixedspin_triples_dot, calc_mixedspin_triples_dot) - Eh = cc_iterations!((T1a,T1b), (T2a,T2b,T2ab), (T3aaa,T3bbb,T3aab,T3abb), EC, method, (dots1..., dots2..., dots3)) + Eh = cc_iterations!((T1a,T1b), (T2a,T2b,T2ab), (T3aaa,T3bbb,T3aab,T3abb), EC, method, (dots1..., dots2..., dots3...)) end else if method.exclevel[1] == :full From 4d19123ca9e32654ea5cf9c0ec8f2c82a2b0201f Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Mon, 8 Jul 2024 17:03:31 +0200 Subject: [PATCH 43/44] Update Changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 02e1c29..0ce493e 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -25,6 +25,7 @@ * CCSDT and DC-CCSDT closed-shell implementations generated with Quantwo. * `QMTensors.SpinMatrix` struct for one-electron matrices (e.g., MO coefficients) * An ordered descriptive dictionary for energy outputs (`ODDict`) has been implemented. Each key-value entry can have a description. +* `DIIS.perform!` now accepts a tuple of functions to calculate cusomized dot-products (e.g., involving contravariants etc). ### Fixed From a087fc06de61be3a4aa6f9082ce5498a2b46bd67 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Tue, 9 Jul 2024 08:26:35 +0200 Subject: [PATCH 44/44] Release v0.13.0 --- CHANGELOG.md | 4 +--- src/ElemCo.jl | 2 +- 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 0ce493e..52a104a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,6 +1,6 @@ # Release notes -## Unreleased +## Version [v0.13.0] - 2024.07.09 ### Breaking @@ -27,8 +27,6 @@ * An ordered descriptive dictionary for energy outputs (`ODDict`) has been implemented. Each key-value entry can have a description. * `DIIS.perform!` now accepts a tuple of functions to calculate cusomized dot-products (e.g., involving contravariants etc). -### Fixed - ## Version [v0.12.0] - 2024.05.28 ### Breaking diff --git a/src/ElemCo.jl b/src/ElemCo.jl index 98cd3b5..9a3bef7 100644 --- a/src/ElemCo.jl +++ b/src/ElemCo.jl @@ -94,7 +94,7 @@ export last_energy # from DescDict export ODDict -const __VERSION__ = "0.12.0+" +const __VERSION__ = "0.13.0" """ __init__()

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zWyz&tnLkkbbZX|sJKyn^__0_$^jUj`n@*L-go-^v*dpUe3v>y%Fj8fWKd-RH=4xie z-6HE0tD)e*0E{56Q5078#p6SxS)?N#fFdlYkv*nMo{^ihvsQ^YlFrlAz|@p+o=`KPT!nV| z6_1W}pMZCuB-I-cNVl){p@uiyktAWt*&Rh^hB0oF{`$B|dxFvx4%d4Uy-EL0XN3V0 zQ5mtD6~$$tEdF6FyBiwe-g;5fdS)uRdqs0SDdP(Gk#;^u0F5Vb<9q-3>^Q-aqO%3Z6wz2*j%H_X4$Z?Hd$uTvOo-u)2PP#?L2>R%P8-=_PAkXurg{K zUa9D046{FbRU9`^z4E(^0o}cyOapj+siW3-@jm|j@pN}M&k<{fXXDz40=0Xmwa0rp zx8M36{`TELPXJ17R>$kT;mN;5amT1`HMcxm%Ua_lb-}9m_x+4;cR5D^U@BCzG_{cd z?GwL5FS>!h$LtV?H0a9#kD7pN!xE?)M)hOzg=H@6Pe*Pe3*9wVt2VBl1(C xqK = exp(\hat{R})|0>, +\end{equation} +where +\begin{equation} +\begin{aligned} + \exp(\hat{R}) &= 1+\hat{R}+\frac{1}{2!}\hat{R}^2+ \cdots=\hat{U}, \\ + \forall \hat{R} &= \sum_{r\mathchar"313E k}R_{rk}(\hat{E}_{rk}-\hat{E}_{kr}), \bf{R}=-\bf{R}^{\dagger},\\ +\end{aligned} +\end{equation} +In which $\hat{E}_{rk}$ is the singlet excitation operator. In this package we let the $R_{rk}$ be real. As long as $\bf{R}$ is antisymmetric, the transforming matrix $\bf{U}$ is unitary. + +\section{MCSCF} +The energy expectation value of the wavefunction is be given by +\begin{equation} +\begin{aligned} +E(R) &= <\Psi|\hat{H}|\Psi> \\ +&= <0|\exp(-\hat{R})\hat{H}exp(\hat{R})|0> \\ +&= <0|\hat{H}|0> + <0|[\hat{H},\hat{R}]|0> + \frac{1}{2!}< 0|[[\hat{H},\hat{R}], \hat{R}]|0> + \cdots\\ +&= E_0+\bf{g}^T\bf{x} +\frac{1}{2} \bf{x}^T\bf{hx}+ \cdots.\\ +\end{aligned} +\end{equation} +Here, the orbital transformation parameters $\bf{R}$ is expressed as vector $\bf{x}$, the linear coefficients as gradient vector $\bf{g}$, the quadratic coefficients as matrix $\bf{h}$. When terms after the quadratic terms truncated, to minimize the energy expectation value, the Lagrangian equation as known as the Newton-Raphson equation is +\begin{equation} +\frac{\partial}{\partial \bf{x}}(\bf{g}^T\bf{x}+\frac{1}{2}\bf{x}^T\bf{hx})= \bf{g}+\bf{hx} =0. +\end{equation} +In the end, expectation energy $E$ is calculated with transformed orbital coefficients and active orbital one- and two-particle density matrices +\begin{equation} +E=\sum_{tu}F_{tu}^cD_{tu}+\frac{1}{2}\sum_{tuvw}v^{uw}_{tv}D_{tu,vw}+E_C+E_{nuc}, +\end{equation} +with +\begin{equation} +\begin{aligned} + E_C=&\sum_j[h^j_j+F^c_{jj}],\\ + F^c_{rs} =& h^s_r+\sum_j[(2v^{sj}_{rj}-v^{js}_{rj})], +\end{aligned} +\end{equation} +and 1-particle density matrix $\bf{D}_{tu}$ and symmetrized 2-particle density matrix $\bf{D}_{tu,vw}$ are defined as +\begin{equation} +\begin{aligned} + D_{tu} =& \sum_{IJ} c_Ic_J<\Phi_I|\hat{E}_{tu}|\Phi_J>,\\ + D_{tu,vw} =& \sum_{IJ} c_Ic_J<\Phi_I|\frac{1}{2}[\hat{E}_{tu,vw}+\hat{E}_{ut,vw}]|\Phi_J>. +\end{aligned} +\end{equation} +Here, the 4-index integral $v^{uw}_{tv}$ is calculated as the density fitted integrals, as mentioned in previous chapter, +\begin{equation} +\begin{aligned} + v^{uw}_{tv} =& v^{uL}_t v^{wL}_v,\\ + v^{uL}_t =& v^{\nu L}_{\mu} C^t_{\mu} C^u_{\nu}.\\ +\end{aligned} +\end{equation} +Likewise, other four-index integrals in this chapter are calculated in the same way. + + +\section{Augmented Hessian} +In order to make the coefficients transforming step smaller and more robust, a level-shift $\epsilon$ is introduced to control the step $\bf{x}$ \cite{augmentedHessian1981} +\begin{equation} +\bf{g}+(\bf{h}+\epsilon \bf{I})\bf{x}=0, +\end{equation} +in which +\begin{equation} +\epsilon =-\lambda^2\bf{x}^T\bf{g}, +\end{equation} +\begin{equation} +\begin{pmatrix} + 0 & \lambda \bf{g}^T \\ + \lambda \bf{g} & \bf{h} +\end{pmatrix} +\begin{pmatrix} + \frac{1}{\lambda} \\ + \bf{x} +\end{pmatrix} += \nu +\begin{pmatrix} + \frac{1}{\lambda} \\ + \bf{x} +\end{pmatrix}. +\end{equation} +Here, $\bf{g}$ is calculated from +\begin{equation} + g_{rk} = (\frac{\partial E}{\partial R_{rk}})_{\bf{R = \bf{0}}} = 2(A_{rk}-A_{kr}) = 0, +\end{equation} +where $\bf{A}_{rk}$ is defined as +\begin{equation} +\begin{aligned} + A_{ri}=&2F_{ri},\\ + A_{ru}=&\sum_v F^c_{rv}D_{vu} + \sum_{tvw}v^{tw}_{rv}D_{tu,vw},\\ + A_{ra}=&0,\\ +\end{aligned} +\end{equation} +with +\begin{equation} + F_{rs} = F^c_{rs} + \sum_{tu}D_{tu}[v^{su}_{rt}-\frac{1}{2}v^{ts}_{ru}]. +\end{equation} +Since matrix $\bf{g}$ is asymmetric, $g_{rk}=-g_{kr}$, and we don't need the internal rotation parts of doubly occupied orbitals and virtual orbitals, we exclude the redundant parts of $\bf{g}$ and $\bf{h}$. Thus $\bf{g}$ is a combination of only $[\bf{g}_{tj},\bf{g}_{aj},\bf{g}_{tu}, \bf{g}_{au} ]$. + +We search for the value of $\lambda$ with a combination method of linear search and logarithmic bisection search: +\begin{equation} +\begin{aligned} + \lambda =&\frac{(\left\lVert\bf{x_{small\lambda}}\right\rVert - trust) + (trust -\left\lVert\bf{x_{large\lambda}}\right\rVert)}{\left\lVert\bf{x_{small\lambda}}\right\rVert-\left\lVert\bf{x_{large\lambda}}\right\rVert},\\ + \lambda=&\exp{(\ln{small\lambda}+(\ln{big\lambda}-\ln{small\lambda}) * bisecdamp)}. +\end{aligned} +\end{equation} +If there are both tested smallest and biggest limits in one iteration search for $\lambda$, we adopt the linear search with the norm of both limit $\bf{x}$, otherwise, we use either the upper and lower boundaries value(by default set to be 1000 and 1) and the tested $\lambda$ to do the logarithmic bisection search. + + +\section{Hessian Approximation} + +\subsection{First Order Approximation} +We adopt the Super-CI optimization approximation\cite{SCI1989}, in which +\begin{equation} +\hat{H}^{eff}=\sum_{pq}F_{pq}\hat{E}_{pq}, +\end{equation} +\begin{equation} +E^{(0)}=<0|\hat{H}^{eff}|0>, +\end{equation} +\begin{equation} +H^{SCI}_{rk,sl}=2. +\end{equation} +More specifically, +\begin{equation} +\begin{aligned} + H^{SCI}_{ai,bj} =& 4(\delta_{ij}F_{ab}-\delta_{ab}F_{ij}),\\ + H^{SCI}_{ai,bu} =& -2\delta_{ab}F_{iv}D_{vu},\\ + H^{SCI}_{ai,uj} =& \delta_{ij}(4F_{au}-2F_{av}D_{vu}),\\ + H^{SCI}_{ti,bu} =& 0,\\ + H^{SCI}_{ti,uj} =& (2D_{tu}-4\delta_{tu}) F_{ij}\\ + &+2\delta_{ij}[2F_{tu}-(D_{tu,vw}-D_{tu}D_{vw})F_{vw}\\ + &-D_{tv}F_{vu}-F_{tv}D_{vu}],\\ + H^{SCI}_{at,bu} =&2\delta_{ab}(D_{tu,vw}-D_{tu}D_{vw})F_{vw} + 2D_{tu}F_{ab}. +\end{aligned} +\end{equation} + +\subsection{Second Order Approximation} +In general, the second-order Hessian matrix elements are calculated as +\begin{equation} + H^{SO}_{rk,sl} = (1-\tau_{rk})(1-\tau_{sl})[2G^{kl}_{rs}-\delta_{kl}(A_{rs}+A_{sr})], +\end{equation} +in which $\tau_{rk}, \tau_{sl}$ is the permutation operator, matrices $\bf{G}$ are +\begin{equation} +\begin{aligned} +G^{ij}_{rs} =& 2[F_{rs}\delta_{ij}+L^{ij}_{rs}],\\ +G^{tj}_{rs} =& D_{tv}L^{vj}_{rs} = G^{jt}_{sr},\\ +G^{tu}_{rs} =& F^c_{rs}D_{tu} + [v^{sw}_{rv}D_{tu,vw}+2v^{vw}_{rs}D_{tv,uw}],\\ +\end{aligned} +\end{equation} +where +\begin{equation} + L^{ij}_{rs} = 4v^{ij}_{rs} - v^{ij}_{sr} - v^{sj}_{ri}. +\end{equation} + +\subsection{Combined Second-Order and Super-CI Hessian Approximation} +By default, the SO-SCI Hessian matrix \cite{kreplinMCSCF2020} is approximated as below: +\begin{equation} +\begin{aligned} +H^{SO-SCI}_{ai,bj} =& H^{SCI}_{ai,bj},\\ +H^{SO-SCI}_{ai,bu} =& H^{SCI}_{ai,bu},\\ +H^{SO-SCI}_{ai,uj} =& H^{SCI}_{ai,uj},\\ +H^{SO-SCI}_{ti,bu} =& H^{SO}_{ti,bu},\\ +H^{SO-SCI}_{ti,uj} =& H^{SO}_{ti,uj},\\ +H^{SO-SCI}_{at,bu} =& H^{SO}_{at,bu}.\\ +\end{aligned} +\end{equation} +If the $\bf{SO\_SCI\_origin}$ option is set to be $false$, +\begin{equation} + H^{SO-SCI}_{at,bu} = H^{SCI}_{at,bu}, +\end{equation} +and the rest blocks of Hessian matrix remain the same. \chapter{CCSD and DCSD amplitude and $\Lambda$ equations} \section{Closed-shell CCSD/DCSD Lagrangian} \label{sec:cs-ccsd} diff --git a/docs/equations/references.bib b/docs/equations/references.bib index 913bab7..8165b95 100755 --- a/docs/equations/references.bib +++ b/docs/equations/references.bib @@ -185,3 +185,48 @@ @article{aroeiraFermi2022 issn = {1549-9618}, doi = {10.1021/acs.jctc.1c00719}, } + +@article{kreplinMCSCF2020, + author = {Kreplin, David A. and Knowles, Peter J. and Werner, Hans-Joachim}, + title = "{MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules}", + journal = jcp, + volume = {152}, + number = {7}, + pages = {074102}, + year = {2020}, + month = {02}, + doi = {10.1063/1.5142241}, + urldate = {2020-02-21}, + issn = {0021-9606}, + doi = {10.1063/1.5142241}, +} + + + @article{SCI1989, + author = {Meier, U. and Staemmler, V.}, + date = {1989/03/01}, + date-added = {2024-04-26 10:53:27 +0200}, + date-modified = {2024-04-26 10:53:27 +0200}, + doi = {10.1007/BF00532127}, + id = {Meier1989}, + isbn = {1432-2234}, + journal = tcac, + number = {2}, + pages = {95--111}, + title = {An efficient first-order CASSCF method based on the renormalized Fock-operator technique}, + volume = {76}, + year = {1989}, + } + + @article{augmentedHessian1981, + title = {Comment on the use of the augmented matrix in MCSCF theory}, + journal = cpl, + volume = {77}, + number = {3}, + pages = {634-635}, + year = {1981}, + issn = {0009-2614}, + doi = {https://doi.org/10.1016/0009-2614(81)85223-2}, + author = {David R. Yarkony}, + abstract = {The augmented matrix (AM) approach to the solution of the system of linear equations occurring in second-order MCSCF theory is discussed. It is shown that the AM approach provides a damped solution to this system of equations which eliminates the appropriate number of negative eigenvalues of the hessian and that the intermediate normalization is appropriate for the eigenvector of the AM.} + } diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl index d823fa2..10d0289 100644 --- a/src/dfmcscf.jl +++ b/src/dfmcscf.jl @@ -575,7 +575,7 @@ Do the H * x calculation Depending on the Hessian type, do the calculation from unsimplified and simplified parts of blocks seperatly Calculate the first element of H*v vector, and the part of H*v from the multiplying of first element of v and g vector(first column of Hessian Matrix) Assembly the matrix -the Hessian Matrix is | 0 g_21'*λ g_31'*λ g_22'*λ g_32'*λ | +the Hessian Matrix is | 0 g_21'*λ g_31'*λ g_22'*λ g_32'*λ | | g_21*λ h_2121 h_2131 h_2122 h_2132 | | g_31*λ h_3121 h_3131 h_3122 h_3132 | | g_22*λ h_2221 h_2231 h_2222 h_2232 | @@ -723,6 +723,7 @@ function λTuning(EC::ECInfo, trust::Number, maxit4λ::Integer, λmax::Number, micro_converged = false davItMax = EC.options.scf.iniDavMatSize # for davidson eigenvalue solving algorithm bisecdamp = EC.options.scf.bisecdamp + trustScale = EC.options.scf.trustScale γ = EC.options.scf.gamaDavScale # gradient scaling factor for micro-iteration accuracy davErrorMin = EC.options.scf.davErrorMin davError = γ * norm(g) @@ -745,12 +746,12 @@ function λTuning(EC::ECInfo, trust::Number, maxit4λ::Integer, λmax::Number, # end x = vec[2:end] ./ (vec[1] * λ) # check if square of norm of x in trust region (trustScale*trust ~ trust) - sumx2 = sqrt(sum(x.^2)) + sumx2 = sqrt(sum(x.^2)) # norm(x) # sumx2 = sum(x.^2) if sumx2 > trust λl = λ xλl = sumx2 - elseif sumx2 < EC.options.scf.trustScale*trust + elseif sumx2 < trustScale*trust λr = λ xλr = sumx2 else @@ -849,11 +850,11 @@ Print the information of the Hessian type function print_initial(Enuc::Float64, HessianType::Symbol) println("Nuclear Electronic Energy: ", Enuc) if HessianType == :SO - HessianTypeString = "Second Order Approximation" + HessianTypeString = "Second-Order Approximation" elseif HessianType == :SCI - HessianTypeString = "Super CI (First Order Approximation)" + HessianTypeString = "Super-CI (First-Order Approximation)" elseif HessianType == :SO_SCI - HessianTypeString = "Combined Second Order and Super CI Approximation" + HessianTypeString = "Combined Second-Order and Super-CI Approximation" end println("Hessian Type: ", HessianTypeString) end From 815a073bb0fa6c42c0614c973e3668c9008fca60 Mon Sep 17 00:00:00 2001 From: Fangcheng Wu Date: Thu, 2 May 2024 10:08:57 +0200 Subject: [PATCH 02/44] changelog added, c and method name of matrix put ahead --- CHANGELOG.md | 2 ++ docs/equations/equations.pdf | Bin 347119 -> 347713 bytes docs/equations/equations.tex | 48 +++++++++++++++++------------------ 3 files changed, 26 insertions(+), 24 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index e802b54..ba21d27 100644 --- a/CHANGELOG.md +++ 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z(53J6c7@4M>B`zaTBKj;F0yZ5mpM9)@vleee`;q4 z5B7Q6otTe-{)|Ab<_~-`;k}Glz?8j0REocAV$0;+P%KI1LEVli1K;(!Pu{Eq(^7N6 zU0vEco*o3{XnYt;YbVZ9ojba9r#`w;cy7=t*&nrD2~7#@ozk%6!3klQIhbL{$;A}J GVg3iY4}g&X diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex index 9ccf030..efeacaa 100644 --- a/docs/equations/equations.tex +++ b/docs/equations/equations.tex @@ -330,13 +330,13 @@ \section{Orbital Rotation} \forall \hat{R} &= \sum_{r\mathchar"313E k}R_{rk}(\hat{E}_{rk}-\hat{E}_{kr}), \bf{R}=-\bf{R}^{\dagger},\\ \end{aligned} \end{equation} -In which $\hat{E}_{rk}$ is the singlet excitation operator. In this package we let the $R_{rk}$ be real. As long as $\bf{R}$ is antisymmetric, the transforming matrix $\bf{U}$ is unitary. +In which $\hat{E}_{rk}$ is the singlet excitation operator. $R_{rk}$ is the element of matrix $\bf{R}$, here we let it be real, thus $\bf{R}$ matrix is an antisymmetric matrix, with $R_{rk}=-R_{kr}$. Mathemetically it can be proved that the transforming matrix $\bf{U}$ is unitary. \section{MCSCF} The energy expectation value of the wavefunction is be given by \begin{equation} \begin{aligned} -E(R) &= <\Psi|\hat{H}|\Psi> \\ +E(\bf{R}) &= <\Psi|\hat{H}|\Psi> \\ &= <0|\exp(-\hat{R})\hat{H}exp(\hat{R})|0> \\ &= <0|\hat{H}|0> + <0|[\hat{H},\hat{R}]|0> + \frac{1}{2!}< 0|[[\hat{H},\hat{R}], \hat{R}]|0> + \cdots\\ &= E_0+\bf{g}^T\bf{x} +\frac{1}{2} \bf{x}^T\bf{hx}+ \cdots.\\ @@ -348,16 +348,16 @@ \section{MCSCF} \end{equation} In the end, expectation energy $E$ is calculated with transformed orbital coefficients and active orbital one- and two-particle density matrices \begin{equation} -E=\sum_{tu}F_{tu}^cD_{tu}+\frac{1}{2}\sum_{tuvw}v^{uw}_{tv}D_{tu,vw}+E_C+E_{nuc}, +E=\sum_{tu}{}^{c}F_{tu}D_{tu}+\frac{1}{2}\sum_{tuvw}v^{uw}_{tv}D_{tu,vw}+E_c+E_{nuc}, \end{equation} with \begin{equation} \begin{aligned} - E_C=&\sum_j[h^j_j+F^c_{jj}],\\ - F^c_{rs} =& h^s_r+\sum_j[(2v^{sj}_{rj}-v^{js}_{rj})], + E_c=&\sum_j[h^j_j+{}^cF_{jj}],\\ + {}^cF_{rs} =& h^s_r+\sum_j[(2v^{sj}_{rj}-v^{js}_{rj})], \end{aligned} \end{equation} -and 1-particle density matrix $\bf{D}_{tu}$ and symmetrized 2-particle density matrix $\bf{D}_{tu,vw}$ are defined as +$E_c$ is the closed shell electronic energy, $\bf{{}^cF}$ is the closed shell part of Fock matrix, and 1-particle density matrix $\bf{D}_{tu}$ and symmetrized 2-particle density matrix $\bf{D}_{tu,vw}$ are defined as \begin{equation} \begin{aligned} D_{tu} =& \sum_{IJ} c_Ic_J<\Phi_I|\hat{E}_{tu}|\Phi_J>,\\ @@ -406,13 +406,13 @@ \section{Augmented Hessian} \begin{equation} \begin{aligned} A_{ri}=&2F_{ri},\\ - A_{ru}=&\sum_v F^c_{rv}D_{vu} + \sum_{tvw}v^{tw}_{rv}D_{tu,vw},\\ + A_{ru}=&\sum_v {}^cF_{rv}D_{vu} + \sum_{tvw}v^{tw}_{rv}D_{tu,vw},\\ A_{ra}=&0,\\ \end{aligned} \end{equation} with \begin{equation} - F_{rs} = F^c_{rs} + \sum_{tu}D_{tu}[v^{su}_{rt}-\frac{1}{2}v^{ts}_{ru}]. + F_{rs} = {}^cF_{rs} + \sum_{tu}D_{tu}[v^{su}_{rt}-\frac{1}{2}v^{ts}_{ru}]. \end{equation} Since matrix $\bf{g}$ is asymmetric, $g_{rk}=-g_{kr}$, and we don't need the internal rotation parts of doubly occupied orbitals and virtual orbitals, we exclude the redundant parts of $\bf{g}$ and $\bf{h}$. Thus $\bf{g}$ is a combination of only $[\bf{g}_{tj},\bf{g}_{aj},\bf{g}_{tu}, \bf{g}_{au} ]$. @@ -437,33 +437,33 @@ \subsection{First Order Approximation} E^{(0)}=<0|\hat{H}^{eff}|0>, \end{equation} \begin{equation} -H^{SCI}_{rk,sl}=2. +{}^{SCI}H_{rk,sl}=2. \end{equation} More specifically, \begin{equation} \begin{aligned} - H^{SCI}_{ai,bj} =& 4(\delta_{ij}F_{ab}-\delta_{ab}F_{ij}),\\ - H^{SCI}_{ai,bu} =& -2\delta_{ab}F_{iv}D_{vu},\\ - H^{SCI}_{ai,uj} =& \delta_{ij}(4F_{au}-2F_{av}D_{vu}),\\ - H^{SCI}_{ti,bu} =& 0,\\ - H^{SCI}_{ti,uj} =& (2D_{tu}-4\delta_{tu}) F_{ij}\\ + {}^{SCI}H_{ai,bj} =& 4(\delta_{ij}F_{ab}-\delta_{ab}F_{ij}),\\ + {}^{SCI}H_{ai,bu} =& -2\delta_{ab}F_{iv}D_{vu},\\ + {}^{SCI}H_{ai,uj} =& \delta_{ij}(4F_{au}-2F_{av}D_{vu}),\\ + {}^{SCI}H_{ti,bu} =& 0,\\ + {}^{SCI}H_{ti,uj} =& (2D_{tu}-4\delta_{tu}) F_{ij}\\ &+2\delta_{ij}[2F_{tu}-(D_{tu,vw}-D_{tu}D_{vw})F_{vw}\\ &-D_{tv}F_{vu}-F_{tv}D_{vu}],\\ - H^{SCI}_{at,bu} =&2\delta_{ab}(D_{tu,vw}-D_{tu}D_{vw})F_{vw} + 2D_{tu}F_{ab}. + {}^{SCI}H_{at,bu} =&2\delta_{ab}(D_{tu,vw}-D_{tu}D_{vw})F_{vw} + 2D_{tu}F_{ab}. \end{aligned} \end{equation} \subsection{Second Order Approximation} In general, the second-order Hessian matrix elements are calculated as \begin{equation} - H^{SO}_{rk,sl} = (1-\tau_{rk})(1-\tau_{sl})[2G^{kl}_{rs}-\delta_{kl}(A_{rs}+A_{sr})], + {}^{SO}H_{rk,sl} = (1-\tau_{rk})(1-\tau_{sl})[2G^{kl}_{rs}-\delta_{kl}(A_{rs}+A_{sr})], \end{equation} in which $\tau_{rk}, \tau_{sl}$ is the permutation operator, matrices $\bf{G}$ are \begin{equation} \begin{aligned} G^{ij}_{rs} =& 2[F_{rs}\delta_{ij}+L^{ij}_{rs}],\\ G^{tj}_{rs} =& D_{tv}L^{vj}_{rs} = G^{jt}_{sr},\\ -G^{tu}_{rs} =& F^c_{rs}D_{tu} + [v^{sw}_{rv}D_{tu,vw}+2v^{vw}_{rs}D_{tv,uw}],\\ +G^{tu}_{rs} =& {}^cF_{rs}D_{tu} + [v^{sw}_{rv}D_{tu,vw}+2v^{vw}_{rs}D_{tv,uw}],\\ \end{aligned} \end{equation} where @@ -475,17 +475,17 @@ \subsection{Combined Second-Order and Super-CI Hessian Approximation} By default, the SO-SCI Hessian matrix \cite{kreplinMCSCF2020} is approximated as below: \begin{equation} \begin{aligned} -H^{SO-SCI}_{ai,bj} =& H^{SCI}_{ai,bj},\\ -H^{SO-SCI}_{ai,bu} =& H^{SCI}_{ai,bu},\\ -H^{SO-SCI}_{ai,uj} =& H^{SCI}_{ai,uj},\\ -H^{SO-SCI}_{ti,bu} =& H^{SO}_{ti,bu},\\ -H^{SO-SCI}_{ti,uj} =& H^{SO}_{ti,uj},\\ -H^{SO-SCI}_{at,bu} =& H^{SO}_{at,bu}.\\ +{}^{SO-SCI}H_{ai,bj} =& {}^{SCI}H_{ai,bj},\\ +{}^{SO-SCI}H_{ai,bu} =& {}^{SCI}H_{ai,bu},\\ +{}^{SO-SCI}H_{ai,uj} =& {}^{SCI}H_{ai,uj},\\ +{}^{SO-SCI}H_{ti,bu} =& {}^{SO}H_{ti,bu},\\ +{}^{SO-SCI}H_{ti,uj} =& {}^{SO}H_{ti,uj},\\ +{}^{SO-SCI}H_{at,bu} =& {}^{SO}H_{at,bu}.\\ \end{aligned} \end{equation} If the $\bf{SO\_SCI\_origin}$ option is set to be $false$, \begin{equation} - H^{SO-SCI}_{at,bu} = H^{SCI}_{at,bu}, + {}^{SO-SCI}H_{at,bu} = {}^{SCI}H_{at,bu}, \end{equation} and the rest blocks of Hessian matrix remain the same. 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z^Jgb(0!wcyEim9%0kfFN|Bd(t@*%BqGz)?lAU6Ynn8EiE^4YO|zW0QV$JBmTm5*O9 zZclUCSaIXHV7{t+5CM3l^FH7c1xwj{mz&K^UgEE|7?A>AQT}S0TND%(ue`s^%txW| zbrha0O}_l6&T3Y>i!C}#Yv<$h&@vdX9x+6x=PfuJG`Rd*k=631z&oOt*6*V;-!jtu z3^=Gy0sHRO+0&T;fxkg{eO(UP4ba}M=7IREqQ17*5BSPPPy?6|V1)6bmuhI{p85rx z8fj@>WI&wSp|5Nzmu zB7j@R`S)q->!v0n)bZSHqQ4!zdb8iJQb|*!!+Te*O(nVI)N)V#n!1?v!Ln$TkS~z) vJ12HnQ#%u97bjCg+y6xNMpm%SE{0An9!{oauq>=>oa}6{WMrc9VzB=UNDGj( diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex index efeacaa..29f6120 100644 --- a/docs/equations/equations.tex +++ b/docs/equations/equations.tex @@ -321,23 +321,23 @@ \chapter{Density-Fitted Multiconfigurational Self-Consistent Field} \section{Orbital Rotation} The orbital transformed wavefunction can be expressed by \begin{equation} - |\Psi> = exp(\hat{R})|0>, + |\Psi> = \exp(\hat{R})|0>, \end{equation} where \begin{equation} \begin{aligned} \exp(\hat{R}) &= 1+\hat{R}+\frac{1}{2!}\hat{R}^2+ \cdots=\hat{U}, \\ - \forall \hat{R} &= \sum_{r\mathchar"313E k}R_{rk}(\hat{E}_{rk}-\hat{E}_{kr}), \bf{R}=-\bf{R}^{\dagger},\\ + \forall \hat{R} &= \sum_{r\mathchar"313E k}R_r^k(\hat{E}_r^k-\hat{E}_k^r), \bf{R}=-\bf{R}^{\dagger},\\ \end{aligned} \end{equation} -In which $\hat{E}_{rk}$ is the singlet excitation operator. $R_{rk}$ is the element of matrix $\bf{R}$, here we let it be real, thus $\bf{R}$ matrix is an antisymmetric matrix, with $R_{rk}=-R_{kr}$. Mathemetically it can be proved that the transforming matrix $\bf{U}$ is unitary. +In which $\hat{E}_r^k$ is the singlet excitation operator. $R_r^k$ is the element of matrix $\bf{R}$, here we let it be real, thus $\bf{R}$ matrix is an antisymmetric matrix, with $R_r^k=-R_k^r$. Mathemetically it can be proved that the transforming matrix $\bf{U}$ is unitary. \section{MCSCF} The energy expectation value of the wavefunction is be given by \begin{equation} \begin{aligned} E(\bf{R}) &= <\Psi|\hat{H}|\Psi> \\ -&= <0|\exp(-\hat{R})\hat{H}exp(\hat{R})|0> \\ +&= <0|\exp(-\hat{R})\hat{H}\exp(\hat{R})|0> \\ &= <0|\hat{H}|0> + <0|[\hat{H},\hat{R}]|0> + \frac{1}{2!}< 0|[[\hat{H},\hat{R}], \hat{R}]|0> + \cdots\\ &= E_0+\bf{g}^T\bf{x} +\frac{1}{2} \bf{x}^T\bf{hx}+ \cdots.\\ \end{aligned} @@ -348,23 +348,23 @@ \section{MCSCF} \end{equation} In the end, expectation energy $E$ is calculated with transformed orbital coefficients and active orbital one- and two-particle density matrices \begin{equation} -E=\sum_{tu}{}^{c}F_{tu}D_{tu}+\frac{1}{2}\sum_{tuvw}v^{uw}_{tv}D_{tu,vw}+E_c+E_{nuc}, +E=\sum_{tu}{}^{c}F_t^uD_t^u+\frac{1}{2}\sum_{tuvw}v^{uw}_{tv}D_{tv}^{uw}+E_c+E_{nuc}, \end{equation} with \begin{equation} \begin{aligned} - E_c=&\sum_j[h^j_j+{}^cF_{jj}],\\ - {}^cF_{rs} =& h^s_r+\sum_j[(2v^{sj}_{rj}-v^{js}_{rj})], + E_c=&\sum_j[h^j_j+{}^cF_j^j],\\ + {}^cF_r^s =& h^s_r+\sum_j[(2v^{sj}_{rj}-v^{js}_{rj})], \end{aligned} \end{equation} -$E_c$ is the closed shell electronic energy, $\bf{{}^cF}$ is the closed shell part of Fock matrix, and 1-particle density matrix $\bf{D}_{tu}$ and symmetrized 2-particle density matrix $\bf{D}_{tu,vw}$ are defined as +$E_c$ is the closed shell electronic energy, $\bf{{}^cF}$ is the closed shell part of Fock matrix, and 1-particle density matrix $\bf{{}^1D}$ and symmetrized 2-particle density matrix $\bf{{}^2D}$ are defined as \begin{equation} \begin{aligned} - D_{tu} =& \sum_{IJ} c_Ic_J<\Phi_I|\hat{E}_{tu}|\Phi_J>,\\ - D_{tu,vw} =& \sum_{IJ} c_Ic_J<\Phi_I|\frac{1}{2}[\hat{E}_{tu,vw}+\hat{E}_{ut,vw}]|\Phi_J>. + {}^1D_t^u =& \sum_{IJ} c_Ic_J<\Phi_I|\hat{E}_t^u|\Phi_J>,\\ + {}^2D_{tv}^{uw} =& \sum_{IJ} c_Ic_J<\Phi_I|\frac{1}{2}[\hat{E}_{tv}^{uw}+\hat{E}_{uv}^{tw}]|\Phi_J>, \end{aligned} \end{equation} -Here, the 4-index integral $v^{uw}_{tv}$ is calculated as the density fitted integrals, as mentioned in previous chapter, +with $\hat{E}_{tv}^{uw}$ as the 2-electron excitation operator. In order to simplify the expression, the ${}^1D_v^u$ is written as $D_v^u$, and ${}^2D_{tv}^{uw}$ is written as $D_{tv}^{uw}$ in follow. Here, the 4-index integral $v^{uw}_{tv}$ is calculated as the density fitted integrals, as mentioned in previous chapter, \begin{equation} \begin{aligned} v^{uw}_{tv} =& v^{uL}_t v^{wL}_v,\\ @@ -400,21 +400,21 @@ \section{Augmented Hessian} \end{equation} Here, $\bf{g}$ is calculated from \begin{equation} - g_{rk} = (\frac{\partial E}{\partial R_{rk}})_{\bf{R = \bf{0}}} = 2(A_{rk}-A_{kr}) = 0, + g_r^k = (\frac{\partial E}{\partial R_r^k})_{\bf{R = \bf{0}}} = 2(A_r^k-A_k^r) = 0, \end{equation} -where $\bf{A}_{rk}$ is defined as +where $\bf{A}_r^k$ is defined as \begin{equation} \begin{aligned} - A_{ri}=&2F_{ri},\\ - A_{ru}=&\sum_v {}^cF_{rv}D_{vu} + \sum_{tvw}v^{tw}_{rv}D_{tu,vw},\\ - A_{ra}=&0,\\ + A_r^i=&2F_r^i,\\ + A_r^u=&\sum_v {}^cF_r^v D_v^u + \sum_{tvw}v^{tw}_{rv}D_{tv}^{uw},\\ + A_r^a=&0,\\ \end{aligned} \end{equation} with \begin{equation} - F_{rs} = {}^cF_{rs} + \sum_{tu}D_{tu}[v^{su}_{rt}-\frac{1}{2}v^{ts}_{ru}]. + F_r^s = {}^cF_r^s + \sum_{tu}D_t^u[v^{su}_{rt}-\frac{1}{2}v^{ts}_{ru}]. \end{equation} -Since matrix $\bf{g}$ is asymmetric, $g_{rk}=-g_{kr}$, and we don't need the internal rotation parts of doubly occupied orbitals and virtual orbitals, we exclude the redundant parts of $\bf{g}$ and $\bf{h}$. Thus $\bf{g}$ is a combination of only $[\bf{g}_{tj},\bf{g}_{aj},\bf{g}_{tu}, \bf{g}_{au} ]$. +Since matrix $\bf{g}$ is asymmetric, $g_{rk}=-g_{kr}$, and we don't need the internal rotation parts of doubly occupied orbitals and virtual orbitals, we exclude the redundant parts of $\bf{g}$ and $\bf{h}$. Thus $\bf{g}$ is a combination of only $[\bf{g}_t^j,\bf{g}_a^j,\bf{g}_t^u, \bf{g}_a^u ]$. We search for the value of $\lambda$ with a combination method of linear search and logarithmic bisection search: \begin{equation} @@ -431,39 +431,39 @@ \section{Hessian Approximation} \subsection{First Order Approximation} We adopt the Super-CI optimization approximation\cite{SCI1989}, in which \begin{equation} -\hat{H}^{eff}=\sum_{pq}F_{pq}\hat{E}_{pq}, +\hat{H}^{eff}=\sum_{pq}F_p^q \hat{E}_p^q, \end{equation} \begin{equation} E^{(0)}=<0|\hat{H}^{eff}|0>, \end{equation} \begin{equation} -{}^{SCI}H_{rk,sl}=2. +{}^{SCI}H_{rs}^{kl}=2. \end{equation} More specifically, \begin{equation} \begin{aligned} - {}^{SCI}H_{ai,bj} =& 4(\delta_{ij}F_{ab}-\delta_{ab}F_{ij}),\\ - {}^{SCI}H_{ai,bu} =& -2\delta_{ab}F_{iv}D_{vu},\\ - {}^{SCI}H_{ai,uj} =& \delta_{ij}(4F_{au}-2F_{av}D_{vu}),\\ - {}^{SCI}H_{ti,bu} =& 0,\\ - {}^{SCI}H_{ti,uj} =& (2D_{tu}-4\delta_{tu}) F_{ij}\\ - &+2\delta_{ij}[2F_{tu}-(D_{tu,vw}-D_{tu}D_{vw})F_{vw}\\ - &-D_{tv}F_{vu}-F_{tv}D_{vu}],\\ - {}^{SCI}H_{at,bu} =&2\delta_{ab}(D_{tu,vw}-D_{tu}D_{vw})F_{vw} + 2D_{tu}F_{ab}. + {}^{SCI}H_{ab}^{ij} =& 4(\delta_{ij}F_a^b-\delta_{ab}F_i^j),\\ + {}^{SCI}H_{ab}^{iu} =& -2\delta_{ab}F_i^vD_v^u,\\ + {}^{SCI}H_{au}^{ij} =& \delta_{ij}(4F_a^u-2F_a^vD_v^u),\\ + {}^{SCI}H_{tb}^{iu} =& 0,\\ + {}^{SCI}H_{tu}^{ij} =& (2D_t^u-4\delta_{tu}) F_i^j\\ + &+2\delta_{ij}[2F_t^u-(D_{tv}^{uw}-D_t^uD_v^w)F_v^w\\ + &-D_t^vF_v^u-F_t^vD_v^u],\\ + {}^{SCI}H_{ab}^{tu} =&2\delta_{ab}(D_{tv}^{uw}-D_t^uD_v^w)F_v^w + 2D_t^uF_a^b. \end{aligned} \end{equation} \subsection{Second Order Approximation} In general, the second-order Hessian matrix elements are calculated as \begin{equation} - {}^{SO}H_{rk,sl} = (1-\tau_{rk})(1-\tau_{sl})[2G^{kl}_{rs}-\delta_{kl}(A_{rs}+A_{sr})], + {}^{SO}H_{rs}^{kl} = (1-\tau_{rk})(1-\tau_{sl})[2G^{kl}_{rs}-\delta_{kl}(A_r^s+A_s^r)], \end{equation} in which $\tau_{rk}, \tau_{sl}$ is the permutation operator, matrices $\bf{G}$ are \begin{equation} \begin{aligned} -G^{ij}_{rs} =& 2[F_{rs}\delta_{ij}+L^{ij}_{rs}],\\ -G^{tj}_{rs} =& D_{tv}L^{vj}_{rs} = G^{jt}_{sr},\\ -G^{tu}_{rs} =& {}^cF_{rs}D_{tu} + [v^{sw}_{rv}D_{tu,vw}+2v^{vw}_{rs}D_{tv,uw}],\\ +G^{ij}_{rs} =& 2[F_r^s\delta_{ij}+L^{ij}_{rs}],\\ +G^{tj}_{rs} =& D_t^vL^{vj}_{rs} = G^{jt}_{sr},\\ +G^{tu}_{rs} =& {}^cF_r^sD_t^u + [v^{sw}_{rv}D_{tv}^{uw}+2v^{vw}_{rs}D_{tu}^{vw}],\\ \end{aligned} \end{equation} where @@ -475,17 +475,17 @@ \subsection{Combined Second-Order and Super-CI Hessian Approximation} By default, the SO-SCI Hessian matrix \cite{kreplinMCSCF2020} is approximated as below: \begin{equation} \begin{aligned} -{}^{SO-SCI}H_{ai,bj} =& {}^{SCI}H_{ai,bj},\\ -{}^{SO-SCI}H_{ai,bu} =& {}^{SCI}H_{ai,bu},\\ -{}^{SO-SCI}H_{ai,uj} =& {}^{SCI}H_{ai,uj},\\ -{}^{SO-SCI}H_{ti,bu} =& {}^{SO}H_{ti,bu},\\ -{}^{SO-SCI}H_{ti,uj} =& {}^{SO}H_{ti,uj},\\ -{}^{SO-SCI}H_{at,bu} =& {}^{SO}H_{at,bu}.\\ +{}^{SO-SCI}H_{ab}^{ij} =& {}^{SCI}H_{ab}^{ij},\\ +{}^{SO-SCI}H_{ab}^{iu} =& {}^{SCI}H_{ab}^{iu},\\ +{}^{SO-SCI}H_{au}^{ij} =& {}^{SCI}H_{au}^{ij},\\ +{}^{SO-SCI}H_{tb}^{iu} =& {}^{SO}H_{tb}^{iu},\\ +{}^{SO-SCI}H_{tu}^{ij} =& {}^{SO}H_{tu}^{ij},\\ +{}^{SO-SCI}H_{ab}^{tu} =& {}^{SO}H_{ab}^{tu}.\\ \end{aligned} \end{equation} If the $\bf{SO\_SCI\_origin}$ option is set to be $false$, \begin{equation} - {}^{SO-SCI}H_{at,bu} = {}^{SCI}H_{at,bu}, + {}^{SO-SCI}H_{ab}^{tu} = {}^{SCI}H_{ab}^{tu}, \end{equation} and the rest blocks of Hessian matrix remain the same. 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zuUCus^YJc|eSPSI>93gfhl>8#yYImKUeJ%Ko{gUtvua)E z&UvdF5bdMA`u{oy=itV5w^@Hp=PEfb{$k?Vyt=5F;rFqqYkKhZnBUW*{aH1_ z*c+?fLyDFQGi}+99b}oo5}Y8l!u`5i$Z{+8ErR-trO#@v6o1_fEL|L?Pt#}GwKL}K zFRp;er{vDOd|k9_>6~@?;h*=VrPfw=ht8hI|DSoAMdthIH~m@VxeP50xl~nM{oS|# DpE2^p diff --git a/docs/equations/equations.tex b/docs/equations/equations.tex index 29f6120..93ac63d 100644 --- a/docs/equations/equations.tex +++ b/docs/equations/equations.tex @@ -327,10 +327,15 @@ \section{Orbital Rotation} \begin{equation} \begin{aligned} \exp(\hat{R}) &= 1+\hat{R}+\frac{1}{2!}\hat{R}^2+ \cdots=\hat{U}, \\ - \forall \hat{R} &= \sum_{r\mathchar"313E k}R_r^k(\hat{E}_r^k-\hat{E}_k^r), \bf{R}=-\bf{R}^{\dagger},\\ + \hat{R} &= \sum_{r\mathchar"313E k}R_r^k(\hat{E}_k^r-\hat{E}_r^k), \\ + \hat{U} &= \sum U_r^s\hat{E}_s^r, \\ + \bf{U} \bf{U}^\dagger &= \bf{I}, \forall \bf{R}=-\bf{R}^{\dagger},\\ \end{aligned} \end{equation} -In which $\hat{E}_r^k$ is the singlet excitation operator. $R_r^k$ is the element of matrix $\bf{R}$, here we let it be real, thus $\bf{R}$ matrix is an antisymmetric matrix, with $R_r^k=-R_k^r$. Mathemetically it can be proved that the transforming matrix $\bf{U}$ is unitary. +In which $\hat{E}_k^r$ is the singlet excitation operator $(\hat{a}_{r\alpha}^{\dagger}\hat{a}_{k\alpha}+\hat{a}_{r\beta}^{\dagger}\hat{a}_{k\beta} )$. +$R_r^k$ is the element of matrix $\bf{R}$, $U_r^s$ is the element of matrix $\bf{U}$, +here we let it be real, thus $\bf{R}$ matrix is an antisymmetric matrix, with $R_r^k=-R_k^r$. +Mathemetically it can be proved that the transforming matrix $\bf{U}$ is unitary. \section{MCSCF} The energy expectation value of the wavefunction is be given by @@ -342,40 +347,47 @@ \section{MCSCF} &= E_0+\bf{g}^T\bf{x} +\frac{1}{2} \bf{x}^T\bf{hx}+ \cdots.\\ \end{aligned} \end{equation} -Here, the orbital transformation parameters $\bf{R}$ is expressed as vector $\bf{x}$, the linear coefficients as gradient vector $\bf{g}$, the quadratic coefficients as matrix $\bf{h}$. When terms after the quadratic terms truncated, to minimize the energy expectation value, the Lagrangian equation as known as the Newton-Raphson equation is +Here, the orbital transformation parameters $\bf{R}$ is expressed as vector $\bf{x}$, +the linear coefficients as gradient vector $\bf{g}$, +the quadratic coefficients as matrix $\bf{h}$. When terms after the quadratic terms truncated, +to minimize the energy expectation value, the Lagrangian equation as known as the Newton-Raphson equation is \begin{equation} \frac{\partial}{\partial \bf{x}}(\bf{g}^T\bf{x}+\frac{1}{2}\bf{x}^T\bf{hx})= \bf{g}+\bf{hx} =0. \end{equation} In the end, expectation energy $E$ is calculated with transformed orbital coefficients and active orbital one- and two-particle density matrices \begin{equation} -E=\sum_{tu}{}^{c}F_t^uD_t^u+\frac{1}{2}\sum_{tuvw}v^{uw}_{tv}D_{tv}^{uw}+E_c+E_{nuc}, +E=\pre{^c}F_t^uD_t^u+\frac{1}{2}v^{uw}_{tv}D_{tv}^{uw}+E_c+E_{nuc}, \end{equation} with \begin{equation} \begin{aligned} - E_c=&\sum_j[h^j_j+{}^cF_j^j],\\ - {}^cF_r^s =& h^s_r+\sum_j[(2v^{sj}_{rj}-v^{js}_{rj})], + E_c=&h^j_j+\pre{^c}F_j^j,\\ + \pre{^c}F_r^s =& h^s_r+(2v^{sj}_{rj}-v^{js}_{rj}), \end{aligned} \end{equation} -$E_c$ is the closed shell electronic energy, $\bf{{}^cF}$ is the closed shell part of Fock matrix, and 1-particle density matrix $\bf{{}^1D}$ and symmetrized 2-particle density matrix $\bf{{}^2D}$ are defined as +$E_c$ is the closed shell electronic energy, $\bf{\pre{^c}F}$ is the closed shell part of Fock matrix, +and 1-particle density matrix $\bf{\pre{^1}D}$ and symmetrized 2-particle density matrix $\bf{\pre{^2}D}$ are defined as \begin{equation} \begin{aligned} - {}^1D_t^u =& \sum_{IJ} c_Ic_J<\Phi_I|\hat{E}_t^u|\Phi_J>,\\ - {}^2D_{tv}^{uw} =& \sum_{IJ} c_Ic_J<\Phi_I|\frac{1}{2}[\hat{E}_{tv}^{uw}+\hat{E}_{uv}^{tw}]|\Phi_J>, + \pre{^1}D_t^u =& c_Ic_J<\Phi_I|\hat{E}^t_u|\Phi_J>,\\ + \pre{^2}D_{tv}^{uw} =& c_Ic_J<\Phi_I|\frac{1}{2}[\hat{E}^{tv}_{uw}+\hat{E}^{uv}_{tw}]|\Phi_J>, \end{aligned} \end{equation} -with $\hat{E}_{tv}^{uw}$ as the 2-electron excitation operator. In order to simplify the expression, the ${}^1D_v^u$ is written as $D_v^u$, and ${}^2D_{tv}^{uw}$ is written as $D_{tv}^{uw}$ in follow. Here, the 4-index integral $v^{uw}_{tv}$ is calculated as the density fitted integrals, as mentioned in previous chapter, +with $\hat{E}_{tv}^{uw}$ as the 2-electron excitation operator. In order to simplify the expression, +the $\pre{^1}D_v^u$ is written as $D_v^u$, and $\pre{^2}D_{tv}^{uw}$ is written as $D_{tv}^{uw}$ in follow. +Here, the 4-index integral $v^{uw}_{tv}$ is calculated as the density fitted integrals, as mentioned in previous chapter, \begin{equation} \begin{aligned} v^{uw}_{tv} =& v^{uL}_t v^{wL}_v,\\ - v^{uL}_t =& v^{\nu L}_{\mu} C^t_{\mu} C^u_{\nu}.\\ + v^{uL}_t =& v^{\nu L}_{\mu} C_t^{\dagger \mu} C^u_{\nu}.\\ \end{aligned} \end{equation} Likewise, other four-index integrals in this chapter are calculated in the same way. \section{Augmented Hessian} -In order to make the coefficients transforming step smaller and more robust, a level-shift $\epsilon$ is introduced to control the step $\bf{x}$ \cite{augmentedHessian1981} +In order to make the coefficients transforming step smaller and more robust, +a level-shift $\epsilon$ is introduced to control the step $\bf{x}$ \cite{augmentedHessian1981} \begin{equation} \bf{g}+(\bf{h}+\epsilon \bf{I})\bf{x}=0, \end{equation} @@ -406,15 +418,18 @@ \section{Augmented Hessian} \begin{equation} \begin{aligned} A_r^i=&2F_r^i,\\ - A_r^u=&\sum_v {}^cF_r^v D_v^u + \sum_{tvw}v^{tw}_{rv}D_{tv}^{uw},\\ + A_r^u=& \pre{^c}F_r^v D_v^u + v^{tw}_{rv}D_{tv}^{uw},\\ A_r^a=&0,\\ \end{aligned} \end{equation} with \begin{equation} - F_r^s = {}^cF_r^s + \sum_{tu}D_t^u[v^{su}_{rt}-\frac{1}{2}v^{ts}_{ru}]. + F_r^s = \pre{^c}F_r^s + D_t^u[v^{su}_{rt}-\frac{1}{2}v^{ts}_{ru}], \end{equation} -Since matrix $\bf{g}$ is asymmetric, $g_{rk}=-g_{kr}$, and we don't need the internal rotation parts of doubly occupied orbitals and virtual orbitals, we exclude the redundant parts of $\bf{g}$ and $\bf{h}$. Thus $\bf{g}$ is a combination of only $[\bf{g}_t^j,\bf{g}_a^j,\bf{g}_t^u, \bf{g}_a^u ]$. +the $\bf{F}$ matrix denotes the generalized Fock matrix calculated with density matrices. +Since matrix $\bf{g}$ is asymmetric, $g_{rk}=-g_{kr}$, and we don't need the internal rotation parts of doubly occupied orbitals and virtual orbitals, +we exclude the redundant parts of $\bf{g}$ and $\bf{h}$. + Thus $\bf{g}$ is a combination of only $[\bf{g}_t^j,\bf{g}_a^j,\bf{g}_t^u, \bf{g}_a^u ]$. We search for the value of $\lambda$ with a combination method of linear search and logarithmic bisection search: \begin{equation} @@ -423,7 +438,8 @@ \section{Augmented Hessian} \lambda=&\exp{(\ln{small\lambda}+(\ln{big\lambda}-\ln{small\lambda}) * bisecdamp)}. \end{aligned} \end{equation} -If there are both tested smallest and biggest limits in one iteration search for $\lambda$, we adopt the linear search with the norm of both limit $\bf{x}$, otherwise, we use either the upper and lower boundaries value(by default set to be 1000 and 1) and the tested $\lambda$ to do the logarithmic bisection search. +If there are both tested smallest and biggest limits in one iteration search for $\lambda$, we adopt the linear search with the norm of both limit $\bf{x}$, +otherwise, we use either the upper and lower boundaries value(by default set to be 1000 and 1) and the tested $\lambda$ to do the logarithmic bisection search. \section{Hessian Approximation} @@ -437,33 +453,33 @@ \subsection{First Order Approximation} E^{(0)}=<0|\hat{H}^{eff}|0>, \end{equation} \begin{equation} -{}^{SCI}H_{rs}^{kl}=2. +\pre{^{SCI}}H_{rs}^{kl}=2. \end{equation} More specifically, \begin{equation} \begin{aligned} - {}^{SCI}H_{ab}^{ij} =& 4(\delta_{ij}F_a^b-\delta_{ab}F_i^j),\\ - {}^{SCI}H_{ab}^{iu} =& -2\delta_{ab}F_i^vD_v^u,\\ - {}^{SCI}H_{au}^{ij} =& \delta_{ij}(4F_a^u-2F_a^vD_v^u),\\ - {}^{SCI}H_{tb}^{iu} =& 0,\\ - {}^{SCI}H_{tu}^{ij} =& (2D_t^u-4\delta_{tu}) F_i^j\\ + \pre{^{SCI}}H_{ab}^{ij} =& 4(\delta_{ij}F_a^b-\delta_{ab}F_i^j),\\ + \pre{^{SCI}}H_{ab}^{iu} =& -2\delta_{ab}F_i^vD_v^u,\\ + \pre{^{SCI}}H_{au}^{ij} =& \delta_{ij}(4F_a^u-2F_a^vD_v^u),\\ + \pre{^{SCI}}H_{tb}^{iu} =& 0,\\ + \pre{^{SCI}}H_{tu}^{ij} =& (2D_t^u-4\delta_{tu}) F_i^j\\ &+2\delta_{ij}[2F_t^u-(D_{tv}^{uw}-D_t^uD_v^w)F_v^w\\ &-D_t^vF_v^u-F_t^vD_v^u],\\ - {}^{SCI}H_{ab}^{tu} =&2\delta_{ab}(D_{tv}^{uw}-D_t^uD_v^w)F_v^w + 2D_t^uF_a^b. + \pre{^{SCI}}H_{ab}^{tu} =&2\delta_{ab}(D_{tv}^{uw}-D_t^uD_v^w)F_v^w + 2D_t^uF_a^b. \end{aligned} \end{equation} \subsection{Second Order Approximation} In general, the second-order Hessian matrix elements are calculated as \begin{equation} - {}^{SO}H_{rs}^{kl} = (1-\tau_{rk})(1-\tau_{sl})[2G^{kl}_{rs}-\delta_{kl}(A_r^s+A_s^r)], + \pre{^{SO}}H_{rs}^{kl} = (1-\perm{rk})(1-\perm{sl})[2G^{kl}_{rs}-\delta_{kl}(A_r^s+A_s^r)], \end{equation} -in which $\tau_{rk}, \tau_{sl}$ is the permutation operator, matrices $\bf{G}$ are +matrices $\bf{G}$ are defined as \begin{equation} \begin{aligned} G^{ij}_{rs} =& 2[F_r^s\delta_{ij}+L^{ij}_{rs}],\\ G^{tj}_{rs} =& D_t^vL^{vj}_{rs} = G^{jt}_{sr},\\ -G^{tu}_{rs} =& {}^cF_r^sD_t^u + [v^{sw}_{rv}D_{tv}^{uw}+2v^{vw}_{rs}D_{tu}^{vw}],\\ +G^{tu}_{rs} =& \pre{^c}F_r^sD_t^u + [v^{sw}_{rv}D_{tv}^{uw}+2v^{vw}_{rs}D_{tu}^{vw}],\\ \end{aligned} \end{equation} where @@ -475,17 +491,17 @@ \subsection{Combined Second-Order and Super-CI Hessian Approximation} By default, the SO-SCI Hessian matrix \cite{kreplinMCSCF2020} is approximated as below: \begin{equation} \begin{aligned} -{}^{SO-SCI}H_{ab}^{ij} =& {}^{SCI}H_{ab}^{ij},\\ -{}^{SO-SCI}H_{ab}^{iu} =& {}^{SCI}H_{ab}^{iu},\\ -{}^{SO-SCI}H_{au}^{ij} =& {}^{SCI}H_{au}^{ij},\\ -{}^{SO-SCI}H_{tb}^{iu} =& {}^{SO}H_{tb}^{iu},\\ -{}^{SO-SCI}H_{tu}^{ij} =& {}^{SO}H_{tu}^{ij},\\ -{}^{SO-SCI}H_{ab}^{tu} =& {}^{SO}H_{ab}^{tu}.\\ +\pre{^{SO-SCI}}H_{ab}^{ij} =& \pre{^{SCI}}H_{ab}^{ij},\\ +\pre{^{SO-SCI}}H_{ab}^{iu} =& \pre{^{SCI}}H_{ab}^{iu},\\ +\pre{^{SO-SCI}}H_{au}^{ij} =& \pre{^{SCI}}H_{au}^{ij},\\ +\pre{^{SO-SCI}}H_{tb}^{iu} =& \pre{^{SO}}H_{tb}^{iu},\\ +\pre{^{SO-SCI}}H_{tu}^{ij} =& \pre{^{SO}}H_{tu}^{ij},\\ +\pre{^{SO-SCI}}H_{ab}^{tu} =& \pre{^{SO}}H_{ab}^{tu}.\\ \end{aligned} \end{equation} If the $\bf{SO\_SCI\_origin}$ option is set to be $false$, \begin{equation} - {}^{SO-SCI}H_{ab}^{tu} = {}^{SCI}H_{ab}^{tu}, + \pre{^{SO-SCI}}H_{ab}^{tu} = \pre{^{SCI}}H_{ab}^{tu}, \end{equation} and the rest blocks of Hessian matrix remain the same. 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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, +R^i_a &= < \pre{^A}\Phi^i_a |\op H_N e^{\op T_A} | \pre{^A} \Phi >_C - \left( < \pre{^A}\Phi^i_a | e^{\op T_B} | \pre{^B}\Phi ><\pre{^B}\Phi | \op H_N e^{\op T_A} | \pre{^A} \Phi> \right)_C \NL + &\equiv < \pre{^A}\Phi^i_a | \op H_N e^{\op T_A} | \pre{^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, +R^{ij}_{ab} &= <\pre{^A}\Phi^{ij}_{ab} |\op H_N e^{\op T_A}| \pre{^A} \Phi>_C - \left( <\pre{^A} \Phi^{ij}_{ab} |e^{\op T_B}| \pre{^B} \Phi><\pre{^B}\Phi |\op H_N e^{\op T_A}| \pre{^A}\Phi> \right)_C \NL + &-\ASop{ij}{ab} \Big[ <\pre{^A} \Phi^i_a |e^{\op T_A}| \pre{^A}\Phi> \left( <\pre{^A}\Phi^j_b |e^{\op T_B}| \pre{^B}\Phi> <\pre{^B}\Phi |\op H_N e^{\op T_A}| \pre{^A}\Phi> \right)_C \NL + &- \op R(ia) <\pre{^B} \Phi^i_a |e^{\op T_B}| \pre{^B}\Phi> \left( <\pre{^A}\Phi^j_b |e^{\op T_B}| \pre{^B}\Phi> <\pre{^B}\Phi |\op H_N e^{\op T_A}| \pre{^A}\Phi> \right)_C \Big] \NL + &\equiv <\pre{^A}\Phi^{ij}_{ab} |\op H_N e^{\op T_A}| \pre{^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: From 0aa76953c981402b38670136f0035d19bbf47c66 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Tue, 28 May 2024 19:24:39 +0200 Subject: [PATCH 06/44] Set development version --- CHANGELOG.md | 10 ++++++++++ Project.toml | 2 +- src/ElemCo.jl | 2 +- 3 files changed, 12 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 16e779d..86ffcd4 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,15 @@ # Release notes +## Unreleased + +### Breaking + +### Changed + +### Added + +### Fixed + ## Version [v0.12.0] - 2024.05.28 ### Breaking diff --git a/Project.toml b/Project.toml index d4b7926..408a7d3 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "ElemCo" uuid = "094d408e-8508-40f4-9646-a254980d91ac" authors = ["Daniel Kats and contributors"] -version = "0.12.0" +version = "0.12.0+" [deps] AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a" diff --git a/src/ElemCo.jl b/src/ElemCo.jl index 8ed59ef..60e5cd1 100644 --- a/src/ElemCo.jl +++ b/src/ElemCo.jl @@ -81,7 +81,7 @@ export @transform_ints, @write_ints, @dfints, @freeze_orbs, @rotate_orbs, @show_ export @dfhf, @dfuhf, @cc, @dfcc, @bohf, @bouhf, @dfmcscf export @import_matrix -const __VERSION__ = "0.12.0" +const __VERSION__ = "0.12.0+" """ __init__() From 0f6fc20670e6272bf445433b583c7c31bdcea277 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Fri, 7 Jun 2024 14:56:14 +0200 Subject: [PATCH 07/44] Add molden export The energies and occupations are not exported yet --- docs/make.jl | 3 +- docs/src/molden.md | 21 +++++ src/ElemCo.jl | 75 ++++++++++------ src/bohf.jl | 20 ++--- src/dfhf.jl | 6 +- src/dump.jl | 16 ++-- src/ecinfos.jl | 4 +- src/fockfactory.jl | 4 +- src/interfaces/interfaces.jl | 16 +++- src/interfaces/molden.jl | 160 +++++++++++++++++++++++++++++++++++ src/interfaces/molpro.jl | 10 +-- src/orbtools.jl | 5 +- src/system/basiscenter.jl | 25 +++++- src/system/basisset.jl | 23 ++++- src/utils.jl | 52 ++++++------ 15 files changed, 351 insertions(+), 89 deletions(-) create mode 100644 docs/src/molden.md create mode 100644 src/interfaces/molden.jl diff --git a/docs/make.jl b/docs/make.jl index 13cd565..61a6664 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -56,7 +56,8 @@ makedocs( "tensortools.md", "utils.md", "interfaces.md", - "molpro.md" + "molpro.md", + "molden.md" ], "release-notes.md", ], diff --git a/docs/src/molden.md b/docs/src/molden.md new file mode 100644 index 0000000..b6652c3 --- /dev/null +++ b/docs/src/molden.md @@ -0,0 +1,21 @@ +# Molden Interface + +```@docs +ElemCo.MoldenInterface +``` + +## Exported functions and types + +```@autodocs +Modules = [ElemCo.MoldenInterface] +Private = false +Order = [:function, :type, :macro, :constant] +``` + +## Internal functions and types + +```@autodocs +Modules = [ElemCo.MoldenInterface] +Public = false +Order = [:function, :type, :macro, :constant] +``` diff --git a/src/ElemCo.jl b/src/ElemCo.jl index 60e5cd1..599fbf2 100644 --- a/src/ElemCo.jl +++ b/src/ElemCo.jl @@ -39,6 +39,7 @@ include("dfdump.jl") include("dfmcscf.jl") include("interfaces/molpro.jl") +include("interfaces/molden.jl") include("interfaces/interfaces.jl") try @@ -76,10 +77,10 @@ using .Interfaces export @mainname, @print_input export @loadfile, @savefile, @copyfile -export @ECinit, @tryECinit, @set, @opt, @reset, @run, @method2string +export @ECinit, @tryECinit, @set, @opt, @reset, @run, @var2string export @transform_ints, @write_ints, @dfints, @freeze_orbs, @rotate_orbs, @show_orbs export @dfhf, @dfuhf, @cc, @dfcc, @bohf, @bouhf, @dfmcscf -export @import_matrix +export @import_matrix, @export_molden const __VERSION__ = "0.12.0+" @@ -178,8 +179,10 @@ orbs = @loadfile("C_Am") ``` """ macro loadfile(filename) + strfilename=replace("$filename", " " => "") return quote - load($(esc(:EC)), $(esc(filename))) + strfilename = @var2string($(esc(filename)), $(esc(strfilename))) + load($(esc(:EC)), strfilename) end end @@ -194,8 +197,10 @@ end """ macro savefile(filename, arr, kwargs...) ekwa = [esc(a) for a in kwargs] + strfilename=replace("$filename", " " => "") return quote - save!($(esc(:EC)), $(esc(filename)), $(esc(arr)); $(ekwa...)) + strfilename = @var2string($(esc(filename)), $(esc(strfilename))) + save!($(esc(:EC)), strfilename, $(esc(arr)); $(ekwa...)) end end @@ -209,8 +214,12 @@ end """ macro copyfile(from_file, to_file, kwargs...) ekwa = [esc(a) for a in kwargs] + strfrom=replace("$from_file", " " => "") + strto=replace("$to_file", " " => "") return quote - copy_file!($(esc(:EC)), $(esc(from_file)), $(esc(to_file)); $(ekwa...)) + strfrom = @var2string($(esc(from_file)), $(esc(strfrom))) + strto = @var2string($(esc(to_file)), $(esc(strto))) + copy_file!($(esc(:EC)), strfrom, strto; $(ekwa...)) end end @@ -353,37 +362,37 @@ macro run(method, kwargs...) end """ - @method2string(method, strmethod="") + @var2string(var, strvar="") - Return string representation of `method`. + Return string representation of `var`. - If `method` is a String variable, return the value of the variable. - Otherwise, return the string representation of `method` (or `strmethod` if provided). + If `var` is a String variable, return the value of the variable. + Otherwise, return the string representation of `var` (or `strvar` if provided). # Examples ```julia -julia> @method2string(CCSD) +julia> @var2string(CCSD) "CCSD" julia> CCSD = "UCCSD"; -julia> @method2string(CCSD) +julia> @var2string(CCSD) "UCCSD" ``` """ -macro method2string(method, strmethod="") - if strmethod == "" - strmethod = replace("$method", " " => "") +macro var2string(var, strvar="") + if strvar == "" + strvar = replace("$var", " " => "") end - varmethod = :($(esc(method))) + valvar = :($(esc(var))) return quote isvar = [false] - try @assert(typeof($(esc(method))) <: AbstractString) + try @assert(typeof($(esc(var))) <: AbstractString) isvar[1] = true catch end if isvar[1] - $varmethod + $valvar else - $(esc(strmethod)) + $(esc(strvar)) end end end @@ -467,7 +476,7 @@ macro cc(method, kwargs...) if kwarg_provided_in_macro(kwargs, :fcidump) return quote $(esc(:@tryECinit)) - strmethod = @method2string($(esc(method)), $(esc(strmethod))) + strmethod = @var2string($(esc(method)), $(esc(strmethod))) ccdriver($(esc(:EC)), strmethod; $(ekwa...)) end else @@ -476,7 +485,7 @@ macro cc(method, kwargs...) if !fd_exists($(esc(:EC)).fd) $(esc(:@dfints)) end - strmethod = @method2string($(esc(method)), $(esc(strmethod))) + strmethod = @var2string($(esc(method)), $(esc(strmethod))) ccdriver($(esc(:EC)), strmethod; fcidump="", $(ekwa...)) end end @@ -506,7 +515,7 @@ macro dfcc(method="svd-dcsd") strmethod=replace("$method", " " => "") return quote $(esc(:@tryECinit)) - strmethod = @method2string($(esc(method)), $(esc(strmethod))) + strmethod = @var2string($(esc(method)), $(esc(strmethod))) dfccdriver($(esc(:EC)), strmethod) end end @@ -573,7 +582,7 @@ macro transform_ints(type="") error("No FCIDump found.") end CMOr = load($(esc(:EC)), $(esc(:EC)).options.wf.orb) - strtype = @method2string($(esc(type)), $(esc(strtype))) + strtype = @var2string($(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 strtype == "" @@ -670,16 +679,32 @@ macro show_orbs(range=nothing) end """ - @import_matrix(file) + @import_matrix(filename) Import matrix from file `file`. The type of the matrix is determined automatically. """ -macro import_matrix(file) +macro import_matrix(filename) + strfilename=replace("$filename", " " => "") return quote $(esc(:@tryECinit)) - import_matrix($(esc(:EC)), $(esc(file))) + strfilename = @var2string($(esc(filename)), $(esc(strfilename))) + import_matrix($(esc(:EC)), strfilename) end end + +""" + @export_molden(filename) + + Export current orbitals to Molden file `filename`. +""" +macro export_molden(filename) + strfilename=replace("$filename", " " => "") + return quote + strfilename = @var2string($(esc(filename)), $(esc(strfilename))) + export_molden_orbitals($(esc(:EC)), strfilename) + end +end + end #module diff --git a/src/bohf.jl b/src/bohf.jl index 6561363..4e770a2 100644 --- a/src/bohf.jl +++ b/src/bohf.jl @@ -22,7 +22,7 @@ export guess_boorb """ function left_from_right(cMOr) if is_unrestricted_MO(cMOr) - cMOl = Any[0.0, 0.0] + cMOl = AbstractArray[[], []] for ispin = 1:2 cMOl[ispin] = (inv(cMOr[ispin]))' end @@ -76,7 +76,7 @@ function guess_bo_hcore(EC::ECInfo, uhf) if !EC.fd.uhf spins = [:α, :α] end - CMOr_final = Any[0.0, 0.0] + CMOr_final = AbstractArray[[], []] else spins = [:α] end @@ -103,7 +103,7 @@ end 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)] + return AbstractArray[Matrix{Float64}(I, norb, norb), Matrix{Float64}(I, norb, norb)] else return Matrix{Float64}(I, norb, norb) end @@ -156,10 +156,10 @@ 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] + ϵ = AbstractArray[[], []] + den4temp = AbstractArray[[], []] + cMOr_out = AbstractArray[[], []] + cMOl_out = AbstractArray[[], []] for (ispin, sp) = enumerate(['o', 'O']) ϵ[ispin],cMOr_out[ispin] = eigen(fock[ispin]) rotate_eigenvectors_to_real!(cMOr_out[ispin], ϵ[ispin]) @@ -309,7 +309,7 @@ function bouhf(EC::ECInfo) # 1: alpha, 2: beta (cMOs can become complex(?)) cMOl, cMOr = guess_boorb(EC, EC.options.scf.guess, true) t1 = print_time(EC, t1, "guess orbitals", 2) - ϵ = Any[zeros(norb), zeros(norb)] + ϵ = AbstractArray[zeros(norb), zeros(norb)] hsmall = [integ1(EC.fd,:α), integ1(EC.fd,:β)] EHF = 0.0 previousEHF = 0.0 @@ -325,8 +325,8 @@ function bouhf(EC::ECInfo) for it=1:maxit fock = gen_ufock(EC, cMOl, cMOr) t1 = print_time(EC, t1, "generate Fock matrix", 2) - efhsmall = Any[0.0, 0.0] - Δfock = Any[zeros(norb,norb), zeros(norb,norb)] + efhsmall = Number[0.0, 0.0] + Δfock = AbstractArray[zeros(norb,norb), zeros(norb,norb)] var = 0.0 for (ispin, sp) = enumerate(['o', 'O']) den = gen_density_matrix(EC, cMOl[ispin], cMOr[ispin], SP[sp]) diff --git a/src/dfhf.jl b/src/dfhf.jl index 3e938d8..a42afcc 100644 --- a/src/dfhf.jl +++ b/src/dfhf.jl @@ -116,7 +116,7 @@ function dfuhf(EC::ECInfo) cMO = guess_orb(EC,guess) t1 = print_time(EC, t1, "guess orbitals", 2) if !is_unrestricted_MO(cMO) - cMO = Any[cMO, cMO] + cMO = Array{Float64}[cMO, cMO] end ϵ = [zeros(norb), zeros(norb)] hsmall = load(EC, "h_AA") @@ -134,8 +134,8 @@ function dfuhf(EC::ECInfo) fock = gen_dffock(EC,cMO) end t1 = print_time(EC, t1, "generate DF-Fock matrix", 2) - efhsmall = Any[0.0, 0.0] - Δfock = Any[zeros(norb,norb), zeros(norb,norb)] + efhsmall = Float64[0.0, 0.0] + Δfock = Array{Float64}[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]) diff --git a/src/dump.jl b/src/dump.jl index de2fff6..01c94bd 100644 --- a/src/dump.jl +++ b/src/dump.jl @@ -51,7 +51,7 @@ Base.@kwdef mutable struct FDump """ core energy """ int0::Float64 = 0.0 """ header of fcidump file, a dictionary of arrays. """ - head::Dict = Dict() + head::Dict{String,AbstractArray} = Dict{String,AbstractArray}() """`⟨true⟩` use an upper triangular index for last two indices of 2e⁻ integrals.""" triang::Bool = true """`⟨false⟩` a convinience variable, has to coincide with `head["IUHF"][1] > 0`. """ @@ -59,17 +59,17 @@ Base.@kwdef mutable struct FDump end """ - FDump(int2::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict) + FDump(int2::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict{String,AbstractArray}) Spin-free fcidump """ -FDump(int2::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict) = FDump(int2,[],[],[],int1,[],[],int0,head) +FDump(int2::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict{String,AbstractArray}) = FDump(int2,[],[],[],int1,[],[],int0,head) """ - FDump(int2aa::Array{Float64},int2bb::Array{Float64},int2ab::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict) + FDump(int2aa::Array{Float64},int2bb::Array{Float64},int2ab::Array{Float64},int1::Array{Float64},int0::Float64,head::Dict{String,AbstractArray}) 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) +FDump(int2aa::Array{Float64},int2bb::Array{Float64},int2ab::Array{Float64},int1a::Array{Float64},int1b::Array{Float64},int0::Float64,head::Dict{String,AbstractArray}) = FDump([],int2aa,int2bb,int2ab,[],int1a,int1b,int0,head) """ FDump(norb,nelec;ms2=0,isym=1,orbsym=[],uhf=false,simtra=false,triang=true) @@ -192,7 +192,7 @@ end """ function read_header(fdfile) # put some defaults... - head = Dict() + head = Dict{String,AbstractArray}() head["IUHF"] = [0] head["ST"] = [0] variable_name = "" @@ -478,12 +478,12 @@ function read_integrals!(fd::FDump, fdfile::IOStream) end """ - headvar(head::Dict, key::String) + headvar(head::Dict{String,AbstractArray}, 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) +function headvar(head::Dict{String,AbstractArray}, key::String) val = get(head, key, nothing) if isnothing(val) return val diff --git a/src/ecinfos.jl b/src/ecinfos.jl index e292d13..4265678 100644 --- a/src/ecinfos.jl +++ b/src/ecinfos.jl @@ -19,6 +19,8 @@ export isalphaspin, space4spin, spin4space, flipspin include("options.jl") +RangeOrVector = Union{UnitRange{Int},Vector{Int}} + """ ECInfo @@ -76,7 +78,7 @@ Base.@kwdef mutable struct ECInfo <: AbstractECInfo """ files::Dict{String,String} = Dict{String,String}() """ subspaces: 'o'ccupied, 'v'irtual, 'O'ccupied-β, 'V'irtual-β, ':'/'m'/'M' full MO. """ - space::Dict{Char,Any} = Dict{Char,Any}() + space::Dict{Char,RangeOrVector} = Dict{Char,RangeOrVector}() end """ diff --git a/src/fockfactory.jl b/src/fockfactory.jl index 87f5677..6a4bb07 100644 --- a/src/fockfactory.jl +++ b/src/fockfactory.jl @@ -261,7 +261,7 @@ function gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit) occa = EC.space['o'] occb = EC.space['O'] CMOo = [cMO[1][:,occa], cMO[2][:,occb]] - fock = Any[zeros(size(hsmall)), zeros(size(hsmall))] + fock = Array{Float64}[zeros(size(hsmall)), zeros(size(hsmall))] cL = zeros(size(PL,2)) for isp = 1:2 # loop over [α, β] @tensoropt begin @@ -314,7 +314,7 @@ function gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray) occb = EC.space['O'] CMOo = [cMO[1][:,occa], cMO[2][:,occb]] hsmall = load(EC,"h_AA") - fock = Any[zeros(size(hsmall)), zeros(size(hsmall))] + fock = Array{Float64}[zeros(size(hsmall)), zeros(size(hsmall))] μνL = load(EC,"AAL") L = zeros(size(μνL,3)) for isp = 1:2 # loop over [α, β] diff --git a/src/interfaces/interfaces.jl b/src/interfaces/interfaces.jl index 5935a8a..bb6abe9 100644 --- a/src/interfaces/interfaces.jl +++ b/src/interfaces/interfaces.jl @@ -9,8 +9,9 @@ module Interfaces using ..ElemCo.Utils using ..ElemCo.ECInfos using ..ElemCo.MolproInterface: MolproInterface, is_matrop_file +using ..ElemCo.MoldenInterface: MoldenInterface, is_molden_file -export import_matrix +export import_matrix, export_molden_orbitals """ import_matrix(EC::ECInfo, filename::String) @@ -33,4 +34,17 @@ function import_matrix(EC::ECInfo, filename::String) end end +function export_matrix(EC::ECInfo, filename::String, mat::AbstractArray) + error("export_matrix not implemented yet") +end + +""" + export_molden_orbitals(EC::ECInfo, filename::String) + + Export the current orbitals to a Molden file. +""" +function export_molden_orbitals(EC::ECInfo, filename::String) + MoldenInterface.write_molden_orbitals(EC, filename) +end + end # module \ No newline at end of file diff --git a/src/interfaces/molden.jl b/src/interfaces/molden.jl new file mode 100644 index 0000000..dcb1cdc --- /dev/null +++ b/src/interfaces/molden.jl @@ -0,0 +1,160 @@ +""" +Molden interface + +This module provides an interface to Molden to read and write orbitals and other data. +""" +module MoldenInterface +using Unitful, UnitfulAtomic +using AtomsBase +using Printf +using ..ElemCo.Utils +using ..ElemCo.ECInfos +using ..ElemCo.MSystem +using ..ElemCo.BasisSets +using ..ElemCo.OrbTools + +export is_molden_file, write_molden_orbitals + +""" + MOLDEN2LIBCINT_PERMUTATION + + Permutation of the atomic orbitals from the Molden to the libcint order. +""" +const MOLDEN2LIBCINT_PERMUTATION = [ # Molden order: + [1], # s + [1,2,3], # p x,y,z + [5,3,1,2,4], # d 0, +1, -1 , +2, -2 (z^2, xz, yz, x^2-y^2, xy) + [7,5,3,1,2,4,6], # f 0, +1, -1, +2, -2, +3, -3 + [9,7,5,3,1,2,4,6,8], # g 0, +1, -1, +2, -2, +3, -3, +4, -4 + [11,9,7,5,3,1,2,4,6,8,10], # h 0, +1, -1, +2, -2, +3, -3, +4, -4, +5, -5 + [13,11,9,7,5,3,1,2,4,6,8,10,12] # i 0, +1, -1, +2, -2, +3, -3, +4, -4, +5, -5, +6, -6 + ] + +""" + MOLDEN2LIBCINT_PERMUTATION_CART + + Permutation of the atomic orbitals from the Molden to the libcint order for cartesian basis sets. +""" +const MOLDEN2LIBCINT_PERMUTATION_CART = [ # Molden order: + [1], # s + [1,2,3], # p x,y,z + [1,4,5,2,6,3], # d x²,y²,z²,xy,xz,yz + [1,5,6,4,10,7,2,9,8,3], # f x³,y³,z³,xy²,x²y,x²z,xz²,yz²,y²z,xyz + [1,4,5,10,13,11,6,14,15,8,2,7,12,9,3] # g x⁴,y⁴,z⁴,x³y,x³z,xy³,y³z,xz³,yz³,x²y²,x²z²,y²z²,x²yz,xy²z,xyz² + ] +""" + is_molden_file(filename::String) + + Check if the file `filename` is a Molden file. +""" +function is_molden_file(filename::String) + open(filename) do f + for line in eachline(f) + if occursin(r"^\s*\[Molden Format\]", line) + return true + end + end + end + return false +end + +""" + write_molden_orbitals(EC::ECInfo, filename::String) + + Write the current orbitals to a Molden file. +""" +function write_molden_orbitals(EC::ECInfo, filename::String) + basisset = generate_basis(EC, "ao") + order = ao_permutation(EC, true) + orbs = load_orbitals(EC) + open(filename, "w") do f + println(f, "[Molden Format]") + distunit = unit(EC.system[1].position[1]) + if distunit == u"bohr" + println(f, "[Atoms] AU") + else + distunit = u"angstrom" + println(f, "[Atoms] Angs") + end + for (iat,atom) in enumerate(EC.system) + coord = uconvert.(distunit, atom.position)/distunit + @printf(f, "%s %i %i %16.10f %16.10f %16.10f\n", + atomic_symbol(atom), iat, atomic_number(atom), coord[1], coord[2], coord[3]) + end + println(f, "[GTO]") + for ic in center_range(basisset) + println(f, " ", ic, " ", 0) + for ash in basisset.centers[ic].shells + for con in ash.subshells + println(f, " ", subshell_char(ash.l), " ", length(con.exprange)) + # normalize the coefficients + coefs = normalize_contraction(con, ash) + for (i, iex) in enumerate(con.exprange) + @printf(f, "%.10E %.10E\n", ash.exponents[iex], coefs[i]) + end + end + end + println(f) + end + println(f, "[MO]") + if !is_cartesian(basisset) + maxl = max_l(basisset) + maxl > 1 && println(f, "[5D]") + maxl > 2 && println(f, "[7F]") + maxl > 3 && println(f, "[9G]") + maxl > 4 && println(f, "[11H]") + maxl > 5 && println(f, "[13I]") + end + #TODO use correct energies and occupations + if is_unrestricted_MO(orbs) + energies = zeros(size(orbs[1],2)) + occupation = zeros(size(orbs[1],2)) + printmos(f, orbs[1], order, energies, occupation) + printmos(f, orbs[2], order, energies, occupation, "Beta") + else + energies = zeros(size(orbs,2)) + occupation = zeros(size(orbs,2)) + printmos(f, orbs, order, energies, occupation) + end + end +end + +""" + printmos(f, orbs, order, energies, occupation, spin="Alpha") + + Print the molecular orbital coefficients to a Molden file. +""" +function printmos(f, orbs, order, energies, occupation, spin="Alpha") + nmo = size(orbs,2) + for imo = 1:nmo + println(f, " Sym= ", imo, ".1") + println(f, " Ene= ", energies[imo]) + println(f, " Spin= ", spin) + println(f, " Occup= ", occupation[imo]) + for (i, iao) in enumerate(order) + @printf(f, "%i %.15f\n", i, orbs[iao,imo]) + end + end +end + +""" + ao_permutation(EC::ECInfo, back=false) + + Return the permutation of the atomic orbitals from the Molden to the libcint order + such that `μ(molden)[ao_permutation(EC)] = μ(libcint)`. + + If `back` is `true`, the permutation is for the libcint to Molden order. +""" +function ao_permutation(EC::ECInfo, back=false) + basisset = generate_basis(EC, "ao") + permutation = is_cartesian(basisset) ? MOLDEN2LIBCINT_PERMUTATION_CART : MOLDEN2LIBCINT_PERMUTATION + action = back ? invperm : identity + order = Int[] + for ash in basisset + for ish = 1:n_subshells(ash) + append!(order, action(permutation[ash.l+1]) .+ length(order)) + end + end + return order +end +end # module diff --git a/src/interfaces/molpro.jl b/src/interfaces/molpro.jl index 50d6a61..c3246f6 100644 --- a/src/interfaces/molpro.jl +++ b/src/interfaces/molpro.jl @@ -20,11 +20,11 @@ export read_matrop_matrix, import_overlap, import_orbitals const MOLPRO2LIBCINT_PERMUTATION = [ # Molpro order: [1], # s [1,2,3], # p x,y,z - [2,5,1,3,4], # d z^2, xy, xz, x^2-y^2, yz - [6,5,2,3,1,7,4], # f - [7,9,2,5,1,3,6,8,4], # g - [8,5,6,11,2,9,1,3,4,7,10], # h - [7,5,9,11,2,12,10,13,6,8,4,3,1] # i + [2,5,1,3,4], # d 0, -2, +1, +2, -1 (z^2, xy, xz, x^2-y^2, yz) + [6,5,2,3,1,7,4], # f +1, -1, 0, +3, -2, -3, +2 + [7,9,2,5,1,3,6,8,4], # g 0, -2, +1, +4, -1, +2, -4, +3, -3 + [8,5,6,11,2,9,1,3,4,7,10], # h +1, -1, +2, +3, -4, -3, +4, -5, 0, +5, -2 + [7,5,9,11,2,12,10,13,6,8,4,3,1] # i +6, -2, +5, +4, -5, +2, -6, +3, -4, 0, -3, -1, +1 ] """ diff --git a/src/orbtools.jl b/src/orbtools.jl index 1213105..dda46fd 100644 --- a/src/orbtools.jl +++ b/src/orbtools.jl @@ -72,6 +72,7 @@ function guess_orb(EC::ECInfo, guess::Symbol) return load(EC,EC.options.wf.orb) else error("unknown guess type") + return Float64[] end end @@ -114,12 +115,12 @@ function orbital_energies(EC::ECInfo, spincase::Symbol=:α) end """ - is_unrestricted_MO(cMO) + is_unrestricted_MO(cMO::AbstractArray) Return `true` if `cMO` is unrestricted MO coefficients of the form [CMOα, CMOβ]. """ -function is_unrestricted_MO(cMO) +function is_unrestricted_MO(cMO::AbstractArray) if ndims(cMO) == 1 return true elseif ndims(cMO) == 2 diff --git a/src/system/basiscenter.jl b/src/system/basiscenter.jl index dadc29b..af2e54e 100644 --- a/src/system/basiscenter.jl +++ b/src/system/basiscenter.jl @@ -151,7 +151,7 @@ function Base.show(io::IO, bc::BasisContraction) end function Base.show(io::IO, ashell::AbstractAngularShell) - print(io, SUBSHELLS_NAMES[ashell.l+1], ", ", ashell.element) + print(io, subshell_char(ashell.l), ", ", ashell.element) for exp in ashell.exponents print(io, ", ", exp) end @@ -306,6 +306,22 @@ end # DOUBLEFACTORIAL[l+1] = (2l+1)!! = 1*3*5*...*(2l+1) for s, p, d, f, g, h, i, k, l const DOUBLEFACTORIAL = [1, 3, 15, 105, 945, 10395, 135135, 2027025, 34459425] +""" + normalize_contraction(subshell::BasisContraction, ashell::AbstractAngularShell) + + Normalize the contraction coefficients in `subshell`. + + The subshell has to be part of the angular shell `ashell`. + Return the normalized contraction. +""" +function normalize_contraction(subshell::BasisContraction, ashell::AbstractAngularShell) + if isa(ashell, CartesianAngularShell) + return normalize_cartesian_contraction(subshell.coefs, ashell.exponents[subshell.exprange], ashell.l) + else + return normalize_spherical_contraction(subshell.coefs, ashell.exponents[subshell.exprange], ashell.l) + end +end + """ normalize_spherical_contraction(contraction, exponents, l) @@ -413,3 +429,10 @@ function set_id!(centers::AbstractArray{BasisCenter}, start_id) end return id end + +""" + subshell_char(l) + + Return the character for the subshell with angular momentum `l`. +""" +subshell_char(l::Int) = SUBSHELLS_NAMES[l+1] \ No newline at end of file diff --git a/src/system/basisset.jl b/src/system/basisset.jl index 1e33a54..d236a21 100644 --- a/src/system/basisset.jl +++ b/src/system/basisset.jl @@ -21,9 +21,11 @@ export BasisCenter, BasisSet export BasisContraction, AbstractAngularShell, SphericalAngularShell, CartesianAngularShell export shell_range, center_range, is_cartesian, combine export n_subshells, n_primitives, n_coefficients, n_angularshells, n_ao +export normalize_contraction export coefficients_1mat, n_coefficients_1mat export basis_name, generate_basis, guess_norb export ao_list, print_ao +export subshell_char, max_l export ILibcint5 @@ -131,24 +133,24 @@ function Base.show(io::IO, bs::BasisSet) end """ - shell_range(bs::BasisSet, i::Int) + shell_range(bs::BasisSet, i::Int=1) Return the range of angular shells for the `i`th basis set. The range is used to access the angular shells in the basis set, e.g., `bs[i] for i in shell_range(bs, 1)` gives the angular shells of the first basis set. """ -shell_range(bs::BasisSet, i::Int) = bs.shell_ranges[i] +shell_range(bs::BasisSet, i::Int=1) = bs.shell_ranges[i] """ - center_range(bs::BasisSet, i::Int) + center_range(bs::BasisSet, i::Int=1) Return the range of centers for the `i`th basis set. The range is used to access the centers in the basis set, e.g., `bs.centers[i] for i in center_range(bs, 1)` gives the centers of the first basis set. """ -center_range(bs::BasisSet, i::Int) = bs.center_ranges[i] +center_range(bs::BasisSet, i::Int=1) = bs.center_ranges[i] """ is_cartesian(bs::BasisSet) @@ -212,6 +214,19 @@ function generate_basis(ms::AbstractSystem, type="ao"; cartesian=false, basisset return BasisSet(array_of_centers, ILibcint5(array_of_centers)) end +""" + max_l(basis::BasisSet) + + Return the maximum angular momentum in the basis set. +""" +function max_l(basis::BasisSet) + maxl = 0 + for ash in basis + maxl = max(maxl, ash.l) + end + return maxl +end + """ n_angularshells(atoms::BasisSet) diff --git a/src/utils.jl b/src/utils.jl index d2d3ebc..9ca1e99 100644 --- a/src/utils.jl +++ b/src/utils.jl @@ -171,10 +171,10 @@ end If `len` is not given, the substring spans to the end of `string`. Example: - ```julia - julia> substr("λabδcd", 2, 3) - "abδ" - ``` +```julia +julia> substr("λabδcd", 2, 3) +"abδ" +``` """ function substr(string::AbstractString, start::Int, len::Int=-1) tail = length(string)-start-len+1 @@ -190,10 +190,10 @@ end Return substring of `string` defined by `range` (including unicode). Example: - ```julia - julia> substr("λabδcd", 2:4) - "abδ" - ``` +```julia +julia> substr("λabδcd", 2:4) +"abδ" +``` """ function substr(string::AbstractString, range::UnitRange{Int}) return substr(string, range.start, range.stop-range.start+1) @@ -212,7 +212,7 @@ end julia> buf = Array{Float64}(undef, 100000) julia> A = reshape_buf(buf, 10, 10, 20) # 10x10x20 tensor julia> B = reshape_buf(buf, 10, 10, 10, start=2001) # 10x10x10 tensor starting at 2001 -julia> B = rand(10,10,10) +julia> B .= rand(10,10,10) julia> C = rand(10,20) julia> @tensor A[i,j,k] = B[i,j,l] * C[l,k] ``` @@ -231,23 +231,23 @@ end the function is applied to the elements before comparison. # Example - ```julia - julia> argmaxN([1,2,3,4,5,6,7,8,9,10], 3) - 3-element Vector{Int64}: - 10 - 9 - 8 - julia> argmaxN([1,2,3,4,5,-6,-7,-8,-9,-10], 3; by=abs) - 3-element Vector{Int64}: - 10 - 9 - 8 - julia> argmaxN([1.0, 1.10, 1.112, -1.113, 1.09], 3; by=x->round(abs(x),digits=2)) - 3-element Vector{Int64}: - 3 - 4 - 2 - ``` +```julia +julia> argmaxN([1,2,3,4,5,6,7,8,9,10], 3) +3-element Vector{Int64}: + 10 + 9 + 8 +julia> argmaxN([1,2,3,4,5,-6,-7,-8,-9,-10], 3; by=abs) +3-element Vector{Int64}: + 10 + 9 + 8 +julia> argmaxN([1.0, 1.10, 1.112, -1.113, 1.09], 3; by=x->round(abs(x),digits=2)) +3-element Vector{Int64}: + 3 + 4 + 2 +``` """ function argmaxN(vals, N; by::Function=identity) perm = sortperm(vals[1:N]; by, rev=true) From d48bc1dfa9aaeadff99c8c0acaf7c2964b6c149c Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Fri, 7 Jun 2024 15:21:25 +0200 Subject: [PATCH 08/44] Remove normalization --- src/interfaces/molden.jl | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/interfaces/molden.jl b/src/interfaces/molden.jl index dcb1cdc..636cfc8 100644 --- a/src/interfaces/molden.jl +++ b/src/interfaces/molden.jl @@ -87,10 +87,8 @@ function write_molden_orbitals(EC::ECInfo, filename::String) for ash in basisset.centers[ic].shells for con in ash.subshells println(f, " ", subshell_char(ash.l), " ", length(con.exprange)) - # normalize the coefficients - coefs = normalize_contraction(con, ash) for (i, iex) in enumerate(con.exprange) - @printf(f, "%.10E %.10E\n", ash.exponents[iex], coefs[i]) + @printf(f, "%.10E %.10E\n", ash.exponents[iex], con.coefs[i]) end end end From 8abc6022fff9bd9ead03ac3f646e9d85356949d7 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Fri, 7 Jun 2024 15:27:41 +0200 Subject: [PATCH 09/44] Update changelog --- CHANGELOG.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 86ffcd4..68cfa81 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,6 +8,8 @@ ### Added +* Export of molden files (`@export_molden`). At the moment the orbital energies and occupations are not exported. + ### Fixed ## Version [v0.12.0] - 2024.05.28 From 161df22bd50585ff7e2ec18fe8919b3b627d673a Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Fri, 7 Jun 2024 19:01:40 +0200 Subject: [PATCH 10/44] Add type-stable load routines --- src/myio.jl | 34 ++++++++++++++++++++++++++++++++++ src/orbtools.jl | 14 +++++++------- src/system/basiscenter.jl | 6 +++++- src/system/parse_basis.jl | 4 ++-- src/tensortools.jl | 24 +++++++++++++++++++++++- 5 files changed, 71 insertions(+), 11 deletions(-) diff --git a/src/myio.jl b/src/myio.jl index a0f9ce1..7918a88 100644 --- a/src/myio.jl +++ b/src/myio.jl @@ -59,6 +59,40 @@ function miosave(fname::String,arrs::AbstractArray{T}...) where T close(io) end +""" + mioload(fname::String, ::Val{N}, T::Type=Float64) where {N} + + Type-stable load arrays from a file `fname`. + + Return an array of arrays. All arrays have the same type `T` and have `N` dimensions. +""" +function mioload(fname::String, ::Val{N}, T::Type=Float64) where {N} + io = open(fname) + # type of numbers + itype = read(io, Int) + if itype > length(Types) + error("Inconsistency in reading type of data!") + end + @assert T == Types[itype] "Inconsistency in reading type of data!" + arrs = Array{T,N}[] + # number of arrays in the file + narray = read(io, Int) + for ia in 1:narray + ndim = read(io, Int) + dims = Int[] + for idim in 1:ndim + append!(dims, read(io, Int)) + end + @assert N == length(dims) "Inconsistency in reading dimensions of data!" + push!(arrs, Array{T,N}(undef, (dims...))) + end + for ia in 1:narray + read!(io, arrs[ia]) + end + close(io) + return arrs +end + """ mioload(fname::String; array_of_arrays = false) diff --git a/src/orbtools.jl b/src/orbtools.jl index dda46fd..6337cb2 100644 --- a/src/orbtools.jl +++ b/src/orbtools.jl @@ -23,9 +23,9 @@ export rotate_orbs, rotate_orbs!, normalize_phase! 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)) + hsmall = load(EC, "h_AA", Val(2)) + sao = load(EC, "S_AA", Val(2)) + ϵ, cMO = eigen(Hermitian(hsmall), Hermitian(sao)) return cMO end @@ -40,12 +40,12 @@ function guess_sad(EC::ECInfo) # minao = "sto-6g" bminao = generate_basis(EC, basisset=minao) bao = generate_basis(EC, "ao") - smin2ao = overlap(bminao,bao) + smin2ao = overlap(bminao, bao) smin = overlap(bminao) - eldist = electron_distribution(EC.system,minao) - sao = load(EC,"S_AA") + eldist = electron_distribution(EC.system, minao) + sao = load(EC, "S_AA", Val(2)) denao = smin2ao' * diagm(eldist./diag(smin)) * smin2ao - eigs,cMO = eigen(Hermitian(-denao),Hermitian(sao)) + eigs, cMO = eigen(Hermitian(-denao), Hermitian(sao)) return cMO end diff --git a/src/system/basiscenter.jl b/src/system/basiscenter.jl index af2e54e..46e5a25 100644 --- a/src/system/basiscenter.jl +++ b/src/system/basiscenter.jl @@ -1,4 +1,8 @@ +BVector = Vector{Float64} +# const MAXBSIZE = 40 +# BVector = SVector{MAXBSIZE, Float64} + """ BasisContraction{N, T} @@ -17,7 +21,7 @@ end Abstract type for angular shells, i.e, subshells with the same angular momentum. For general contracted basis sets, the angular shell is a collection of all subshells with the same l quantum number. - TODO For some other basis sets (e.g., the def2-family), the angular shell can be a + For some other basis sets (e.g., the def2-family), the angular shell can be a single subshell with a specific l quantum number. See [`SphericalAngularShell`](@ref) and [`CartesianAngularShell`](@ref). `id` is the index of the angular shell in the basis set. diff --git a/src/system/parse_basis.jl b/src/system/parse_basis.jl index d8bc89c..9ac1915 100644 --- a/src/system/parse_basis.jl +++ b/src/system/parse_basis.jl @@ -104,10 +104,10 @@ function read_basis_block(basisfile::AbstractString, atom::Atom) # search for `! $elem ....` reg_start = Regex("^!\\s$elem\\s+") reg_end = Regex("^\\s*[!}]\\s*") - basisblock = "" + basisblock::String = "" open(basisfile) do f elemfound = false - for line in eachline(f) + for line::String in eachline(f) if elemfound if occursin(reg_end, line) break diff --git a/src/tensortools.jl b/src/tensortools.jl index 819a13e..3262087 100644 --- a/src/tensortools.jl +++ b/src/tensortools.jl @@ -7,7 +7,7 @@ using ..ElemCo.ECInfos using ..ElemCo.FciDump using ..ElemCo.MIO -export save!, load, mmap, newmmap, closemmap +export save!, load, loads, mmap, newmmap, closemmap export ints1, ints2, detri_int2 export sqrtinvchol, invchol, rotate_eigenvectors_to_real!, svd_thr export get_spaceblocks @@ -33,6 +33,28 @@ function load(EC::ECInfo, fname::String) return mioload(joinpath(EC.scr, fname*EC.ext)) end +""" + load(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64 ) where {N} + + Type-stable load array from file `fname` in EC.scr directory. + + The type `T` and dimensions `N` are given explicitly. +""" +function load(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64) where {N} + return mioload(joinpath(EC.scr, fname*EC.ext), Val(N), T)[1] +end + +""" + loads(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64 ) where {N} + + Type-stable load arrays from file `fname` in EC.scr directory. + + The type `T` and dimensions `N` are given explicitly. +""" +function loads(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64) where {N} + return mioload(joinpath(EC.scr, fname*EC.ext), Val(N), T) +end + """ newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}}; description="tmp") From e24cf06eb9ee66f5974cf327ad69501c1810d67c Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Sat, 8 Jun 2024 09:49:37 +0200 Subject: [PATCH 11/44] Replace SVector by BVector in BasisSet BVector at the moment is simply Vector{Float64} but later can be replaced e.g. by SVector{MAXBSIZE,Float64} --- src/system/basiscenter.jl | 23 +++++++++++------------ src/system/integrals_2e3idx.jl | 2 +- src/system/integrals_2idx.jl | 2 +- src/system/parse_basis.jl | 3 ++- 4 files changed, 15 insertions(+), 15 deletions(-) diff --git a/src/system/basiscenter.jl b/src/system/basiscenter.jl index 46e5a25..b62c59d 100644 --- a/src/system/basiscenter.jl +++ b/src/system/basiscenter.jl @@ -5,14 +5,14 @@ BVector = Vector{Float64} """ - BasisContraction{N, T} + BasisContraction - A basis contraction with `N` primitives and coefficients of type `T`. + A basis contraction. `exprange` is the range of primitives (from exponents in the angular shell). """ -struct BasisContraction{N, T} +struct BasisContraction exprange::UnitRange{Int} - coefs::SVector{N, T} + coefs::BVector end """ @@ -40,13 +40,13 @@ abstract type AbstractAngularShell end $(TYPEDFIELDS) """ -mutable struct SphericalAngularShell{N, T} <: AbstractAngularShell +mutable struct SphericalAngularShell <: AbstractAngularShell """ element symbol (e.g., "H")""" element::String """ angular momentum""" l::Int """ array of exponents""" - exponents::SVector{N, T} + exponents::BVector """ array of subshells (contractions)""" subshells::Vector{BasisContraction} """ index of the angular shell in the basis set""" @@ -65,13 +65,13 @@ end $(TYPEDFIELDS) """ -mutable struct CartesianAngularShell{N, T} <: AbstractAngularShell +mutable struct CartesianAngularShell <: AbstractAngularShell """ element symbol (e.g., "H")""" element::String """ angular momentum""" l::Int """ array of exponents""" - exponents::SVector{N, T} + exponents::BVector """ array of subshells (contractions)""" subshells::Vector{BasisContraction} """ index of the angular shell in the basis set""" @@ -384,11 +384,10 @@ end Return an angular shell of type [`SphericalAngularShell`](@ref) or [`CartesianAngularShell`](@ref). """ function generate_angularshell(elem, l, exponents; cartesian=false) - nprim = length(exponents) if cartesian - return CartesianAngularShell(elem, l, SVector{nprim}(exponents), BasisContraction[], 0) + return CartesianAngularShell(elem, l, exponents, BasisContraction[], 0) else - return SphericalAngularShell(elem, l, SVector{nprim}(exponents), BasisContraction[], 0) + return SphericalAngularShell(elem, l, exponents, BasisContraction[], 0) end end @@ -398,7 +397,7 @@ end Add a subshell to the angular shell. """ function add_subshell!(ashell::AbstractAngularShell, exprange, contraction) - push!(ashell.subshells, BasisContraction(exprange, SVector{length(contraction)}(contraction))) + push!(ashell.subshells, BasisContraction(exprange, BVector(contraction))) end function set_id!(ashell::AbstractAngularShell, id) diff --git a/src/system/integrals_2e3idx.jl b/src/system/integrals_2e3idx.jl index b306c73..e030ebe 100644 --- a/src/system/integrals_2e3idx.jl +++ b/src/system/integrals_2e3idx.jl @@ -37,7 +37,7 @@ for (jname_str, type, descr_str) in INTEGRAL_NAMES_2E3IDX @eval begin @doc $docstr function $jname(ash1ao::$TAS, ash2ao::$TAS, ashfit::$TAS, basis::BasisSet) - buf = Array{Float64}(undef, n_ao(ash1ao),n_ao(ash2ao),n_ao(ashfit)) + buf = Array{Float64,3}(undef, n_ao(ash1ao),n_ao(ash2ao),n_ao(ashfit)) $libname(buf, [ash1ao.id,ash2ao.id,ashfit.id], basis.lib) return buf end diff --git a/src/system/integrals_2idx.jl b/src/system/integrals_2idx.jl index 52a6871..9545c1a 100644 --- a/src/system/integrals_2idx.jl +++ b/src/system/integrals_2idx.jl @@ -37,7 +37,7 @@ for (jname_str, type, descr_str) in INTEGRAL_NAMES_2IDX @eval begin @doc $docstr function $jname(ash1::$TAS, ash2::$TAS, basis::BasisSet) - buf = Array{Float64}(undef, n_ao(ash1),n_ao(ash2)) + buf = Matrix{Float64}(undef, n_ao(ash1),n_ao(ash2)) $libname(buf, [ash1.id,ash2.id], basis.lib) return buf end diff --git a/src/system/parse_basis.jl b/src/system/parse_basis.jl index 9ac1915..6a139de 100644 --- a/src/system/parse_basis.jl +++ b/src/system/parse_basis.jl @@ -236,7 +236,8 @@ function parse_contraction(conline::AbstractString) # parse contraction coefficients contraction = strip.(split(conline, ",")) # parse exponent range - exprange = range(parse.(Int,split(contraction[2], "."))...) + start, stop = parse.(Int, split(contraction[2], ".")) + exprange = start:stop # remove contraction and exponent range and convert to Float64 contraction = parse.(Float64, contraction[3:end]) if length(contraction) != length(exprange) From 62ae9f7e93ae0057b2999d895a1cc1b868e1d00e Mon Sep 17 00:00:00 2001 From: Thomas Schraivogel Date: Mon, 10 Jun 2024 12:01:04 +0200 Subject: [PATCH 12/44] first (wrong) ccsdt q2 closed-shell implementation --- src/algo/uccsdt_doubles.jl | 66 ++++++ src/algo/uccsdt_singles.jl | 20 ++ src/algo/uccsdt_triples.jl | 417 +++++++++++++++++++++++++++++++++++++ src/cc.jl | 53 +++++ src/cctools.jl | 21 ++ 5 files changed, 577 insertions(+) diff --git a/src/algo/uccsdt_doubles.jl b/src/algo/uccsdt_doubles.jl index 6d16ca3..d80d0f3 100644 --- a/src/algo/uccsdt_doubles.jl +++ b/src/algo/uccsdt_doubles.jl @@ -205,3 +205,69 @@ d_oVvV = nothing @tensoropt R2ab[a,B,i,I] += fAB[B,A] * T2ab[a,A,i,I] @tensoropt R2ab[a,A,i,J] -= fIJ[I,J] * T2ab[a,A,i,I] end + +function ccsdt_doubles!(EC::ECInfo, R2, T2, T3, fij, fab, fai, fia) +d_vvvv = load(EC,"d_vvvv") +@tensoropt R2[c,d,i,j] += d_vvvv[c,d,a,b] * T2[a,b,i,j] +d_vvvv = nothing +d_vovv = load(EC,"d_vovv") +@tensoropt R2[d,c,j,k] -= d_vovv[c,i,b,a] * T3[d,a,b,i,j,k] +@tensoropt R2[c,d,j,k] -= d_vovv[c,i,b,a] * T3[d,a,b,i,k,j] +@tensoropt R2[d,c,j,k] -= d_vovv[c,i,a,b] * T3[a,b,d,i,k,j] +@tensoropt R2[c,d,j,k] -= d_vovv[c,i,a,b] * T3[a,b,d,i,j,k] +@tensoropt R2[d,c,j,k] += 2 * d_vovv[c,i,b,a] * T3[a,b,d,i,k,j] +@tensoropt R2[c,d,j,k] += 2 * d_vovv[c,i,b,a] * T3[a,b,d,i,j,k] +d_vovv = nothing +d_vvoo = load(EC,"d_vvoo") +@tensoropt R2[a,b,i,j] += d_vvoo[a,b,i,j] +d_vvoo = nothing +d_vovo = load(EC,"d_vovo") +@tensoropt R2[b,c,k,j] -= d_vovo[b,i,a,j] * T2[c,a,i,k] +@tensoropt R2[c,b,j,k] -= d_vovo[b,i,a,j] * T2[c,a,i,k] +@tensoropt R2[c,b,k,j] -= d_vovo[b,i,a,j] * T2[a,c,i,k] +@tensoropt R2[b,c,j,k] -= d_vovo[b,i,a,j] * T2[a,c,i,k] +d_vovo = nothing +d_voov = load(EC,"d_voov") +@tensoropt R2[c,b,k,j] -= d_voov[b,i,j,a] * T2[c,a,i,k] +@tensoropt R2[b,c,j,k] -= d_voov[b,i,j,a] * T2[c,a,i,k] +@tensoropt R2[c,b,k,j] += 2 * d_voov[b,i,j,a] * T2[a,c,i,k] +@tensoropt R2[b,c,j,k] += 2 * d_voov[b,i,j,a] * T2[a,c,i,k] +d_voov = nothing +d_oooo = load(EC,"d_oooo") +@tensoropt R2[a,b,k,l] += d_oooo[j,i,l,k] * T2[a,b,i,j] +d_oooo = nothing +d_oovo = load(EC,"d_oovo") +@tensoropt R2[b,c,l,k] += d_oovo[j,i,a,k] * T3[c,b,a,i,j,l] +@tensoropt R2[b,c,k,l] += d_oovo[j,i,a,k] * T3[b,c,a,i,j,l] +@tensoropt R2[b,c,l,k] += d_oovo[j,i,a,k] * T3[a,c,b,i,j,l] +@tensoropt R2[b,c,k,l] += d_oovo[j,i,a,k] * T3[a,b,c,i,j,l] +@tensoropt R2[b,c,l,k] -= 2 * d_oovo[j,i,a,k] * T3[c,a,b,i,j,l] +@tensoropt R2[b,c,k,l] -= 2 * d_oovo[j,i,a,k] * T3[b,a,c,i,j,l] +d_oovo = nothing +oovv = ints2(EC,"oovv") +@tensoropt R2[a,b,j,i] += oovv[l,k,c,d] * T2[a,c,k,i] * T2[d,b,j,l] +@tensoropt R2[b,a,j,i] += oovv[l,k,c,d] * T2[a,c,k,i] * T2[d,b,l,j] +@tensoropt R2[a,b,i,j] += oovv[l,k,c,d] * T2[a,c,k,i] * T2[d,b,l,j] +@tensoropt R2[a,b,i,j] += oovv[l,k,d,c] * T2[a,b,k,l] * T2[c,d,i,j] +@tensoropt R2[a,b,i,j] += oovv[l,k,d,c] * T2[a,c,k,i] * T2[b,d,l,j] +@tensoropt R2[a,b,j,i] += oovv[l,k,c,d] * T2[c,d,k,i] * T2[b,a,l,j] +@tensoropt R2[a,b,i,j] += oovv[l,k,c,d] * T2[c,d,k,i] * T2[a,b,l,j] +@tensoropt R2[b,a,i,j] += oovv[l,k,d,c] * T2[a,c,k,l] * T2[d,b,j,i] +@tensoropt R2[a,b,i,j] += oovv[l,k,d,c] * T2[a,c,k,l] * T2[d,b,i,j] +@tensoropt R2[a,b,i,j] -= 2 * oovv[l,k,c,d] * T2[c,a,k,i] * T2[d,b,l,j] +@tensoropt R2[b,a,j,i] -= 2 * oovv[l,k,d,c] * T2[c,a,k,i] * T2[b,d,l,j] +@tensoropt R2[a,b,i,j] -= 2 * oovv[l,k,d,c] * T2[c,a,k,i] * T2[b,d,l,j] +@tensoropt R2[a,b,j,i] -= 2 * oovv[l,k,d,c] * T2[c,d,k,i] * T2[b,a,l,j] +@tensoropt R2[a,b,i,j] -= 2 * oovv[l,k,d,c] * T2[c,d,k,i] * T2[a,b,l,j] +@tensoropt R2[b,a,i,j] -= 2 * oovv[l,k,d,c] * T2[c,a,k,l] * T2[d,b,j,i] +@tensoropt R2[a,b,i,j] -= 2 * oovv[l,k,d,c] * T2[c,a,k,l] * T2[d,b,i,j] +@tensoropt R2[a,b,i,j] += 4 * oovv[l,k,d,c] * T2[c,a,k,i] * T2[d,b,l,j] +oovv = nothing +@tensoropt R2[b,c,j,k] += 2 * fia[i,a] * T3[a,b,c,i,j,k] +@tensoropt R2[a,b,j,k] -= fij[i,j] * T2[a,b,i,k] +@tensoropt R2[a,b,k,j] -= fij[i,j] * T2[b,a,i,k] +@tensoropt R2[b,c,j,k] -= fia[i,a] * T3[b,a,c,i,j,k] +@tensoropt R2[b,c,j,k] -= fia[i,a] * T3[c,a,b,i,k,j] +@tensoropt R2[b,c,i,j] += fab[b,a] * T2[a,c,i,j] +@tensoropt R2[c,b,i,j] += fab[b,a] * T2[a,c,j,i] +end diff --git a/src/algo/uccsdt_singles.jl b/src/algo/uccsdt_singles.jl index 9cbf36f..80e6102 100644 --- a/src/algo/uccsdt_singles.jl +++ b/src/algo/uccsdt_singles.jl @@ -42,3 +42,23 @@ d_oVvV = nothing @tensoropt R1b[B,J] += fIA[I,A] * T2b[B,A,J,I] @tensoropt R1b[A,I] += fAI[A,I] end + +function ccsdt_singles!(EC::ECInfo, R1, T2, T3, fij, fab, fai, fia) +d_vovv = load(EC,"d_vovv") +@tensoropt R1[c,j] -= d_vovv[c,i,a,b] * T2[a,b,i,j] +@tensoropt R1[c,j] += 2 * d_vovv[c,i,b,a] * T2[a,b,i,j] +d_vovv = nothing +d_oovo = load(EC,"d_oovo") +@tensoropt R1[b,k] += d_oovo[j,i,a,k] * T2[a,b,i,j] +@tensoropt R1[b,k] -= 2 * d_oovo[j,i,a,k] * T2[b,a,i,j] +d_oovo = nothing +oovv = ints2(EC,"oovv") +@tensoropt R1[c,k] += oovv[j,i,b,a] * T3[c,a,b,i,j,k] +@tensoropt R1[c,k] -= oovv[j,i,a,b] * T3[a,b,c,i,j,k] +@tensoropt R1[c,k] -= 2 * oovv[j,i,b,a] * T3[a,c,b,i,j,k] +@tensoropt R1[c,k] += 2 * oovv[j,i,b,a] * T3[a,b,c,i,j,k] +oovv = nothing +@tensoropt R1[b,j] += 2 * fia[i,a] * T2[a,b,i,j] +@tensoropt R1[b,j] -= fia[i,a] * T2[b,a,i,j] +@tensoropt R1[a,i] += fai[a,i] +end diff --git a/src/algo/uccsdt_triples.jl b/src/algo/uccsdt_triples.jl index 0abc577..d9c8833 100644 --- a/src/algo/uccsdt_triples.jl +++ b/src/algo/uccsdt_triples.jl @@ -1256,3 +1256,420 @@ d_oVvV = nothing @tensoropt R3aab[a,b,A,j,k,I] += fij[i,j] * T3aab[a,b,A,k,i,I] @tensoropt R3aab[a,b,A,k,j,I] -= fij[i,j] * T3aab[a,b,A,k,i,I] end + +function ccsdt_triples!(EC::ECInfo, R3, T2, T3, fij, fab, fai, fia) +d_vvvv = load(EC,"d_vvvv") +@tensoropt R3[e,c,d,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,j,i,k] +@tensoropt R3[c,d,e,i,j,k] -= d_vvvv[c,d,a,b] * T3[a,e,b,j,i,k] +@tensoropt R3[e,c,d,i,j,k] -= d_vvvv[d,c,a,b] * T3[a,e,b,i,j,k] +@tensoropt R3[c,e,d,i,j,k] -= d_vvvv[d,c,a,b] * T3[a,e,b,i,k,j] +@tensoropt R3[c,e,d,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,i,j,k] +@tensoropt R3[c,d,e,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,i,k,j] +d_vvvv = nothing +d_vvvo = load(EC,"d_vvvo") +@tensoropt R3[d,b,c,j,k,i] += d_vvvo[b,c,a,i] * T2[a,d,k,j] +@tensoropt R3[b,d,c,j,k,i] += d_vvvo[b,c,a,i] * T2[a,d,j,k] +@tensoropt R3[b,c,d,j,k,i] -= d_vvvo[b,c,a,i] * T2[a,d,k,j] +@tensoropt R3[d,b,c,j,k,i] -= d_vvvo[c,b,a,i] * T2[a,d,j,k] +@tensoropt R3[d,b,c,j,i,k] += d_vvvo[c,b,a,i] * T2[a,d,k,j] +@tensoropt R3[b,c,d,j,i,k] += d_vvvo[b,c,a,i] * T2[a,d,j,k] +@tensoropt R3[b,c,d,j,i,k] -= d_vvvo[c,b,a,i] * T2[a,d,k,j] +@tensoropt R3[b,d,c,j,i,k] -= d_vvvo[c,b,a,i] * T2[a,d,j,k] +@tensoropt R3[d,b,c,i,j,k] -= d_vvvo[b,c,a,i] * T2[a,d,k,j] +@tensoropt R3[b,d,c,i,j,k] -= d_vvvo[b,c,a,i] * T2[a,d,j,k] +@tensoropt R3[b,d,c,i,j,k] += d_vvvo[c,b,a,i] * T2[a,d,k,j] +@tensoropt R3[b,c,d,i,j,k] += d_vvvo[c,b,a,i] * T2[a,d,j,k] +d_vvvo = nothing +d_vovv = load(EC,"d_vovv") +@tensoropt R3[b,a,c,j,i,k] += d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[a,b,c,j,k,i] += d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[c,b,a,j,i,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[c,a,b,j,k,i] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[b,c,a,i,j,k] -= d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,j,k] +@tensoropt R3[b,c,a,j,i,k] -= d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,j,k] +@tensoropt R3[b,a,c,i,j,k] += d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,j,k] +@tensoropt R3[b,a,c,j,i,k] += d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,j,k] +@tensoropt R3[b,a,c,i,j,k] -= d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,k,j] +@tensoropt R3[b,a,c,j,k,i] -= d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,j,k] +@tensoropt R3[a,b,c,i,j,k] += d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,k,j] +@tensoropt R3[a,b,c,j,k,i] += d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,j,k] +@tensoropt R3[b,c,a,j,i,k] += d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,k,j] +@tensoropt R3[b,c,a,j,k,i] += d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,k,j] +@tensoropt R3[a,b,c,j,i,k] -= d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,k,j] +@tensoropt R3[a,b,c,j,k,i] -= d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,k,j] +@tensoropt R3[c,b,a,j,k,i] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[b,c,a,j,k,i] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[b,a,c,j,k,i] += d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[c,a,b,j,k,i] += d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[c,a,b,j,i,k] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[b,a,c,j,i,k] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[a,b,c,j,i,k] += d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[a,c,b,j,i,k] += d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[c,b,a,i,j,k] += d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[b,c,a,i,j,k] += d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[a,c,b,i,j,k] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[a,b,c,i,j,k] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[b,c,a,i,j,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[c,a,b,i,j,k] += d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[b,a,c,i,j,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[a,c,b,i,j,k] += d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[c,b,a,j,k,i] += d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[b,c,a,j,i,k] += d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[a,c,b,j,k,i] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[a,b,c,j,i,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[c,b,a,j,i,k] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[b,c,a,i,j,k] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[b,a,c,j,i,k] += d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[c,a,b,i,j,k] += d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[c,a,b,j,k,i] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[b,a,c,i,j,k] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[a,b,c,j,k,i] += d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[a,c,b,i,j,k] += d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[c,b,a,j,k,i] += d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[b,c,a,j,i,k] += d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[a,c,b,j,k,i] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[a,b,c,j,i,k] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[b,a,c,j,i,k] -= 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[a,b,c,j,k,i] -= 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[c,b,a,j,i,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[c,a,b,j,k,i] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[b,c,a,i,j,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[c,a,b,i,j,k] -= 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[b,a,c,i,j,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[a,c,b,i,j,k] -= 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[c,b,a,j,k,i] -= 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[b,c,a,j,i,k] -= 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[a,c,b,j,k,i] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[a,b,c,j,i,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] +d_vovv = nothing +d_vovo = load(EC,"d_vovo") +@tensoropt R3[c,b,d,k,l,j] -= d_vovo[b,i,a,j] * T3[d,a,c,i,l,k] +@tensoropt R3[b,c,d,k,l,j] -= d_vovo[b,i,a,j] * T3[d,a,c,i,k,l] +@tensoropt R3[b,c,d,k,l,j] += d_vovo[b,i,a,j] * T3[c,a,d,i,l,k] +@tensoropt R3[c,d,b,k,l,j] += d_vovo[b,i,a,j] * T3[d,a,c,i,k,l] +@tensoropt R3[c,d,b,k,j,l] -= d_vovo[b,i,a,j] * T3[d,a,c,i,l,k] +@tensoropt R3[b,c,d,k,j,l] -= d_vovo[b,i,a,j] * T3[c,a,d,i,k,l] +@tensoropt R3[c,b,d,k,j,l] += d_vovo[b,i,a,j] * T3[c,a,d,i,l,k] +@tensoropt R3[c,d,b,k,j,l] += d_vovo[b,i,a,j] * T3[c,a,d,i,k,l] +@tensoropt R3[c,b,d,j,k,l] += d_vovo[b,i,a,j] * T3[d,a,c,i,l,k] +@tensoropt R3[b,c,d,j,k,l] += d_vovo[b,i,a,j] * T3[d,a,c,i,k,l] +@tensoropt R3[c,d,b,j,k,l] -= d_vovo[b,i,a,j] * T3[c,a,d,i,l,k] +@tensoropt R3[c,b,d,j,k,l] -= d_vovo[b,i,a,j] * T3[c,a,d,i,k,l] +@tensoropt R3[c,d,b,k,l,j] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] +@tensoropt R3[c,b,d,k,l,j] += d_vovo[b,i,a,j] * T3[a,d,c,i,k,l] +@tensoropt R3[c,b,d,k,j,l] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] +@tensoropt R3[b,c,d,k,j,l] += d_vovo[b,i,a,j] * T3[a,d,c,i,k,l] +@tensoropt R3[c,d,b,j,k,l] += d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] +@tensoropt R3[b,c,d,j,k,l] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] +d_vovo = nothing +d_voov = load(EC,"d_voov") +@tensoropt R3[c,d,b,k,l,j] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] +@tensoropt R3[c,d,b,k,l,j] -= d_voov[b,i,j,a] * T3[c,a,d,i,k,l] +@tensoropt R3[c,b,d,k,l,j] += d_voov[b,i,j,a] * T3[c,a,d,i,l,k] +@tensoropt R3[c,b,d,k,l,j] += d_voov[b,i,j,a] * T3[d,a,c,i,k,l] +@tensoropt R3[c,b,d,k,j,l] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] +@tensoropt R3[c,b,d,k,j,l] -= d_voov[b,i,j,a] * T3[c,a,d,i,k,l] +@tensoropt R3[b,c,d,k,j,l] += d_voov[b,i,j,a] * T3[c,a,d,i,l,k] +@tensoropt R3[b,c,d,k,j,l] += d_voov[b,i,j,a] * T3[d,a,c,i,k,l] +@tensoropt R3[c,d,b,j,k,l] += d_voov[b,i,j,a] * T3[d,a,c,i,l,k] +@tensoropt R3[c,d,b,j,k,l] += d_voov[b,i,j,a] * T3[c,a,d,i,k,l] +@tensoropt R3[b,c,d,j,k,l] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] +@tensoropt R3[b,c,d,j,k,l] -= d_voov[b,i,j,a] * T3[c,a,d,i,k,l] +@tensoropt R3[c,d,b,k,l,j] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] +@tensoropt R3[c,b,d,k,l,j] -= 2 * d_voov[b,i,j,a] * T3[a,d,c,i,k,l] +@tensoropt R3[c,b,d,k,j,l] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] +@tensoropt R3[b,c,d,k,j,l] -= 2 * d_voov[b,i,j,a] * T3[a,d,c,i,k,l] +@tensoropt R3[c,d,b,j,k,l] -= 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] +@tensoropt R3[b,c,d,j,k,l] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] +d_voov = nothing +d_vooo = load(EC,"d_vooo") +@tensoropt R3[b,a,c,l,j,k] -= d_vooo[a,i,j,k] * T2[c,b,i,l] +@tensoropt R3[a,b,c,j,l,k] -= d_vooo[a,i,j,k] * T2[c,b,i,l] +@tensoropt R3[a,b,c,l,j,k] += d_vooo[a,i,j,k] * T2[b,c,i,l] +@tensoropt R3[b,c,a,j,l,k] += d_vooo[a,i,j,k] * T2[c,b,i,l] +@tensoropt R3[b,c,a,l,j,k] -= d_vooo[a,i,k,j] * T2[c,b,i,l] +@tensoropt R3[a,b,c,j,k,l] -= d_vooo[a,i,j,k] * T2[b,c,i,l] +@tensoropt R3[b,a,c,l,j,k] += d_vooo[a,i,k,j] * T2[b,c,i,l] +@tensoropt R3[b,c,a,j,k,l] += d_vooo[a,i,j,k] * T2[b,c,i,l] +@tensoropt R3[b,a,c,j,l,k] += d_vooo[a,i,k,j] * T2[c,b,i,l] +@tensoropt R3[a,b,c,j,k,l] += d_vooo[a,i,k,j] * T2[c,b,i,l] +@tensoropt R3[b,c,a,j,l,k] -= d_vooo[a,i,k,j] * T2[b,c,i,l] +@tensoropt R3[b,a,c,j,k,l] -= d_vooo[a,i,k,j] * T2[b,c,i,l] +d_vooo = nothing +d_oooo = load(EC,"d_oooo") +@tensoropt R3[a,b,c,m,k,l] += d_oooo[j,i,l,k] * T3[b,c,a,i,j,m] +@tensoropt R3[a,b,c,m,k,l] -= d_oooo[j,i,l,k] * T3[a,b,c,i,j,m] +@tensoropt R3[a,b,c,k,m,l] -= d_oooo[j,i,l,k] * T3[c,b,a,i,j,m] +@tensoropt R3[a,b,c,k,l,m] -= d_oooo[j,i,l,k] * T3[c,a,b,i,j,m] +@tensoropt R3[a,b,c,k,m,l] += d_oooo[j,i,l,k] * T3[a,c,b,i,j,m] +@tensoropt R3[a,b,c,k,l,m] += d_oooo[j,i,l,k] * T3[a,b,c,i,j,m] +d_oooo = nothing +d_oovo = load(EC,"d_oovo") +@tensoropt R3[a,b,c,k,j,i] -= d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] +@tensoropt R3[b,a,c,k,i,j] -= d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] +@tensoropt R3[b,a,c,k,j,i] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] +@tensoropt R3[b,c,a,k,i,j] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] +@tensoropt R3[c,a,b,k,j,i] += d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] +@tensoropt R3[a,c,b,j,k,i] += d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] +@tensoropt R3[a,b,c,k,j,i] -= d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] +@tensoropt R3[c,a,b,j,k,i] -= d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] +@tensoropt R3[c,a,b,k,i,j] += d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] +@tensoropt R3[a,b,c,j,i,k] += d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] +@tensoropt R3[a,b,c,k,i,j] -= d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] +@tensoropt R3[a,c,b,j,i,k] -= d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] +@tensoropt R3[c,a,b,i,k,j] -= d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] +@tensoropt R3[a,c,b,i,j,k] -= d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] +@tensoropt R3[a,c,b,i,k,j] += d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] +@tensoropt R3[a,b,c,i,j,k] += d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] +@tensoropt R3[b,c,a,k,j,i] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] +@tensoropt R3[b,c,a,j,k,i] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] +@tensoropt R3[b,a,c,k,j,i] -= d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] +@tensoropt R3[b,a,c,j,k,i] -= d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] +@tensoropt R3[b,a,c,k,i,j] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] +@tensoropt R3[b,a,c,j,i,k] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] +@tensoropt R3[a,b,c,k,i,j] -= d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] +@tensoropt R3[a,b,c,j,i,k] -= d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] +@tensoropt R3[b,c,a,i,k,j] -= d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] +@tensoropt R3[b,c,a,i,j,k] -= d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] +@tensoropt R3[a,b,c,i,k,j] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] +@tensoropt R3[a,b,c,i,j,k] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] +@tensoropt R3[a,b,c,j,k,i] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] +@tensoropt R3[b,c,a,j,k,i] -= d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] +@tensoropt R3[a,b,c,j,i,k] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] +@tensoropt R3[b,c,a,j,i,k] -= d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] +@tensoropt R3[b,a,c,i,k,j] -= d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] +@tensoropt R3[a,b,c,i,j,k] -= d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] +@tensoropt R3[b,c,a,i,k,j] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] +@tensoropt R3[b,a,c,i,j,k] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] +@tensoropt R3[c,a,b,j,k,i] += d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,k,j] +@tensoropt R3[a,c,b,j,k,i] += d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,j,k] +@tensoropt R3[a,b,c,j,k,i] -= d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,k,j] +@tensoropt R3[c,a,b,j,k,i] -= d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,j,k] +@tensoropt R3[c,a,b,j,i,k] += d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,k,j] +@tensoropt R3[a,b,c,j,i,k] += d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,j,k] +@tensoropt R3[a,b,c,j,i,k] -= d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,k,j] +@tensoropt R3[a,c,b,j,i,k] -= d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,j,k] +@tensoropt R3[c,a,b,i,j,k] -= d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,k,j] +@tensoropt R3[a,c,b,i,j,k] -= d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,j,k] +@tensoropt R3[a,c,b,i,j,k] += d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,k,j] +@tensoropt R3[a,b,c,i,j,k] += d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,j,k] +@tensoropt R3[a,b,c,k,j,i] += 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] +@tensoropt R3[a,b,c,k,i,j] += 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] +@tensoropt R3[c,a,b,k,j,i] -= 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] +@tensoropt R3[c,a,b,k,i,j] -= 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] +@tensoropt R3[a,c,b,j,k,i] -= 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] +@tensoropt R3[c,a,b,j,k,i] += 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] +@tensoropt R3[a,b,c,j,i,k] -= 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] +@tensoropt R3[a,c,b,j,i,k] += 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] +@tensoropt R3[c,a,b,i,k,j] += 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] +@tensoropt R3[a,c,b,i,j,k] += 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] +@tensoropt R3[a,c,b,i,k,j] -= 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] +d_oovo = nothing +oovv = ints2(EC,"oovv") +@tensoropt R3[b,a,c,k,i,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,b,e,l,m,k] +@tensoropt R3[a,b,c,i,k,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,b,e,l,m,k] +@tensoropt R3[a,b,c,k,i,j] -= oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,c,e,l,m,k] +@tensoropt R3[b,c,a,i,k,j] -= oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,b,e,l,m,k] +@tensoropt R3[b,c,a,k,i,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,b,e,l,m,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,c,e,l,m,k] +@tensoropt R3[b,a,c,k,i,j] -= oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,c,e,l,m,k] +@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,c,e,l,m,k] +@tensoropt R3[b,a,c,i,k,j] -= oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,b,e,l,m,k] +@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,b,e,l,m,k] +@tensoropt R3[b,c,a,i,k,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,c,e,l,m,k] +@tensoropt R3[b,a,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,c,e,l,m,k] +@tensoropt R3[b,a,c,k,i,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,c,b,l,m,k] +@tensoropt R3[a,b,c,i,k,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,c,b,l,m,k] +@tensoropt R3[a,b,c,k,i,j] -= oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,b,c,l,m,k] +@tensoropt R3[b,c,a,i,k,j] -= oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,c,b,l,m,k] +@tensoropt R3[b,c,a,k,i,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,c,b,l,m,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,b,c,l,m,k] +@tensoropt R3[b,a,c,k,i,j] -= oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,b,c,l,m,k] +@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,b,c,l,m,k] +@tensoropt R3[b,a,c,i,k,j] -= oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,c,b,l,m,k] +@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,c,b,l,m,k] +@tensoropt R3[b,c,a,i,k,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,b,c,l,m,k] +@tensoropt R3[b,a,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,b,c,l,m,k] +@tensoropt R3[a,b,c,k,i,j] += oovv[m,l,e,d] * T2[d,e,i,j] * T3[b,c,a,l,m,k] +@tensoropt R3[a,b,c,k,i,j] -= oovv[m,l,e,d] * T2[d,e,i,j] * T3[a,b,c,l,m,k] +@tensoropt R3[a,b,c,i,k,j] -= oovv[m,l,e,d] * T2[d,e,i,j] * T3[c,b,a,l,m,k] +@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,e,d] * T2[d,e,i,j] * T3[c,a,b,l,m,k] +@tensoropt R3[a,b,c,i,k,j] += oovv[m,l,e,d] * T2[d,e,i,j] * T3[a,c,b,l,m,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[d,e,i,j] * T3[a,b,c,l,m,k] +@tensoropt R3[c,a,b,j,i,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,k,m,j] +@tensoropt R3[a,c,b,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,k,m,j] +@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,k,m,j] +@tensoropt R3[c,a,b,i,j,k] -= oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,k,m,j] +@tensoropt R3[c,a,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,k,m,j] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,j,m,k] +@tensoropt R3[a,b,c,j,k,i] -= oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,k,m,j] +@tensoropt R3[a,c,b,i,j,k] -= oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,j,m,k] +@tensoropt R3[c,a,b,j,k,i] -= oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,j,m,k] +@tensoropt R3[a,c,b,j,i,k] -= oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,j,m,k] +@tensoropt R3[a,c,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,j,m,k] +@tensoropt R3[a,b,c,j,i,k] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,j,m,k] +@tensoropt R3[b,c,a,j,i,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,k,m,j] +@tensoropt R3[b,c,a,i,j,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,k,m,j] +@tensoropt R3[b,a,c,j,i,k] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,k,m,j] +@tensoropt R3[b,a,c,i,j,k] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,k,m,j] +@tensoropt R3[b,a,c,j,k,i] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,k,m,j] +@tensoropt R3[b,a,c,i,j,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,j,m,k] +@tensoropt R3[a,b,c,j,k,i] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,k,m,j] +@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,j,m,k] +@tensoropt R3[b,c,a,j,k,i] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,j,m,k] +@tensoropt R3[b,c,a,j,i,k] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,j,m,k] +@tensoropt R3[a,b,c,j,k,i] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,j,m,k] +@tensoropt R3[a,b,c,j,i,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,j,m,k] +@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] +@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] +@tensoropt R3[b,a,c,j,k,i] -= oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,k,m,j] +@tensoropt R3[b,a,c,j,k,i] -= oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,j,m,k] +@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] +@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] +@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,k,m,j] +@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,j,m,k] +@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] +@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] +@tensoropt R3[c,a,b,j,i,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,k,j] +@tensoropt R3[a,c,b,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,k,j] +@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,k,j] +@tensoropt R3[c,a,b,i,j,k] -= oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,k,j] +@tensoropt R3[c,a,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,k,j] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,j,k] +@tensoropt R3[a,b,c,j,k,i] -= oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,k,j] +@tensoropt R3[a,c,b,i,j,k] -= oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,j,k] +@tensoropt R3[c,a,b,j,k,i] -= oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,j,k] +@tensoropt R3[a,c,b,j,i,k] -= oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,j,k] +@tensoropt R3[a,c,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,j,k] +@tensoropt R3[a,b,c,j,i,k] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,j,k] +@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[b,a,c,j,k,i] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,m,j,k] +@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,m,j,k] +@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[c,a,b,i,j,k] += oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,j,k,i] +@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,j,k,i] +@tensoropt R3[c,a,b,i,j,k] -= oovv[m,l,e,d] * T2[b,a,l,m] * T3[d,e,c,i,k,j] +@tensoropt R3[a,c,b,i,j,k] -= oovv[m,l,e,d] * T2[b,a,l,m] * T3[d,e,c,i,j,k] +@tensoropt R3[a,c,b,i,j,k] += oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,i,k,j] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,i,j,k] +@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[b,a,c,j,k,i] -= oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,k,j] +@tensoropt R3[b,a,c,j,k,i] -= oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,j,k] +@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,k,j] +@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,j,k] +@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[a,b,c,j,k,i] += oovv[m,l,d,e] * T2[d,e,l,i] * T3[c,a,b,m,j,k] +@tensoropt R3[a,b,c,j,k,i] -= oovv[m,l,d,e] * T2[d,e,l,i] * T3[b,c,a,m,j,k] +@tensoropt R3[a,b,c,j,i,k] += oovv[m,l,d,e] * T2[d,e,l,i] * T3[b,a,c,m,j,k] +@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,d,e] * T2[d,e,l,i] * T3[a,c,b,m,j,k] +@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,d,e] * T2[d,e,l,i] * T3[c,a,b,m,j,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[d,e,l,i] * T3[a,b,c,m,j,k] +@tensoropt R3[b,c,a,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,k,i,j] +@tensoropt R3[b,a,c,i,j,k] -= oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,c,b,k,i,j] +@tensoropt R3[b,a,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,j,i,k] +@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,c,b,j,i,k] +@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,i,j,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,i,j,k] +@tensoropt R3[b,a,c,k,i,j] -= 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,e,b,l,m,k] +@tensoropt R3[a,b,c,i,k,j] -= 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,e,b,l,m,k] +@tensoropt R3[a,b,c,k,i,j] += 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,e,c,l,m,k] +@tensoropt R3[b,c,a,i,k,j] += 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,e,b,l,m,k] +@tensoropt R3[b,c,a,k,i,j] -= 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,e,b,l,m,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,e,c,l,m,k] +@tensoropt R3[b,a,c,k,i,j] += 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,e,c,l,m,k] +@tensoropt R3[b,c,a,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,e,c,l,m,k] +@tensoropt R3[b,a,c,i,k,j] += 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,e,b,l,m,k] +@tensoropt R3[a,b,c,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,e,b,l,m,k] +@tensoropt R3[b,c,a,i,k,j] -= 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,e,c,l,m,k] +@tensoropt R3[b,a,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,e,c,l,m,k] +@tensoropt R3[c,a,b,j,i,k] -= 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,k,m,j] +@tensoropt R3[a,c,b,i,j,k] -= 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,k,m,j] +@tensoropt R3[a,b,c,j,i,k] += 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,k,m,j] +@tensoropt R3[c,a,b,i,j,k] += 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,k,m,j] +@tensoropt R3[c,a,b,j,k,i] -= 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,k,m,j] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,j,m,k] +@tensoropt R3[a,b,c,j,k,i] += 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,k,m,j] +@tensoropt R3[a,c,b,i,j,k] += 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,j,m,k] +@tensoropt R3[c,a,b,j,k,i] += 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,j,m,k] +@tensoropt R3[a,c,b,j,i,k] += 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,j,m,k] +@tensoropt R3[a,c,b,j,k,i] -= 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,j,m,k] +@tensoropt R3[a,b,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,j,m,k] +@tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[b,a,c,j,k,i] += 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,m,j,k] +@tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,j,i,k] += 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,m,j,k] +@tensoropt R3[b,c,a,i,j,k] += 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[b,a,c,j,k,i] += 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,c,b,m,j,k] +@tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,j,i,k] += 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,c,b,m,j,k] +@tensoropt R3[b,c,a,i,j,k] += 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[b,a,c,j,k,i] += 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,k,j] +@tensoropt R3[b,a,c,j,k,i] += 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,j,k] +@tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[a,b,c,j,i,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,k,j] +@tensoropt R3[a,b,c,j,i,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,j,k] +@tensoropt R3[b,c,a,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[b,c,a,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[a,b,c,j,k,i] -= 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[c,a,b,m,j,k] +@tensoropt R3[a,b,c,j,k,i] += 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[b,c,a,m,j,k] +@tensoropt R3[a,b,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[b,a,c,m,j,k] +@tensoropt R3[a,b,c,j,i,k] += 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[a,c,b,m,j,k] +@tensoropt R3[a,b,c,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[c,a,b,m,j,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[a,b,c,m,j,k] +@tensoropt R3[b,c,a,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,k,i,j] +@tensoropt R3[b,a,c,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,c,b,k,i,j] +@tensoropt R3[b,a,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,j,i,k] +@tensoropt R3[a,b,c,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,c,b,j,i,k] +@tensoropt R3[b,c,a,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,i,j,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,i,j,k] +@tensoropt R3[b,c,a,j,k,i] += 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[b,a,c,j,k,i] -= 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,c,b,m,j,k] +@tensoropt R3[b,a,c,j,i,k] += 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,j,i,k] -= 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,c,b,m,j,k] +@tensoropt R3[b,c,a,i,j,k] -= 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] += 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +oovv = nothing +@tensoropt R3[a,b,c,j,k,l] -= fij[i,j] * T3[a,b,c,i,k,l] +@tensoropt R3[a,b,c,j,k,l] += fij[i,j] * T3[c,a,b,i,k,l] +@tensoropt R3[a,b,c,k,j,l] += fij[i,j] * T3[a,c,b,i,k,l] +@tensoropt R3[a,b,c,k,j,l] -= fij[i,j] * T3[b,a,c,i,k,l] +@tensoropt R3[a,b,c,k,l,j] += fij[i,j] * T3[b,c,a,i,k,l] +@tensoropt R3[a,b,c,k,l,j] -= fij[i,j] * T3[c,a,b,i,k,l] +@tensoropt R3[a,b,c,j,i,k] -= fia[l,d] * T2[a,b,l,i] * T2[d,c,j,k] +@tensoropt R3[a,c,b,j,k,i] -= fia[l,d] * T2[a,b,l,i] * T2[d,c,j,k] +@tensoropt R3[a,c,b,j,i,k] += fia[l,d] * T2[b,a,l,i] * T2[d,c,j,k] +@tensoropt R3[c,a,b,j,k,i] += fia[l,d] * T2[b,a,l,i] * T2[d,c,j,k] +@tensoropt R3[a,c,b,i,j,k] += fia[l,d] * T2[a,b,l,i] * T2[d,c,j,k] +@tensoropt R3[a,b,c,i,j,k] -= fia[l,d] * T2[b,a,l,i] * T2[d,c,j,k] +@tensoropt R3[c,a,b,i,j,k] += fia[l,d] * T2[a,b,l,i] * T2[d,c,k,j] +@tensoropt R3[a,c,b,i,j,k] -= fia[l,d] * T2[b,a,l,i] * T2[d,c,k,j] +@tensoropt R3[c,a,b,j,k,i] -= fia[l,d] * T2[a,b,l,i] * T2[d,c,k,j] +@tensoropt R3[c,a,b,j,i,k] -= fia[l,d] * T2[b,a,l,i] * T2[d,c,k,j] +@tensoropt R3[a,b,c,j,k,i] += fia[l,d] * T2[a,b,l,i] * T2[d,c,k,j] +@tensoropt R3[a,b,c,j,i,k] += fia[l,d] * T2[b,a,l,i] * T2[d,c,k,j] +@tensoropt R3[b,c,d,i,j,k] += fab[b,a] * T3[a,c,d,i,j,k] +@tensoropt R3[c,d,b,i,j,k] -= fab[b,a] * T3[a,c,d,i,j,k] +@tensoropt R3[b,c,d,i,j,k] -= fab[b,a] * T3[a,d,c,j,i,k] +@tensoropt R3[c,b,d,i,j,k] += fab[b,a] * T3[a,c,d,j,i,k] +@tensoropt R3[c,b,d,i,j,k] -= fab[b,a] * T3[a,d,c,k,i,j] +@tensoropt R3[c,d,b,i,j,k] += fab[b,a] * T3[a,c,d,k,i,j] +end diff --git a/src/cc.jl b/src/cc.jl index 109e3ee..8908e9d 100644 --- a/src/cc.jl +++ b/src/cc.jl @@ -1634,6 +1634,59 @@ function calc_cc_resid(EC::ECInfo, T1a, T1b, T2a, T2b, T2ab, T3a, T3b, T3aab, T3 return R1a, R1b, R2a, R2b, R2ab, R3a, R3b, R3aab, R3abb end +""" + calc_cc_resid(EC::ECInfo, T1, T2, T3; dc=false, tworef=false, fixref=false) + + Calculate CCSDT or DC-CCSDT residual. +""" +function calc_cc_resid(EC::ECInfo, T1, T2, T3; dc=false, tworef=false, fixref=false) + EC.options.cc.use_kext = false + EC.options.cc.calc_d_vvvv = true + EC.options.cc.calc_d_vvvo = true + EC.options.cc.calc_d_vovv = true + EC.options.cc.calc_d_vvoo = true + EC.options.cc.triangular_kext = false + + t1 = time_ns() + SP = EC.space + nocc = n_occ_orbs(EC) + nvirt = n_virt_orbs(EC) + if ndims(T1) == 2 + calc_dressed_ints(EC,T1) + t1 = print_time(EC,t1,"dressing",2) + else + pseudo_dressed_ints(EC,true) + end + + R1 = zeros(nvirt,nocc) + + dfock = load(EC,"df_mm") + + fij = dfock[SP['o'],SP['o']] + fab = dfock[SP['v'],SP['v']] + fai = dfock[SP['v'],SP['o']] + fia = dfock[SP['o'],SP['v']] + + if length(T1) > 0 + ccsdt_singles!(EC, R1, T2, T3, fij, fab, fai, fia) + t1 = print_time(EC,t1,"ccsdt singles",2) + end + + R2 = zeros(nvirt, nvirt, nocc, nocc) + ccsdt_doubles!(EC, R2, T2, T3, fij, fab, fai, fia) + t1 = print_time(EC,t1,"ccsdt doubles",2) + + R3 = zeros(nvirt, nvirt, nvirt, nocc, nocc, nocc) + # if dc + # dcccsdt_triples!(EC, R3a, R3b, R3aab, R3abb, T2a, T2b, T2ab, T3a, T3b, T3aab, T3abb, fij, fab, fIJ, fAB, fai, fAI, fia, fIA) + # else + ccsdt_triples!(EC, R3, T2, T3, fij, fab, fai, fia) + # end + t1 = print_time(EC,t1,"ccsdt triples",2) + + return R1, R2, R3 +end + """ oss_active_orbitals(EC::ECInfo) diff --git a/src/cctools.jl b/src/cctools.jl index b696c44..5b0b960 100644 --- a/src/cctools.jl +++ b/src/cctools.jl @@ -302,6 +302,15 @@ function update_triples!(EC::ECInfo, T3a, T3b, T3aab, T3abb, R3a, R3b, R3aab, R3 T3abb .+= update_triples(EC, R3abb; spincase=:αββ) end +""" + update_triples!(EC::ECInfo, T3, R3) + + Update triples amplitudes in `T3`, with `R3`. +""" +function update_triples!(EC::ECInfo, T3, R3) + T3 .+= update_triples(EC, R3) +end + """ update_triples(EC::ECInfo, R3; spincase::Symbol=:α, antisymmetrize=false, use_shift=true) @@ -479,6 +488,18 @@ function calc_triples_norm(T3aaa, T3bbb, T3abb, T3aab) return NormT3 end +""" + calc_triples_norm(T3) + + Calculate squared norm of triples amplitudes. +""" +function calc_triples_norm(T3) + @tensoropt begin + NormT3 = 0.125*(T3[a,b,c,i,j,k]*T3[a,b,c,i,j,k]) + end + return NormT3 +end + """ calc_contra_doubles_norm(T2a, T2b, T2ab) From 2a8e0f8e41dde3c3a5901dff893de662e61dbe05 Mon Sep 17 00:00:00 2001 From: Thomas Schraivogel Date: Tue, 11 Jun 2024 11:00:24 +0200 Subject: [PATCH 13/44] CCSDT energy correct --- src/algo/uccsdt_doubles.jl | 1 + src/algo/uccsdt_singles.jl | 1 + src/algo/uccsdt_triples.jl | 200 +------------------------------------ 3 files changed, 4 insertions(+), 198 deletions(-) diff --git a/src/algo/uccsdt_doubles.jl b/src/algo/uccsdt_doubles.jl index d80d0f3..722eac4 100644 --- a/src/algo/uccsdt_doubles.jl +++ b/src/algo/uccsdt_doubles.jl @@ -207,6 +207,7 @@ d_oVvV = nothing end function ccsdt_doubles!(EC::ECInfo, R2, T2, T3, fij, fab, fai, fia) +#bracd d_vvvv = load(EC,"d_vvvv") @tensoropt R2[c,d,i,j] += d_vvvv[c,d,a,b] * T2[a,b,i,j] d_vvvv = nothing diff --git a/src/algo/uccsdt_singles.jl b/src/algo/uccsdt_singles.jl index 80e6102..c49e451 100644 --- a/src/algo/uccsdt_singles.jl +++ b/src/algo/uccsdt_singles.jl @@ -44,6 +44,7 @@ d_oVvV = nothing end function ccsdt_singles!(EC::ECInfo, R1, T2, T3, fij, fab, fai, fia) +# bracs d_vovv = load(EC,"d_vovv") @tensoropt R1[c,j] -= d_vovv[c,i,a,b] * T2[a,b,i,j] @tensoropt R1[c,j] += 2 * d_vovv[c,i,b,a] * T2[a,b,i,j] diff --git a/src/algo/uccsdt_triples.jl b/src/algo/uccsdt_triples.jl index d9c8833..ad810b2 100644 --- a/src/algo/uccsdt_triples.jl +++ b/src/algo/uccsdt_triples.jl @@ -1258,418 +1258,222 @@ d_oVvV = nothing end function ccsdt_triples!(EC::ECInfo, R3, T2, T3, fij, fab, fai, fia) +#bract +#act,divide=$(1 - \Perm{abc}{cab})$ d_vvvv = load(EC,"d_vvvv") @tensoropt R3[e,c,d,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,j,i,k] -@tensoropt R3[c,d,e,i,j,k] -= d_vvvv[c,d,a,b] * T3[a,e,b,j,i,k] -@tensoropt R3[e,c,d,i,j,k] -= d_vvvv[d,c,a,b] * T3[a,e,b,i,j,k] -@tensoropt R3[c,e,d,i,j,k] -= d_vvvv[d,c,a,b] * T3[a,e,b,i,k,j] @tensoropt R3[c,e,d,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,i,j,k] @tensoropt R3[c,d,e,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,i,k,j] d_vvvv = nothing d_vvvo = load(EC,"d_vvvo") @tensoropt R3[d,b,c,j,k,i] += d_vvvo[b,c,a,i] * T2[a,d,k,j] @tensoropt R3[b,d,c,j,k,i] += d_vvvo[b,c,a,i] * T2[a,d,j,k] -@tensoropt R3[b,c,d,j,k,i] -= d_vvvo[b,c,a,i] * T2[a,d,k,j] -@tensoropt R3[d,b,c,j,k,i] -= d_vvvo[c,b,a,i] * T2[a,d,j,k] @tensoropt R3[d,b,c,j,i,k] += d_vvvo[c,b,a,i] * T2[a,d,k,j] @tensoropt R3[b,c,d,j,i,k] += d_vvvo[b,c,a,i] * T2[a,d,j,k] -@tensoropt R3[b,c,d,j,i,k] -= d_vvvo[c,b,a,i] * T2[a,d,k,j] -@tensoropt R3[b,d,c,j,i,k] -= d_vvvo[c,b,a,i] * T2[a,d,j,k] -@tensoropt R3[d,b,c,i,j,k] -= d_vvvo[b,c,a,i] * T2[a,d,k,j] -@tensoropt R3[b,d,c,i,j,k] -= d_vvvo[b,c,a,i] * T2[a,d,j,k] @tensoropt R3[b,d,c,i,j,k] += d_vvvo[c,b,a,i] * T2[a,d,k,j] @tensoropt R3[b,c,d,i,j,k] += d_vvvo[c,b,a,i] * T2[a,d,j,k] d_vvvo = nothing d_vovv = load(EC,"d_vovv") -@tensoropt R3[b,a,c,j,i,k] += d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] -@tensoropt R3[a,b,c,j,k,i] += d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] @tensoropt R3[c,b,a,j,i,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] @tensoropt R3[c,a,b,j,k,i] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] @tensoropt R3[b,c,a,i,j,k] -= d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,j,k] @tensoropt R3[b,c,a,j,i,k] -= d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,j,k] -@tensoropt R3[b,a,c,i,j,k] += d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,j,k] -@tensoropt R3[b,a,c,j,i,k] += d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,j,k] @tensoropt R3[b,a,c,i,j,k] -= d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,k,j] @tensoropt R3[b,a,c,j,k,i] -= d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,j,k] -@tensoropt R3[a,b,c,i,j,k] += d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,k,j] -@tensoropt R3[a,b,c,j,k,i] += d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,j,k] -@tensoropt R3[b,c,a,j,i,k] += d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,k,j] -@tensoropt R3[b,c,a,j,k,i] += d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,k,j] @tensoropt R3[a,b,c,j,i,k] -= d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,k,j] @tensoropt R3[a,b,c,j,k,i] -= d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,k,j] @tensoropt R3[c,b,a,j,k,i] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] @tensoropt R3[b,c,a,j,k,i] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] -@tensoropt R3[b,a,c,j,k,i] += d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] -@tensoropt R3[c,a,b,j,k,i] += d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] @tensoropt R3[c,a,b,j,i,k] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] @tensoropt R3[b,a,c,j,i,k] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] -@tensoropt R3[a,b,c,j,i,k] += d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] -@tensoropt R3[a,c,b,j,i,k] += d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] -@tensoropt R3[c,b,a,i,j,k] += d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] -@tensoropt R3[b,c,a,i,j,k] += d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] @tensoropt R3[a,c,b,i,j,k] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] @tensoropt R3[a,b,c,i,j,k] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] @tensoropt R3[b,c,a,i,j,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] -@tensoropt R3[c,a,b,i,j,k] += d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] @tensoropt R3[b,a,c,i,j,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] -@tensoropt R3[a,c,b,i,j,k] += d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] -@tensoropt R3[c,b,a,j,k,i] += d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] -@tensoropt R3[b,c,a,j,i,k] += d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] @tensoropt R3[a,c,b,j,k,i] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] @tensoropt R3[a,b,c,j,i,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] @tensoropt R3[c,b,a,j,i,k] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] @tensoropt R3[b,c,a,i,j,k] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] -@tensoropt R3[b,a,c,j,i,k] += d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] -@tensoropt R3[c,a,b,i,j,k] += d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] @tensoropt R3[c,a,b,j,k,i] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] @tensoropt R3[b,a,c,i,j,k] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] -@tensoropt R3[a,b,c,j,k,i] += d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] -@tensoropt R3[a,c,b,i,j,k] += d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] -@tensoropt R3[c,b,a,j,k,i] += d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] -@tensoropt R3[b,c,a,j,i,k] += d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] @tensoropt R3[a,c,b,j,k,i] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] @tensoropt R3[a,b,c,j,i,k] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] -@tensoropt R3[b,a,c,j,i,k] -= 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] -@tensoropt R3[a,b,c,j,k,i] -= 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] @tensoropt R3[c,b,a,j,i,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] @tensoropt R3[c,a,b,j,k,i] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] @tensoropt R3[b,c,a,i,j,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] -@tensoropt R3[c,a,b,i,j,k] -= 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] @tensoropt R3[b,a,c,i,j,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] -@tensoropt R3[a,c,b,i,j,k] -= 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] -@tensoropt R3[c,b,a,j,k,i] -= 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] -@tensoropt R3[b,c,a,j,i,k] -= 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] @tensoropt R3[a,c,b,j,k,i] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] @tensoropt R3[a,b,c,j,i,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] d_vovv = nothing d_vovo = load(EC,"d_vovo") @tensoropt R3[c,b,d,k,l,j] -= d_vovo[b,i,a,j] * T3[d,a,c,i,l,k] @tensoropt R3[b,c,d,k,l,j] -= d_vovo[b,i,a,j] * T3[d,a,c,i,k,l] -@tensoropt R3[b,c,d,k,l,j] += d_vovo[b,i,a,j] * T3[c,a,d,i,l,k] -@tensoropt R3[c,d,b,k,l,j] += d_vovo[b,i,a,j] * T3[d,a,c,i,k,l] @tensoropt R3[c,d,b,k,j,l] -= d_vovo[b,i,a,j] * T3[d,a,c,i,l,k] @tensoropt R3[b,c,d,k,j,l] -= d_vovo[b,i,a,j] * T3[c,a,d,i,k,l] -@tensoropt R3[c,b,d,k,j,l] += d_vovo[b,i,a,j] * T3[c,a,d,i,l,k] -@tensoropt R3[c,d,b,k,j,l] += d_vovo[b,i,a,j] * T3[c,a,d,i,k,l] -@tensoropt R3[c,b,d,j,k,l] += d_vovo[b,i,a,j] * T3[d,a,c,i,l,k] -@tensoropt R3[b,c,d,j,k,l] += d_vovo[b,i,a,j] * T3[d,a,c,i,k,l] @tensoropt R3[c,d,b,j,k,l] -= d_vovo[b,i,a,j] * T3[c,a,d,i,l,k] @tensoropt R3[c,b,d,j,k,l] -= d_vovo[b,i,a,j] * T3[c,a,d,i,k,l] @tensoropt R3[c,d,b,k,l,j] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] -@tensoropt R3[c,b,d,k,l,j] += d_vovo[b,i,a,j] * T3[a,d,c,i,k,l] @tensoropt R3[c,b,d,k,j,l] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] -@tensoropt R3[b,c,d,k,j,l] += d_vovo[b,i,a,j] * T3[a,d,c,i,k,l] -@tensoropt R3[c,d,b,j,k,l] += d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] @tensoropt R3[b,c,d,j,k,l] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] d_vovo = nothing d_voov = load(EC,"d_voov") @tensoropt R3[c,d,b,k,l,j] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] @tensoropt R3[c,d,b,k,l,j] -= d_voov[b,i,j,a] * T3[c,a,d,i,k,l] -@tensoropt R3[c,b,d,k,l,j] += d_voov[b,i,j,a] * T3[c,a,d,i,l,k] -@tensoropt R3[c,b,d,k,l,j] += d_voov[b,i,j,a] * T3[d,a,c,i,k,l] @tensoropt R3[c,b,d,k,j,l] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] @tensoropt R3[c,b,d,k,j,l] -= d_voov[b,i,j,a] * T3[c,a,d,i,k,l] -@tensoropt R3[b,c,d,k,j,l] += d_voov[b,i,j,a] * T3[c,a,d,i,l,k] -@tensoropt R3[b,c,d,k,j,l] += d_voov[b,i,j,a] * T3[d,a,c,i,k,l] -@tensoropt R3[c,d,b,j,k,l] += d_voov[b,i,j,a] * T3[d,a,c,i,l,k] -@tensoropt R3[c,d,b,j,k,l] += d_voov[b,i,j,a] * T3[c,a,d,i,k,l] @tensoropt R3[b,c,d,j,k,l] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] @tensoropt R3[b,c,d,j,k,l] -= d_voov[b,i,j,a] * T3[c,a,d,i,k,l] @tensoropt R3[c,d,b,k,l,j] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] -@tensoropt R3[c,b,d,k,l,j] -= 2 * d_voov[b,i,j,a] * T3[a,d,c,i,k,l] @tensoropt R3[c,b,d,k,j,l] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] -@tensoropt R3[b,c,d,k,j,l] -= 2 * d_voov[b,i,j,a] * T3[a,d,c,i,k,l] -@tensoropt R3[c,d,b,j,k,l] -= 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] @tensoropt R3[b,c,d,j,k,l] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] d_voov = nothing d_vooo = load(EC,"d_vooo") @tensoropt R3[b,a,c,l,j,k] -= d_vooo[a,i,j,k] * T2[c,b,i,l] @tensoropt R3[a,b,c,j,l,k] -= d_vooo[a,i,j,k] * T2[c,b,i,l] -@tensoropt R3[a,b,c,l,j,k] += d_vooo[a,i,j,k] * T2[b,c,i,l] -@tensoropt R3[b,c,a,j,l,k] += d_vooo[a,i,j,k] * T2[c,b,i,l] @tensoropt R3[b,c,a,l,j,k] -= d_vooo[a,i,k,j] * T2[c,b,i,l] @tensoropt R3[a,b,c,j,k,l] -= d_vooo[a,i,j,k] * T2[b,c,i,l] -@tensoropt R3[b,a,c,l,j,k] += d_vooo[a,i,k,j] * T2[b,c,i,l] -@tensoropt R3[b,c,a,j,k,l] += d_vooo[a,i,j,k] * T2[b,c,i,l] -@tensoropt R3[b,a,c,j,l,k] += d_vooo[a,i,k,j] * T2[c,b,i,l] -@tensoropt R3[a,b,c,j,k,l] += d_vooo[a,i,k,j] * T2[c,b,i,l] @tensoropt R3[b,c,a,j,l,k] -= d_vooo[a,i,k,j] * T2[b,c,i,l] @tensoropt R3[b,a,c,j,k,l] -= d_vooo[a,i,k,j] * T2[b,c,i,l] d_vooo = nothing d_oooo = load(EC,"d_oooo") @tensoropt R3[a,b,c,m,k,l] += d_oooo[j,i,l,k] * T3[b,c,a,i,j,m] -@tensoropt R3[a,b,c,m,k,l] -= d_oooo[j,i,l,k] * T3[a,b,c,i,j,m] -@tensoropt R3[a,b,c,k,m,l] -= d_oooo[j,i,l,k] * T3[c,b,a,i,j,m] -@tensoropt R3[a,b,c,k,l,m] -= d_oooo[j,i,l,k] * T3[c,a,b,i,j,m] @tensoropt R3[a,b,c,k,m,l] += d_oooo[j,i,l,k] * T3[a,c,b,i,j,m] @tensoropt R3[a,b,c,k,l,m] += d_oooo[j,i,l,k] * T3[a,b,c,i,j,m] d_oooo = nothing d_oovo = load(EC,"d_oovo") -@tensoropt R3[a,b,c,k,j,i] -= d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] -@tensoropt R3[b,a,c,k,i,j] -= d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] @tensoropt R3[b,a,c,k,j,i] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] @tensoropt R3[b,c,a,k,i,j] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] @tensoropt R3[c,a,b,k,j,i] += d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] @tensoropt R3[a,c,b,j,k,i] += d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] -@tensoropt R3[a,b,c,k,j,i] -= d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] -@tensoropt R3[c,a,b,j,k,i] -= d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] @tensoropt R3[c,a,b,k,i,j] += d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] @tensoropt R3[a,b,c,j,i,k] += d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] -@tensoropt R3[a,b,c,k,i,j] -= d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] -@tensoropt R3[a,c,b,j,i,k] -= d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] -@tensoropt R3[c,a,b,i,k,j] -= d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] -@tensoropt R3[a,c,b,i,j,k] -= d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] @tensoropt R3[a,c,b,i,k,j] += d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] @tensoropt R3[a,b,c,i,j,k] += d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] @tensoropt R3[b,c,a,k,j,i] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] @tensoropt R3[b,c,a,j,k,i] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] -@tensoropt R3[b,a,c,k,j,i] -= d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] -@tensoropt R3[b,a,c,j,k,i] -= d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] @tensoropt R3[b,a,c,k,i,j] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] @tensoropt R3[b,a,c,j,i,k] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] -@tensoropt R3[a,b,c,k,i,j] -= d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] -@tensoropt R3[a,b,c,j,i,k] -= d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] -@tensoropt R3[b,c,a,i,k,j] -= d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] -@tensoropt R3[b,c,a,i,j,k] -= d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] @tensoropt R3[a,b,c,i,k,j] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] @tensoropt R3[a,b,c,i,j,k] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] @tensoropt R3[a,b,c,j,k,i] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] -@tensoropt R3[b,c,a,j,k,i] -= d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] @tensoropt R3[a,b,c,j,i,k] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] -@tensoropt R3[b,c,a,j,i,k] -= d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] -@tensoropt R3[b,a,c,i,k,j] -= d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] -@tensoropt R3[a,b,c,i,j,k] -= d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] @tensoropt R3[b,c,a,i,k,j] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] @tensoropt R3[b,a,c,i,j,k] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] @tensoropt R3[c,a,b,j,k,i] += d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,k,j] @tensoropt R3[a,c,b,j,k,i] += d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,j,k] -@tensoropt R3[a,b,c,j,k,i] -= d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,k,j] -@tensoropt R3[c,a,b,j,k,i] -= d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,j,k] @tensoropt R3[c,a,b,j,i,k] += d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,k,j] @tensoropt R3[a,b,c,j,i,k] += d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,j,k] -@tensoropt R3[a,b,c,j,i,k] -= d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,k,j] -@tensoropt R3[a,c,b,j,i,k] -= d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,j,k] -@tensoropt R3[c,a,b,i,j,k] -= d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,k,j] -@tensoropt R3[a,c,b,i,j,k] -= d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,j,k] @tensoropt R3[a,c,b,i,j,k] += d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,k,j] @tensoropt R3[a,b,c,i,j,k] += d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,j,k] -@tensoropt R3[a,b,c,k,j,i] += 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] -@tensoropt R3[a,b,c,k,i,j] += 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] @tensoropt R3[c,a,b,k,j,i] -= 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] @tensoropt R3[c,a,b,k,i,j] -= 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] @tensoropt R3[a,c,b,j,k,i] -= 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] -@tensoropt R3[c,a,b,j,k,i] += 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] @tensoropt R3[a,b,c,j,i,k] -= 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] -@tensoropt R3[a,c,b,j,i,k] += 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] -@tensoropt R3[c,a,b,i,k,j] += 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] -@tensoropt R3[a,c,b,i,j,k] += 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] @tensoropt R3[a,c,b,i,k,j] -= 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] @tensoropt R3[a,b,c,i,j,k] -= 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] d_oovo = nothing oovv = ints2(EC,"oovv") @tensoropt R3[b,a,c,k,i,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,b,e,l,m,k] @tensoropt R3[a,b,c,i,k,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,b,e,l,m,k] -@tensoropt R3[a,b,c,k,i,j] -= oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,c,e,l,m,k] -@tensoropt R3[b,c,a,i,k,j] -= oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,b,e,l,m,k] @tensoropt R3[b,c,a,k,i,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,b,e,l,m,k] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,c,e,l,m,k] -@tensoropt R3[b,a,c,k,i,j] -= oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,c,e,l,m,k] -@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,c,e,l,m,k] -@tensoropt R3[b,a,c,i,k,j] -= oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,b,e,l,m,k] -@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,b,e,l,m,k] @tensoropt R3[b,c,a,i,k,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,c,e,l,m,k] @tensoropt R3[b,a,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,c,e,l,m,k] @tensoropt R3[b,a,c,k,i,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,c,b,l,m,k] @tensoropt R3[a,b,c,i,k,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,c,b,l,m,k] -@tensoropt R3[a,b,c,k,i,j] -= oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,b,c,l,m,k] -@tensoropt R3[b,c,a,i,k,j] -= oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,c,b,l,m,k] @tensoropt R3[b,c,a,k,i,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,c,b,l,m,k] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,b,c,l,m,k] -@tensoropt R3[b,a,c,k,i,j] -= oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,b,c,l,m,k] -@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,b,c,l,m,k] -@tensoropt R3[b,a,c,i,k,j] -= oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,c,b,l,m,k] -@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,c,b,l,m,k] @tensoropt R3[b,c,a,i,k,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,b,c,l,m,k] @tensoropt R3[b,a,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,b,c,l,m,k] @tensoropt R3[a,b,c,k,i,j] += oovv[m,l,e,d] * T2[d,e,i,j] * T3[b,c,a,l,m,k] -@tensoropt R3[a,b,c,k,i,j] -= oovv[m,l,e,d] * T2[d,e,i,j] * T3[a,b,c,l,m,k] -@tensoropt R3[a,b,c,i,k,j] -= oovv[m,l,e,d] * T2[d,e,i,j] * T3[c,b,a,l,m,k] -@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,e,d] * T2[d,e,i,j] * T3[c,a,b,l,m,k] @tensoropt R3[a,b,c,i,k,j] += oovv[m,l,e,d] * T2[d,e,i,j] * T3[a,c,b,l,m,k] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[d,e,i,j] * T3[a,b,c,l,m,k] @tensoropt R3[c,a,b,j,i,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,k,m,j] @tensoropt R3[a,c,b,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,k,m,j] -@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,k,m,j] -@tensoropt R3[c,a,b,i,j,k] -= oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,k,m,j] @tensoropt R3[c,a,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,k,m,j] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,j,m,k] -@tensoropt R3[a,b,c,j,k,i] -= oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,k,m,j] -@tensoropt R3[a,c,b,i,j,k] -= oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,j,m,k] -@tensoropt R3[c,a,b,j,k,i] -= oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,j,m,k] -@tensoropt R3[a,c,b,j,i,k] -= oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,j,m,k] @tensoropt R3[a,c,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,j,m,k] @tensoropt R3[a,b,c,j,i,k] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,j,m,k] @tensoropt R3[b,c,a,j,i,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,k,m,j] @tensoropt R3[b,c,a,i,j,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,k,m,j] -@tensoropt R3[b,a,c,j,i,k] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,k,m,j] -@tensoropt R3[b,a,c,i,j,k] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,k,m,j] @tensoropt R3[b,a,c,j,k,i] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,k,m,j] @tensoropt R3[b,a,c,i,j,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,j,m,k] -@tensoropt R3[a,b,c,j,k,i] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,k,m,j] -@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,j,m,k] -@tensoropt R3[b,c,a,j,k,i] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,j,m,k] -@tensoropt R3[b,c,a,j,i,k] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,j,m,k] @tensoropt R3[a,b,c,j,k,i] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,j,m,k] @tensoropt R3[a,b,c,j,i,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,j,m,k] @tensoropt R3[b,c,a,j,k,i] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] @tensoropt R3[b,c,a,j,k,i] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] -@tensoropt R3[b,a,c,j,k,i] -= oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,k,m,j] -@tensoropt R3[b,a,c,j,k,i] -= oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,j,m,k] @tensoropt R3[b,a,c,j,i,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] @tensoropt R3[b,a,c,j,i,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] -@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,k,m,j] -@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,j,m,k] -@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] -@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] @tensoropt R3[c,a,b,j,i,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,k,j] @tensoropt R3[a,c,b,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,k,j] -@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,k,j] -@tensoropt R3[c,a,b,i,j,k] -= oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,k,j] @tensoropt R3[c,a,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,k,j] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,j,k] -@tensoropt R3[a,b,c,j,k,i] -= oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,k,j] -@tensoropt R3[a,c,b,i,j,k] -= oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,j,k] -@tensoropt R3[c,a,b,j,k,i] -= oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,j,k] -@tensoropt R3[a,c,b,j,i,k] -= oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,j,k] @tensoropt R3[a,c,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,j,k] @tensoropt R3[a,b,c,j,i,k] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,j,k] @tensoropt R3[b,c,a,j,k,i] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[b,a,c,j,k,i] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,m,j,k] @tensoropt R3[b,a,c,j,i,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,m,j,k] -@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] @tensoropt R3[c,a,b,i,j,k] += oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,j,k,i] -@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,j,k,i] -@tensoropt R3[c,a,b,i,j,k] -= oovv[m,l,e,d] * T2[b,a,l,m] * T3[d,e,c,i,k,j] -@tensoropt R3[a,c,b,i,j,k] -= oovv[m,l,e,d] * T2[b,a,l,m] * T3[d,e,c,i,j,k] @tensoropt R3[a,c,b,i,j,k] += oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,i,k,j] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,i,j,k] @tensoropt R3[b,c,a,j,k,i] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] @tensoropt R3[b,c,a,j,k,i] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] -@tensoropt R3[b,a,c,j,k,i] -= oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,k,j] -@tensoropt R3[b,a,c,j,k,i] -= oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,j,k] @tensoropt R3[b,a,c,j,i,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] @tensoropt R3[b,a,c,j,i,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] -@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,k,j] -@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,j,k] -@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] -@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] @tensoropt R3[a,b,c,j,k,i] += oovv[m,l,d,e] * T2[d,e,l,i] * T3[c,a,b,m,j,k] -@tensoropt R3[a,b,c,j,k,i] -= oovv[m,l,d,e] * T2[d,e,l,i] * T3[b,c,a,m,j,k] @tensoropt R3[a,b,c,j,i,k] += oovv[m,l,d,e] * T2[d,e,l,i] * T3[b,a,c,m,j,k] -@tensoropt R3[a,b,c,j,i,k] -= oovv[m,l,d,e] * T2[d,e,l,i] * T3[a,c,b,m,j,k] -@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,d,e] * T2[d,e,l,i] * T3[c,a,b,m,j,k] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[d,e,l,i] * T3[a,b,c,m,j,k] @tensoropt R3[b,c,a,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,k,i,j] -@tensoropt R3[b,a,c,i,j,k] -= oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,c,b,k,i,j] @tensoropt R3[b,a,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,j,i,k] -@tensoropt R3[a,b,c,i,j,k] -= oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,c,b,j,i,k] -@tensoropt R3[b,c,a,i,j,k] -= oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,i,j,k] @tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,i,j,k] @tensoropt R3[b,a,c,k,i,j] -= 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,e,b,l,m,k] @tensoropt R3[a,b,c,i,k,j] -= 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,e,b,l,m,k] -@tensoropt R3[a,b,c,k,i,j] += 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,e,c,l,m,k] -@tensoropt R3[b,c,a,i,k,j] += 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,e,b,l,m,k] @tensoropt R3[b,c,a,k,i,j] -= 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,e,b,l,m,k] @tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,e,c,l,m,k] -@tensoropt R3[b,a,c,k,i,j] += 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,e,c,l,m,k] -@tensoropt R3[b,c,a,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,e,c,l,m,k] -@tensoropt R3[b,a,c,i,k,j] += 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,e,b,l,m,k] -@tensoropt R3[a,b,c,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,e,b,l,m,k] @tensoropt R3[b,c,a,i,k,j] -= 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,e,c,l,m,k] @tensoropt R3[b,a,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,e,c,l,m,k] @tensoropt R3[c,a,b,j,i,k] -= 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,k,m,j] @tensoropt R3[a,c,b,i,j,k] -= 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,k,m,j] -@tensoropt R3[a,b,c,j,i,k] += 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,k,m,j] -@tensoropt R3[c,a,b,i,j,k] += 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,k,m,j] @tensoropt R3[c,a,b,j,k,i] -= 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,k,m,j] @tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,j,m,k] -@tensoropt R3[a,b,c,j,k,i] += 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,k,m,j] -@tensoropt R3[a,c,b,i,j,k] += 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,j,m,k] -@tensoropt R3[c,a,b,j,k,i] += 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,j,m,k] -@tensoropt R3[a,c,b,j,i,k] += 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,j,m,k] @tensoropt R3[a,c,b,j,k,i] -= 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,j,m,k] @tensoropt R3[a,b,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,j,m,k] @tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[b,a,c,j,k,i] += 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,m,j,k] @tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[a,b,c,j,i,k] += 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,m,j,k] -@tensoropt R3[b,c,a,i,j,k] += 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] @tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] @tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[b,a,c,j,k,i] += 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,c,b,m,j,k] @tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[a,b,c,j,i,k] += 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,c,b,m,j,k] -@tensoropt R3[b,c,a,i,j,k] += 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] @tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] @tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,k,j] @tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] -@tensoropt R3[b,a,c,j,k,i] += 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,k,j] -@tensoropt R3[b,a,c,j,k,i] += 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,j,k] @tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,k,j] @tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] -@tensoropt R3[a,b,c,j,i,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,k,j] -@tensoropt R3[a,b,c,j,i,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,j,k] -@tensoropt R3[b,c,a,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,k,j] -@tensoropt R3[b,c,a,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] @tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,k,j] @tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] @tensoropt R3[a,b,c,j,k,i] -= 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[c,a,b,m,j,k] -@tensoropt R3[a,b,c,j,k,i] += 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[b,c,a,m,j,k] @tensoropt R3[a,b,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[b,a,c,m,j,k] -@tensoropt R3[a,b,c,j,i,k] += 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[a,c,b,m,j,k] -@tensoropt R3[a,b,c,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[c,a,b,m,j,k] @tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[a,b,c,m,j,k] @tensoropt R3[b,c,a,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,k,i,j] -@tensoropt R3[b,a,c,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,c,b,k,i,j] @tensoropt R3[b,a,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,j,i,k] -@tensoropt R3[a,b,c,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,c,b,j,i,k] -@tensoropt R3[b,c,a,i,j,k] += 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,i,j,k] @tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,i,j,k] @tensoropt R3[b,c,a,j,k,i] += 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[b,a,c,j,k,i] -= 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,c,b,m,j,k] @tensoropt R3[b,a,c,j,i,k] += 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] -@tensoropt R3[a,b,c,j,i,k] -= 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,c,b,m,j,k] -@tensoropt R3[b,c,a,i,j,k] -= 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] @tensoropt R3[a,b,c,i,j,k] += 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] oovv = nothing @tensoropt R3[a,b,c,j,k,l] -= fij[i,j] * T3[a,b,c,i,k,l] -@tensoropt R3[a,b,c,j,k,l] += fij[i,j] * T3[c,a,b,i,k,l] -@tensoropt R3[a,b,c,k,j,l] += fij[i,j] * T3[a,c,b,i,k,l] @tensoropt R3[a,b,c,k,j,l] -= fij[i,j] * T3[b,a,c,i,k,l] -@tensoropt R3[a,b,c,k,l,j] += fij[i,j] * T3[b,c,a,i,k,l] @tensoropt R3[a,b,c,k,l,j] -= fij[i,j] * T3[c,a,b,i,k,l] @tensoropt R3[a,b,c,j,i,k] -= fia[l,d] * T2[a,b,l,i] * T2[d,c,j,k] @tensoropt R3[a,c,b,j,k,i] -= fia[l,d] * T2[a,b,l,i] * T2[d,c,j,k] -@tensoropt R3[a,c,b,j,i,k] += fia[l,d] * T2[b,a,l,i] * T2[d,c,j,k] -@tensoropt R3[c,a,b,j,k,i] += fia[l,d] * T2[b,a,l,i] * T2[d,c,j,k] -@tensoropt R3[a,c,b,i,j,k] += fia[l,d] * T2[a,b,l,i] * T2[d,c,j,k] @tensoropt R3[a,b,c,i,j,k] -= fia[l,d] * T2[b,a,l,i] * T2[d,c,j,k] -@tensoropt R3[c,a,b,i,j,k] += fia[l,d] * T2[a,b,l,i] * T2[d,c,k,j] @tensoropt R3[a,c,b,i,j,k] -= fia[l,d] * T2[b,a,l,i] * T2[d,c,k,j] @tensoropt R3[c,a,b,j,k,i] -= fia[l,d] * T2[a,b,l,i] * T2[d,c,k,j] @tensoropt R3[c,a,b,j,i,k] -= fia[l,d] * T2[b,a,l,i] * T2[d,c,k,j] -@tensoropt R3[a,b,c,j,k,i] += fia[l,d] * T2[a,b,l,i] * T2[d,c,k,j] -@tensoropt R3[a,b,c,j,i,k] += fia[l,d] * T2[b,a,l,i] * T2[d,c,k,j] @tensoropt R3[b,c,d,i,j,k] += fab[b,a] * T3[a,c,d,i,j,k] -@tensoropt R3[c,d,b,i,j,k] -= fab[b,a] * T3[a,c,d,i,j,k] -@tensoropt R3[b,c,d,i,j,k] -= fab[b,a] * T3[a,d,c,j,i,k] @tensoropt R3[c,b,d,i,j,k] += fab[b,a] * T3[a,c,d,j,i,k] -@tensoropt R3[c,b,d,i,j,k] -= fab[b,a] * T3[a,d,c,k,i,j] @tensoropt R3[c,d,b,i,j,k] += fab[b,a] * T3[a,c,d,k,i,j] end From 14434a4e6135fa9de3eb00d8bfd4c9ee4e3b1021 Mon Sep 17 00:00:00 2001 From: Thomas Schraivogel Date: Wed, 12 Jun 2024 14:28:41 +0200 Subject: [PATCH 14/44] first (wrong) dc-ccsdt implementation. Have to change prefactors in Q2 --- src/algo/udcccsdt_triples.jl | 219 +++++++++++++++++++++++++++++++++++ src/cc.jl | 8 +- 2 files changed, 223 insertions(+), 4 deletions(-) diff --git a/src/algo/udcccsdt_triples.jl b/src/algo/udcccsdt_triples.jl index a78882f..585de4e 100644 --- a/src/algo/udcccsdt_triples.jl +++ b/src/algo/udcccsdt_triples.jl @@ -1176,3 +1176,222 @@ d_oVvV = nothing @tensoropt R3aab[a,b,A,j,k,I] += fij[i,j] * T3aab[a,b,A,k,i,I] @tensoropt R3aab[a,b,A,k,j,I] -= fij[i,j] * T3aab[a,b,A,k,i,I] end + +function dcccsdt_triples!(EC::ECInfo, R3, T2, T3, fij, fab, fai, fia) +d_vvvv = load(EC,"d_vvvv") +@tensoropt R3[e,c,d,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,j,i,k] +@tensoropt R3[c,e,d,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,i,j,k] +@tensoropt R3[c,d,e,i,j,k] += d_vvvv[c,d,a,b] * T3[a,e,b,i,k,j] +d_vvvv = nothing +d_vvvo = load(EC,"d_vvvo") +@tensoropt R3[d,b,c,j,k,i] += d_vvvo[b,c,a,i] * T2[a,d,k,j] +@tensoropt R3[b,d,c,j,k,i] += d_vvvo[b,c,a,i] * T2[a,d,j,k] +@tensoropt R3[d,b,c,j,i,k] += d_vvvo[c,b,a,i] * T2[a,d,k,j] +@tensoropt R3[b,c,d,j,i,k] += d_vvvo[b,c,a,i] * T2[a,d,j,k] +@tensoropt R3[b,d,c,i,j,k] += d_vvvo[c,b,a,i] * T2[a,d,k,j] +@tensoropt R3[b,c,d,i,j,k] += d_vvvo[c,b,a,i] * T2[a,d,j,k] +d_vvvo = nothing +d_vovv = load(EC,"d_vovv") +@tensoropt R3[c,b,a,j,i,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[c,a,b,j,k,i] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[b,c,a,i,j,k] -= d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,j,k] +@tensoropt R3[b,c,a,j,i,k] -= d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,j,k] +@tensoropt R3[b,a,c,i,j,k] -= d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,k,j] +@tensoropt R3[b,a,c,j,k,i] -= d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,j,k] +@tensoropt R3[a,b,c,j,i,k] -= d_vovv[a,l,e,d] * T2[c,b,l,i] * T2[d,e,k,j] +@tensoropt R3[a,b,c,j,k,i] -= d_vovv[a,l,e,d] * T2[b,c,l,i] * T2[d,e,k,j] +@tensoropt R3[c,b,a,j,k,i] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[b,c,a,j,k,i] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[c,a,b,j,i,k] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[b,a,c,j,i,k] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[a,c,b,i,j,k] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[a,b,c,i,j,k] -= d_vovv[a,l,d,e] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[b,c,a,i,j,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[b,a,c,i,j,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[a,c,b,j,k,i] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[a,b,c,j,i,k] -= d_vovv[a,l,d,e] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[c,b,a,j,i,k] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[b,c,a,i,j,k] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[c,a,b,j,k,i] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,k,j] +@tensoropt R3[b,a,c,i,j,k] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[a,c,b,j,k,i] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[a,b,c,j,i,k] -= d_vovv[a,l,e,d] * T2[b,d,l,i] * T2[e,c,j,k] +@tensoropt R3[c,b,a,j,i,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[c,a,b,j,k,i] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[b,c,a,i,j,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,k,j] +@tensoropt R3[b,a,c,i,j,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[a,c,b,j,k,i] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] +@tensoropt R3[a,b,c,j,i,k] += 2 * d_vovv[a,l,e,d] * T2[d,b,l,i] * T2[e,c,j,k] +d_vovv = nothing +d_vovo = load(EC,"d_vovo") +@tensoropt R3[c,b,d,k,l,j] -= d_vovo[b,i,a,j] * T3[d,a,c,i,l,k] +@tensoropt R3[b,c,d,k,l,j] -= d_vovo[b,i,a,j] * T3[d,a,c,i,k,l] +@tensoropt R3[c,d,b,k,j,l] -= d_vovo[b,i,a,j] * T3[d,a,c,i,l,k] +@tensoropt R3[b,c,d,k,j,l] -= d_vovo[b,i,a,j] * T3[c,a,d,i,k,l] +@tensoropt R3[c,d,b,j,k,l] -= d_vovo[b,i,a,j] * T3[c,a,d,i,l,k] +@tensoropt R3[c,b,d,j,k,l] -= d_vovo[b,i,a,j] * T3[c,a,d,i,k,l] +@tensoropt R3[c,d,b,k,l,j] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] +@tensoropt R3[c,b,d,k,j,l] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] +@tensoropt R3[b,c,d,j,k,l] -= d_vovo[b,i,a,j] * T3[a,c,d,i,k,l] +d_vovo = nothing +d_voov = load(EC,"d_voov") +@tensoropt R3[c,d,b,k,l,j] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] +@tensoropt R3[c,d,b,k,l,j] -= d_voov[b,i,j,a] * T3[c,a,d,i,k,l] +@tensoropt R3[c,b,d,k,j,l] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] +@tensoropt R3[c,b,d,k,j,l] -= d_voov[b,i,j,a] * T3[c,a,d,i,k,l] +@tensoropt R3[b,c,d,j,k,l] -= d_voov[b,i,j,a] * T3[d,a,c,i,l,k] +@tensoropt R3[b,c,d,j,k,l] -= d_voov[b,i,j,a] * T3[c,a,d,i,k,l] +@tensoropt R3[c,d,b,k,l,j] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] +@tensoropt R3[c,b,d,k,j,l] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] +@tensoropt R3[b,c,d,j,k,l] += 2 * d_voov[b,i,j,a] * T3[a,c,d,i,k,l] +d_voov = nothing +d_vooo = load(EC,"d_vooo") +@tensoropt R3[b,a,c,l,j,k] -= d_vooo[a,i,j,k] * T2[c,b,i,l] +@tensoropt R3[a,b,c,j,l,k] -= d_vooo[a,i,j,k] * T2[c,b,i,l] +@tensoropt R3[b,c,a,l,j,k] -= d_vooo[a,i,k,j] * T2[c,b,i,l] +@tensoropt R3[a,b,c,j,k,l] -= d_vooo[a,i,j,k] * T2[b,c,i,l] +@tensoropt R3[b,c,a,j,l,k] -= d_vooo[a,i,k,j] * T2[b,c,i,l] +@tensoropt R3[b,a,c,j,k,l] -= d_vooo[a,i,k,j] * T2[b,c,i,l] +d_vooo = nothing +d_oooo = load(EC,"d_oooo") +@tensoropt R3[a,b,c,m,k,l] += d_oooo[j,i,l,k] * T3[b,c,a,i,j,m] +@tensoropt R3[a,b,c,k,m,l] += d_oooo[j,i,l,k] * T3[a,c,b,i,j,m] +@tensoropt R3[a,b,c,k,l,m] += d_oooo[j,i,l,k] * T3[a,b,c,i,j,m] +d_oooo = nothing +d_oovo = load(EC,"d_oovo") +@tensoropt R3[b,a,c,k,j,i] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] +@tensoropt R3[b,c,a,k,i,j] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] +@tensoropt R3[c,a,b,k,j,i] += d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] +@tensoropt R3[a,c,b,j,k,i] += d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] +@tensoropt R3[c,a,b,k,i,j] += d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] +@tensoropt R3[a,b,c,j,i,k] += d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[c,d,m,k] +@tensoropt R3[a,c,b,i,k,j] += d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] +@tensoropt R3[a,b,c,i,j,k] += d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[c,d,m,k] +@tensoropt R3[b,c,a,k,j,i] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] +@tensoropt R3[b,c,a,j,k,i] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] +@tensoropt R3[b,a,c,k,i,j] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] +@tensoropt R3[b,a,c,j,i,k] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] +@tensoropt R3[a,b,c,i,k,j] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[c,b,m,k] +@tensoropt R3[a,b,c,i,j,k] += d_oovo[m,l,d,i] * T2[a,d,l,j] * T2[b,c,m,k] +@tensoropt R3[a,b,c,j,k,i] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[c,b,m,k] +@tensoropt R3[a,b,c,j,i,k] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] +@tensoropt R3[b,c,a,i,k,j] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] +@tensoropt R3[b,a,c,i,j,k] += d_oovo[m,l,d,i] * T2[d,a,l,j] * T2[b,c,m,k] +@tensoropt R3[c,a,b,j,k,i] += d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,k,j] +@tensoropt R3[a,c,b,j,k,i] += d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,j,k] +@tensoropt R3[c,a,b,j,i,k] += d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,k,j] +@tensoropt R3[a,b,c,j,i,k] += d_oovo[m,l,d,i] * T2[b,a,l,m] * T2[d,c,j,k] +@tensoropt R3[a,c,b,i,j,k] += d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,k,j] +@tensoropt R3[a,b,c,i,j,k] += d_oovo[m,l,d,i] * T2[a,b,l,m] * T2[d,c,j,k] +@tensoropt R3[c,a,b,k,j,i] -= 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] +@tensoropt R3[c,a,b,k,i,j] -= 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] +@tensoropt R3[a,c,b,j,k,i] -= 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] +@tensoropt R3[a,b,c,j,i,k] -= 2 * d_oovo[m,l,d,i] * T2[b,a,l,j] * T2[d,c,m,k] +@tensoropt R3[a,c,b,i,k,j] -= 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * d_oovo[m,l,d,i] * T2[a,b,l,j] * T2[d,c,m,k] +d_oovo = nothing +oovv = ints2(EC,"oovv") +@tensoropt R3[b,a,c,k,i,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,b,e,l,m,k] +@tensoropt R3[a,b,c,i,k,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,b,e,l,m,k] +@tensoropt R3[b,c,a,k,i,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,b,e,l,m,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,c,e,l,m,k] +@tensoropt R3[b,c,a,i,k,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,c,e,l,m,k] +@tensoropt R3[b,a,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,c,e,l,m,k] +@tensoropt R3[b,a,c,k,i,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,c,b,l,m,k] +@tensoropt R3[a,b,c,i,k,j] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,c,b,l,m,k] +@tensoropt R3[b,c,a,k,i,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,c,b,l,m,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,j,i] * T3[e,b,c,l,m,k] +@tensoropt R3[b,c,a,i,k,j] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,b,c,l,m,k] +@tensoropt R3[b,a,c,i,j,k] += oovv[m,l,e,d] * T2[d,a,i,j] * T3[e,b,c,l,m,k] +@tensoropt R3[a,b,c,k,i,j] += oovv[m,l,e,d] * T2[d,e,i,j] * T3[b,c,a,l,m,k] +@tensoropt R3[a,b,c,i,k,j] += oovv[m,l,e,d] * T2[d,e,i,j] * T3[a,c,b,l,m,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[d,e,i,j] * T3[a,b,c,l,m,k] +@tensoropt R3[c,a,b,j,i,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,k,m,j] +@tensoropt R3[a,c,b,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,k,m,j] +@tensoropt R3[c,a,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,k,m,j] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,c,e,j,m,k] +@tensoropt R3[a,c,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,j,m,k] +@tensoropt R3[a,b,c,j,i,k] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,c,e,j,m,k] +@tensoropt R3[b,c,a,j,i,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,k,m,j] +@tensoropt R3[b,c,a,i,j,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,k,m,j] +@tensoropt R3[b,a,c,j,k,i] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,k,m,j] +@tensoropt R3[b,a,c,i,j,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,j,m,k] +@tensoropt R3[a,b,c,j,k,i] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,c,b,j,m,k] +@tensoropt R3[a,b,c,j,i,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,j,m,k] +@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] +@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] +@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] +@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,c,b,k,m,j] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,j,m,k] +@tensoropt R3[c,a,b,j,i,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,k,j] +@tensoropt R3[a,c,b,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,k,j] +@tensoropt R3[c,a,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,k,j] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,m,j,k] +@tensoropt R3[a,c,b,j,k,i] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,j,k] +@tensoropt R3[a,b,c,j,i,k] += oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,m,j,k] +@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[c,a,b,i,j,k] += oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,j,k,i] +@tensoropt R3[a,c,b,i,j,k] += oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,i,k,j] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,b,l,m] * T3[d,e,c,i,j,k] +@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[b,c,a,j,k,i] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[b,a,c,j,i,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[a,b,c,j,k,i] += oovv[m,l,d,e] * T2[d,e,l,i] * T3[c,a,b,m,j,k] +@tensoropt R3[a,b,c,j,i,k] += oovv[m,l,d,e] * T2[d,e,l,i] * T3[b,a,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,d,e] * T2[d,e,l,i] * T3[a,b,c,m,j,k] +@tensoropt R3[b,c,a,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,k,i,j] +@tensoropt R3[b,a,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,j,i,k] +@tensoropt R3[a,b,c,i,j,k] += oovv[m,l,e,d] * T2[a,d,l,m] * T3[e,b,c,i,j,k] +@tensoropt R3[b,a,c,k,i,j] -= 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,e,b,l,m,k] +@tensoropt R3[a,b,c,i,k,j] -= 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[c,e,b,l,m,k] +@tensoropt R3[b,c,a,k,i,j] -= 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[c,e,b,l,m,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,j,i] * T3[b,e,c,l,m,k] +@tensoropt R3[b,c,a,i,k,j] -= 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,e,c,l,m,k] +@tensoropt R3[b,a,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,i,j] * T3[b,e,c,l,m,k] +@tensoropt R3[c,a,b,j,i,k] -= 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,k,m,j] +@tensoropt R3[a,c,b,i,j,k] -= 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,k,m,j] +@tensoropt R3[c,a,b,j,k,i] -= 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,k,m,j] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[b,a,l,i] * T3[d,e,c,j,m,k] +@tensoropt R3[a,c,b,j,k,i] -= 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,j,m,k] +@tensoropt R3[a,b,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[a,b,l,i] * T3[d,e,c,j,m,k] +@tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,d,e] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[a,d,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[b,c,a,j,k,i] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[b,a,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[c,e,b,m,k,j] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[b,e,c,m,j,k] +@tensoropt R3[a,b,c,j,k,i] -= 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[c,a,b,m,j,k] +@tensoropt R3[a,b,c,j,i,k] -= 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[b,a,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,e,l,i] * T3[a,b,c,m,j,k] +@tensoropt R3[b,c,a,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,k,i,j] +@tensoropt R3[b,a,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,j,i,k] +@tensoropt R3[a,b,c,i,j,k] -= 2 * oovv[m,l,e,d] * T2[d,a,l,m] * T3[e,b,c,i,j,k] +@tensoropt R3[b,c,a,j,k,i] += 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[b,a,c,j,i,k] += 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +@tensoropt R3[a,b,c,i,j,k] += 4 * oovv[m,l,e,d] * T2[d,a,l,i] * T3[e,b,c,m,j,k] +oovv = nothing +@tensoropt R3[a,b,c,j,k,l] -= fij[i,j] * T3[a,b,c,i,k,l] +@tensoropt R3[a,b,c,k,j,l] -= fij[i,j] * T3[b,a,c,i,k,l] +@tensoropt R3[a,b,c,k,l,j] -= fij[i,j] * T3[c,a,b,i,k,l] +@tensoropt R3[a,b,c,j,i,k] -= fia[l,d] * T2[a,b,l,i] * T2[d,c,j,k] +@tensoropt R3[a,c,b,j,k,i] -= fia[l,d] * T2[a,b,l,i] * T2[d,c,j,k] +@tensoropt R3[a,b,c,i,j,k] -= fia[l,d] * T2[b,a,l,i] * T2[d,c,j,k] +@tensoropt R3[a,c,b,i,j,k] -= fia[l,d] * T2[b,a,l,i] * T2[d,c,k,j] +@tensoropt R3[c,a,b,j,k,i] -= fia[l,d] * T2[a,b,l,i] * T2[d,c,k,j] +@tensoropt R3[c,a,b,j,i,k] -= fia[l,d] * T2[b,a,l,i] * T2[d,c,k,j] +@tensoropt R3[b,c,d,i,j,k] += fab[b,a] * T3[a,c,d,i,j,k] +@tensoropt R3[c,b,d,i,j,k] += fab[b,a] * T3[a,c,d,j,i,k] +@tensoropt R3[c,d,b,i,j,k] += fab[b,a] * T3[a,c,d,k,i,j] +end diff --git a/src/cc.jl b/src/cc.jl index 8908e9d..434801c 100644 --- a/src/cc.jl +++ b/src/cc.jl @@ -1677,11 +1677,11 @@ function calc_cc_resid(EC::ECInfo, T1, T2, T3; dc=false, tworef=false, fixref=fa t1 = print_time(EC,t1,"ccsdt doubles",2) R3 = zeros(nvirt, nvirt, nvirt, nocc, nocc, nocc) - # if dc - # dcccsdt_triples!(EC, R3a, R3b, R3aab, R3abb, T2a, T2b, T2ab, T3a, T3b, T3aab, T3abb, fij, fab, fIJ, fAB, fai, fAI, fia, fIA) - # else + if dc + dcccsdt_triples!(EC, R3, T2, T3, fij, fab, fai, fia) + else ccsdt_triples!(EC, R3, T2, T3, fij, fab, fai, fia) - # end + end t1 = print_time(EC,t1,"ccsdt triples",2) return R1, R2, R3 From eaa3085310d59585ba0d4ea2eb12c557a10959dd Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Thu, 13 Jun 2024 11:35:51 +0200 Subject: [PATCH 15/44] Make DF-HF and DIIS type stable A new structure `MOs` for orbital coefficients is introduced. --- src/ElemCo.jl | 3 + src/bohf.jl | 147 ++++++++++---------- src/cc.jl | 4 +- src/cc_lagrange.jl | 2 +- src/ccdriver.jl | 3 +- src/dfcc.jl | 2 +- src/dfdump.jl | 10 +- src/dfhf.jl | 32 +++-- src/dfmcscf.jl | 2 +- src/dftools.jl | 39 +++--- src/diis.jl | 52 +++++-- src/ecinfos.jl | 32 +++-- src/fockfactory.jl | 108 +++++---------- src/interfaces/molden.jl | 11 +- src/myio.jl | 40 +++++- src/orbtools.jl | 64 ++++----- src/system/basiscenter.jl | 159 ++++++++------------- src/system/basisset.jl | 33 +++-- src/system/elements.jl | 244 +++++++++++++++++---------------- src/system/integrals_2e3idx.jl | 16 +-- src/system/integrals_2idx.jl | 18 +-- src/system/intlibs.jl | 6 +- src/system/msystem.jl | 8 +- src/system/parse_basis.jl | 32 ++--- src/tensortools.jl | 73 +++++++--- src/wavefunctions.jl | 95 +++++++++++++ 26 files changed, 679 insertions(+), 556 deletions(-) create mode 100644 src/wavefunctions.jl diff --git a/src/ElemCo.jl b/src/ElemCo.jl index 599fbf2..3a0a907 100644 --- a/src/ElemCo.jl +++ b/src/ElemCo.jl @@ -16,6 +16,8 @@ include("system/msystem.jl") include("system/basisset.jl") include("system/integrals.jl") +include("wavefunctions.jl") + include("ecinfos.jl") include("ecmethods.jl") include("tensortools.jl") @@ -54,6 +56,7 @@ using Dates using TensorOperations using .Utils using .ECInfos +using .Wavefunctions using .ECMethods using .TensorTools using .FockFactory diff --git a/src/bohf.jl b/src/bohf.jl index 4e770a2..6038abe 100644 --- a/src/bohf.jl +++ b/src/bohf.jl @@ -7,6 +7,7 @@ using ..ElemCo.Utils using ..ElemCo.Constants using ..ElemCo.ECInfos using ..ElemCo.TensorTools +using ..ElemCo.Wavefunctions using ..ElemCo.FciDump using ..ElemCo.OrbTools using ..ElemCo.FockFactory @@ -16,18 +17,19 @@ export bohf, bouhf export guess_boorb """ - left_from_right(cMOr) + left_from_right(cMOr::MOs) Calculate left BO-MO coefficients from right BO-MO coefficients. """ -function left_from_right(cMOr) - if is_unrestricted_MO(cMOr) - cMOl = AbstractArray[[], []] +function left_from_right(cMOr::MOs) + if is_restricted_MO(cMOr) + cMOl = MOs((inv(cMOr[1]))') + restrict!(cMOl) + else + cMOl = MOs() for ispin = 1:2 cMOl[ispin] = (inv(cMOr[ispin]))' end - else - cMOl = (inv(cMOr))' end return cMOl end @@ -56,7 +58,7 @@ function guess_boorb(EC::ECInfo, guess::Symbol, uhf=false) elseif guess == :GWH || guess == :gwh cMOr = guess_bo_gwh(EC, uhf) elseif guess == :ORB || guess == :orb - cMOr = load(EC,EC.options.wf.orb) + cMOr = load_orbitals(EC, EC.options.wf.orb) else error("Unknown guess for MO coefficients: ", guess) end @@ -71,27 +73,25 @@ end Guess BO-MO coefficients (right) from core Hamiltonian. """ function guess_bo_hcore(EC::ECInfo, uhf) + CMOr_final = MOs() if uhf spins = [:α, :β] if !EC.fd.uhf spins = [:α, :α] end - CMOr_final = AbstractArray[[], []] 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] = real.(cMOr) - else - CMOr_final = real.(cMOr) - end + ϵ, cMOr = eigen(hsmall) + cMOr_final[isp], ϵ = rotate_eigenvectors_to_real(cMOr, ϵ) isp += 1 end + if !uhf + restrict!(CMOr_final) + end return CMOr_final end @@ -103,76 +103,77 @@ end function guess_bo_identity(EC::ECInfo, uhf) norb = length(EC.space[':']) if uhf - return AbstractArray[Matrix{Float64}(I, norb, norb), Matrix{Float64}(I, norb, norb)] + return MOs(Matrix{Float64}(I, norb, norb), Matrix{Float64}(I, norb, norb)) else - return Matrix{Float64}(I, norb, norb) + return MOs(Matrix{Float64}(I, norb, norb)) end end function guess_bo_gwh(EC::ECInfo, uhf) error("not implemented yet") + return MOs() end """ - heatup(EC::ECInfo, cMOl, cMOr, temperature) + heatup(EC::ECInfo, cMOl::MOs, cMOr::MOs, temperature) Heat up BO-MO coefficients to `temperature` according to Fermi-Dirac. - Returns new BO-MO coefficients `cMOl, cMOr` + Returns new BO-MO coefficients `cMOl::MOs, cMOr::MOs` """ -function heatup(EC::ECInfo, cMOl, cMOr, temperature) +function heatup(EC::ECInfo, cMOl::MOs, cMOr::MOs, 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 + if is_restricted_MO(cMOr) return closed_shell_heatup(EC, cMOl, cMOr, temperature) + else + return unrestricted_heatup(EC, cMOl, cMOr, temperature) end end """ - closed_shell_heatup(EC::ECInfo, cMOl, cMOr, temperature) + closed_shell_heatup(EC::ECInfo, cMOl::MOs, cMOr::MOs, 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) +function closed_shell_heatup(EC::ECInfo, cMOl::MOs, cMOr::MOs, temperature) + fock = gen_fock(EC, cMOl[1], cMOr[1]) + ϵ, cMOr_new = eigen(fock) + cMOr[1], ϵ = rotate_eigenvectors_to_real(cMOr_new, ϵ) nocc = n_occ_orbs(EC) nelec = 2*nocc - den4temp = density4temperature(EC, ϵ, cMOr, nocc, nelec, temperature) + den4temp = density4temperature(EC, ϵ, cMOr[1], nocc, nelec, temperature) fock = gen_fock(EC, den4temp) - ϵ,cMOr = eigen(fock) - rotate_eigenvectors_to_real!(cMOr, ϵ) - cMOr = real.(cMOr) + ϵ, cMOr_new = eigen(fock) + cMOr[1], ϵ = rotate_eigenvectors_to_real(cMOr_new, ϵ) cMOl = left_from_right(cMOr) return cMOl, cMOr end -function unrestricted_heatup(EC::ECInfo, cMOl, cMOr, temperature) +""" + unrestricted_heatup(EC::ECInfo, cMOl::MOs, cMOr::MOs, temperature) + + Heat up unrestricted BO-MO coefficients to `temperature` according to Fermi-Dirac. +""" +function unrestricted_heatup(EC::ECInfo, cMOl::MOs, cMOr::MOs, temperature) SP = EC.space fock = gen_ufock(EC, cMOl, cMOr) - ϵ = AbstractArray[[], []] den4temp = AbstractArray[[], []] - cMOr_out = AbstractArray[[], []] - cMOl_out = AbstractArray[[], []] + cMOr_out = MOs() + cMOl_out = MOs() 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]) + ϵ, cMOr_new = eigen(fock[ispin]) + cMOr_out[ispin], ϵ = rotate_eigenvectors_to_real(cMOr_new, ϵ) nocc = length(SP[sp]) nelec = nocc - den4temp[ispin] = density4temperature(EC, ϵ[ispin], cMOr_out[ispin], nocc, nelec, temperature) + den4temp[ispin] = density4temperature(EC, ϵ, 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]) + ϵ, cMOr_new = eigen(fock[ispin]) + cMOr_out[ispin], ϵ = rotate_eigenvectors_to_real(cMOr_new, ϵ) cMOl_out[ispin] = left_from_right(cMOr_out[ispin]) end return cMOl_out, cMOr_out @@ -237,16 +238,16 @@ function bohf(EC::ECInfo) flush(stdout) t0 = time_ns() for it=1:maxit - fock = gen_fock(EC, cMOl, cMOr) + fock = gen_fock(EC, cMOl[1], cMOr[1]) t1 = print_time(EC, t1, "generate Fock matrix", 2) - den = gen_density_matrix(EC, cMOl, cMOr, SP['o']) + den = gen_density_matrix(EC, cMOl[1], cMOr[1], SP['o']) fhsmall = fock + hsmall @tensoropt efhsmall = den[p,q]*fhsmall[p,q] EHF = efhsmall + Enuc ΔE = EHF - previousEHF previousEHF = EHF Δfock = den'*fock - fock*den' - var = sum(abs2,Δfock) + var = sum(abs2, Δfock) tt = (time_ns() - t0)/10^9 if pseudo @printf "%12.8f %10.2e %8.2f \n" EHF var tt @@ -261,28 +262,27 @@ function bohf(EC::ECInfo) if pseudo occ = SP['o'] vir = SP['v'] - ϵ = zeros(Complex{Float64}, norb) - cMOr = zeros(Complex{Float64}, norb, norb) - ϵ[occ],cMOr[occ,occ] = eigen(fock[occ,occ]) - ϵ[vir],cMOr[vir,vir] = eigen(fock[vir,vir]) + ϵ_new = zeros(Complex{Float64}, norb) + cMOr_new = zeros(Complex{Float64}, norb, norb) + ϵ_new[occ],cMOr_new[occ,occ] = eigen(fock[occ,occ]) + ϵ_new[vir],cMOr_new[vir,vir] = eigen(fock[vir,vir]) else - fock, = perform(diis,[fock],[Δfock]) + perform!(diis, [fock], [Δfock]) t1 = print_time(EC, t1, "DIIS", 2) - ϵ,cMOr = eigen(fock) + ϵ_new, cMOr_new = eigen(fock) end t1 = print_time(EC, t1, "diagonalize Fock matrix", 2) - cMOl = (inv(cMOr))' + cMOr[1], ϵ = rotate_eigenvectors_to_real(cMOr_new, ϵ_new) + restrict!(cMOr) + cMOl[1] = (inv(cMOr[1]))' + restrict!(cMOl) # display(ϵ) end - # check MOs to be real - rotate_eigenvectors_to_real!(cMOr,ϵ) - cMOr = real.(cMOr) - cMOl = (inv(cMOr))' println("BO-HF 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[1], description="BOHF right orbitals") + save!(EC, EC.options.wf.orb*EC.options.wf.left, cMOl[1], description="BOHF left orbitals") return EHF end @@ -309,8 +309,10 @@ function bouhf(EC::ECInfo) # 1: alpha, 2: beta (cMOs can become complex(?)) cMOl, cMOr = guess_boorb(EC, EC.options.scf.guess, true) t1 = print_time(EC, t1, "guess orbitals", 2) - ϵ = AbstractArray[zeros(norb), zeros(norb)] - hsmall = [integ1(EC.fd,:α), integ1(EC.fd,:β)] + ϵ= Vector{Float64}[zeros(norb), zeros(norb)] + hsmall = Matrix{Float64}[integ1(EC.fd,:α), integ1(EC.fd,:β)] + efhsmall::Vector{Float64} = [0.0, 0.0] + Δfock = Matrix{Float64}[zeros(norb,norb), zeros(norb,norb)] EHF = 0.0 previousEHF = 0.0 if pseudo @@ -325,8 +327,6 @@ function bouhf(EC::ECInfo) for it=1:maxit fock = gen_ufock(EC, cMOl, cMOr) t1 = print_time(EC, t1, "generate Fock matrix", 2) - efhsmall = Number[0.0, 0.0] - Δfock = AbstractArray[zeros(norb,norb), zeros(norb,norb)] var = 0.0 for (ispin, sp) = enumerate(['o', 'O']) den = gen_density_matrix(EC, cMOl[ispin], cMOr[ispin], SP[sp]) @@ -351,31 +351,26 @@ function bouhf(EC::ECInfo) end t1 = print_time(EC, t1, "HF residual", 2) if !pseudo - fock = perform(diis, fock, Δfock) + perform!(diis, fock, Δfock) t1 = print_time(EC, t1, "DIIS", 2) end for (ispin, ov) = enumerate(["ov", "OV"]) if pseudo occ = SP[ov[1]] vir = SP[ov[2]] - ϵ[ispin] = zeros(Complex{Float64}, norb) - cMOr[ispin] = zeros(Complex{Float64}, norb, norb) - ϵ[ispin][occ],cMOr[ispin][occ,occ] = eigen(fock[ispin][occ,occ]) - ϵ[ispin][vir],cMOr[ispin][vir,vir] = eigen(fock[ispin][vir,vir]) + ϵ_new = zeros(ComplexF64, norb) + cMOr_new = zeros(ComplexF64, norb, norb) + ϵ_new[occ], cMOr_new[occ,occ] = eigen(fock[ispin][occ,occ]) + ϵ_new[vir], cMOr_new[vir,vir] = eigen(fock[ispin][vir,vir]) else - ϵ[ispin],cMOr[ispin] = eigen(fock[ispin]) + ϵ_new, cMOr_new = eigen(fock[ispin]) end + cMOr[ispin], ϵ[ispin] = rotate_eigenvectors_to_real(cMOr_new, ϵ_new) cMOl[ispin] = (inv(cMOr[ispin]))' end t1 = print_time(EC, t1, "diagonalize Fock matrix", 2) # display(ϵ) end - # check MOs to be real - for ispin = 1:2 - rotate_eigenvectors_to_real!(cMOr[ispin],ϵ[ispin]) - cMOr[ispin] = real.(cMOr[ispin]) - cMOl[ispin] = (inv(cMOr[ispin]))' - end println("BO-UHF energy: ", EHF) flush(stdout) delete_temporary_files!(EC) diff --git a/src/cc.jl b/src/cc.jl index 109e3ee..a184b45 100644 --- a/src/cc.jl +++ b/src/cc.jl @@ -2026,7 +2026,7 @@ function calc_cc(EC::ECInfo, method::ECMethod) if restrict spin_project!(EC, Amps...) end - Amps = perform(diis, Amps, Res) + perform!(diis, Amps, Res) save_current_doubles(EC, Amps[doubles]...) En2 = calc_doubles_energy(EC, Amps[doubles]...) En = En2.E @@ -2131,7 +2131,7 @@ function calc_ccsdt(EC::ECInfo, useT3=false, cc3=false) 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]) + perform!(diis, [T1,T2,T3], [R1,R2,R3]) save!(EC, "T_XXX", T3) En1 = calc_singles_energy(EC, T1) En2 = calc_doubles_energy(EC, T2) diff --git a/src/cc_lagrange.jl b/src/cc_lagrange.jl index 06b28c0..403929b 100644 --- a/src/cc_lagrange.jl +++ b/src/cc_lagrange.jl @@ -1191,7 +1191,7 @@ function calc_lm_cc(EC::ECInfo, method::ECMethod) NormR1 = calc_contra_singles_norm(Res[singles]...) update_singles!(EC, LMs[singles]..., Res[singles]...) end - LMs = perform(diis, LMs, Res) + perform!(diis, LMs, Res) if do_sing save_current_singles(EC, LMs[singles]..., prefix="U") end diff --git a/src/ccdriver.jl b/src/ccdriver.jl index 96295c6..9db8e04 100644 --- a/src/ccdriver.jl +++ b/src/ccdriver.jl @@ -8,6 +8,7 @@ using Printf using ..ElemCo.Utils using ..ElemCo.ECInfos using ..ElemCo.ECMethods +using ..ElemCo.Wavefunctions using ..ElemCo.TensorTools using ..ElemCo.DFTools using ..ElemCo.CCTools @@ -382,7 +383,7 @@ end function eval_df_mo_integrals(EC::ECInfo, energies::NamedTuple) t1 = time_ns() cMO = load_orbitals(EC, EC.options.wf.orb) - unrestricted = is_unrestricted_MO(cMO) + unrestricted = !is_restricted_MO(cMO) ERef = generate_DF_integrals(EC, cMO) t1 = print_time(EC, t1, "generate DF integrals", 2) cMO = nothing diff --git a/src/dfcc.jl b/src/dfcc.jl index 92d52c4..2176467 100644 --- a/src/dfcc.jl +++ b/src/dfcc.jl @@ -970,7 +970,7 @@ function calc_svd_dc(EC::ECInfo, method::ECMethod) end T2 += update_deco_doubles(EC, R2) t1 = print_time(EC,t1,"update amplitudes",2) - T1, T2 = perform(diis, [T1,T2], [R1,R2]) + perform!(diis, [T1,T2], [R1,R2]) t1 = print_time(EC,t1,"DIIS",2) En2 = calc_deco_doubles_energy(EC, T2) En = En2.E diff --git a/src/dfdump.jl b/src/dfdump.jl index 97901e1..05b1cbd 100644 --- a/src/dfdump.jl +++ b/src/dfdump.jl @@ -3,6 +3,7 @@ module DfDump using LinearAlgebra, TensorOperations using ..ElemCo.ECInfos using ..ElemCo.BasisSets +using ..ElemCo.Wavefunctions using ..ElemCo.Integrals using ..ElemCo.OrbTools using ..ElemCo.MSystem @@ -154,7 +155,7 @@ function generate_integrals(EC::ECInfo, fdump::FDump, cMOa, cMOb, full_spaces) 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) + fock_jkfit = gen_dffock(EC, MOs(cMOa, cMOb), bao, jkfit) restore_space!(EC, space_save) fock_jkfitMOa = cMOa' * fock_jkfit[1] * cMOa fock_jkfitMOb = cMOb' * fock_jkfit[2] * cMOb @@ -184,8 +185,7 @@ function dfdump(EC::ECInfo) error("Only density-fitted integrals implemented") end cMO = load_orbitals(EC) - norbs = is_unrestricted_MO(cMO) ? size(cMO[1],2) : size(cMO,2) - + norbs = 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) @@ -194,11 +194,11 @@ function dfdump(EC::ECInfo) 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)) + fdump = FDump(norbs, nelec; ms2=ms2, uhf=!is_restricted_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) + generate_integrals(EC, fdump, cMO[1][:,1:end-nfrozvirt], space_save) end restore_space!(EC, space_save) if length(dumpfile) > 0 diff --git a/src/dfhf.jl b/src/dfhf.jl index a42afcc..f76f4a7 100644 --- a/src/dfhf.jl +++ b/src/dfhf.jl @@ -4,6 +4,7 @@ using ..ElemCo.Utils using ..ElemCo.ECInfos using ..ElemCo.Integrals using ..ElemCo.MSystem +using ..ElemCo.Wavefunctions using ..ElemCo.OrbTools using ..ElemCo.DFTools using ..ElemCo.FockFactory @@ -37,12 +38,13 @@ function dfhf(EC::ECInfo) bfit = generate_basis(EC, "jkfit") end t1 = print_time(EC, t1, "generate AO-DF integrals", 2) - cMO = guess_orb(EC,guess) + cMO = guess_orb(EC, guess) t1 = print_time(EC, t1, "guess orbitals", 2) - @assert !is_unrestricted_MO(cMO) "DF-HF only implemented for closed-shell" + @assert is_restricted_MO(cMO) "DF-HF only implemented for closed-shell" + cMO = cMO.α ϵ = zeros(norb) - hsmall = load(EC, "h_AA") - sao = load(EC, "S_AA") + hsmall = load(EC, "h_AA", Val(2)) + sao = load(EC, "S_AA", Val(2)) # display(sao) EHF = 0.0 previousEHF = 0.0 @@ -51,9 +53,9 @@ function dfhf(EC::ECInfo) t0 = time_ns() for it=1:EC.options.scf.maxit if direct - fock = gen_dffock(EC,cMO,bao,bfit) + fock = gen_dffock(EC, cMO, bao, bfit) else - fock = gen_dffock(EC,cMO) + fock = gen_dffock(EC, cMO) end t1 = print_time(EC, t1, "generate DF-Fock matrix", 2) cMO2 = cMO[:,SP['o']] @@ -73,10 +75,12 @@ function dfhf(EC::ECInfo) break end t1 = print_time(EC, t1, "HF residual", 2) - fock, = perform(diis,[fock],[Δfock]) + perform!(diis, [fock], [Δfock]) t1 = print_time(EC, t1, "DIIS", 2) # use Hermitian to ensure real eigenvalues and normalized orbitals - ϵ,cMO = eigen(Hermitian(fock),Hermitian(sao)) + ϵ_new, cMO_new = eigen(Hermitian(fock),Hermitian(sao)) + ϵ .= ϵ_new + cMO .= cMO_new t1 = print_time(EC, t1, "diagonalize Fock matrix", 2) # display(ϵ) end @@ -113,11 +117,9 @@ function dfuhf(EC::ECInfo) bfit = generate_basis(EC, "jkfit") end t1 = print_time(EC, t1, "generate AO-DF integrals", 2) - cMO = guess_orb(EC,guess) + cMO = guess_orb(EC, guess) t1 = print_time(EC, t1, "guess orbitals", 2) - if !is_unrestricted_MO(cMO) - cMO = Array{Float64}[cMO, cMO] - end + unrestrict!(cMO) ϵ = [zeros(norb), zeros(norb)] hsmall = load(EC, "h_AA") sao = load(EC, "S_AA") @@ -129,9 +131,9 @@ function dfuhf(EC::ECInfo) t0 = time_ns() for it=1:EC.options.scf.maxit if direct - fock = gen_dffock(EC,cMO,bao,bfit) + fock = gen_dffock(EC, cMO, bao, bfit) else - fock = gen_dffock(EC,cMO) + fock = gen_dffock(EC, cMO) end t1 = print_time(EC, t1, "generate DF-Fock matrix", 2) efhsmall = Float64[0.0, 0.0] @@ -155,7 +157,7 @@ function dfuhf(EC::ECInfo) break end t1 = print_time(EC, t1, "HF residual", 2) - fock = perform(diis, fock, Δfock) + perform!(diis, fock, Δfock) t1 = print_time(EC, t1, "DIIS", 2) for ispin = 1:2 # use Hermitian to ensure real eigenvalues and normalized orbitals diff --git a/src/dfmcscf.jl b/src/dfmcscf.jl index 8d0f09f..489d672 100644 --- a/src/dfmcscf.jl +++ b/src/dfmcscf.jl @@ -899,7 +899,7 @@ function dfmcscf(EC::ECInfo; direct=false) end # cMO and density matrices initialization - cMO = guess_orb(EC,guess) + cMO = guess_orb(EC,guess).α D1, D2 = denMatCreate(EC) # macro loop parameters initialisation diff --git a/src/dftools.jl b/src/dftools.jl index defde61..419252e 100644 --- a/src/dftools.jl +++ b/src/dftools.jl @@ -6,6 +6,7 @@ using LinearAlgebra, TensorOperations # using TSVD using IterativeSolvers using ..ElemCo.ECInfos +using ..ElemCo.Wavefunctions using ..ElemCo.Integrals using ..ElemCo.MSystem using ..ElemCo.FockFactory @@ -14,7 +15,7 @@ using ..ElemCo.TensorTools export get_auxblks, generate_AO_DF_integrals, generate_DF_integrals """ - get_auxblks(naux, maxblocksize=128, strict=false) + get_auxblks(naux::Int, maxblocksize::Int=128, strict=false) Generate ranges for block indices for auxiliary basis (for loop over blocks). @@ -22,20 +23,25 @@ export get_auxblks, generate_AO_DF_integrals, generate_DF_integrals 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=128, strict=false) +function get_auxblks(naux::Int, maxblocksize::Int=128, strict=false) nauxblks = naux ÷ maxblocksize if nauxblks*maxblocksize < naux nauxblks += 1 end + auxblks = Vector{UnitRange{Int}}(undef, nauxblks) if strict - auxblks = [ (i-1)*maxblocksize+1 : ((i == nauxblks) ? naux : i*maxblocksize) for i in 1:nauxblks ] + for i in 1:nauxblks + start = (i-1)*maxblocksize+1 + stop = (i == nauxblks) ? naux : i*maxblocksize + auxblks[i] = start:stop + end else blocksize = naux ÷ nauxblks n_largeblks = mod(naux, nauxblks) - auxblks = [ (i-1)*(blocksize+1)+1 : i*(blocksize+1) for i in 1:n_largeblks ] + auxblks[1:n_largeblks] = [ (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) + auxblks[i] = start:start+blocksize-1 start += blocksize end end @@ -75,21 +81,22 @@ function generate_AO_DF_integrals(EC::ECInfo, fitbasis="mpfit"; save3idx=true) end """ - generate_3idx_integrals(EC::ECInfo, cMO, fitbasis="mpfit") + generate_3idx_integrals(EC::ECInfo, cMO::MOs, fitbasis="mpfit") Generate ``v_p^{qL}`` with ``v_{pr}^{qs} = v_p^{qL} δ_{LL'} v_r^{sL'}`` and store in file `mmL`. """ -function generate_3idx_integrals(EC::ECInfo, cMO, fitbasis="mpfit") - @assert ndims(cMO) == 2 "unrestricted not implemented yet" +function generate_3idx_integrals(EC::ECInfo, cMO::MOs, fitbasis="mpfit") + @assert is_restricted_MO(cMO) "unrestricted not implemented yet" + cMO1 = cMO[1] bao = generate_basis(EC, "ao") bfit = generate_basis(EC, fitbasis) PQ = eri_2e2idx(bfit) M = sqrtinvchol(PQ, tol = EC.options.cholesky.thred, verbose = true) μνP = eri_2e3idx(bao,bfit) - nm = size(cMO,2) + nm = size(cMO1,2) nL = size(M,2) mmLfile, mmL = newmmap(EC, "mmL", Float64, (nm,nm,nL)) LBlks = get_auxblks(nL) @@ -97,13 +104,13 @@ function generate_3idx_integrals(EC::ECInfo, cMO, fitbasis="mpfit") V_M = @view M[:,L] V_mmL = @view mmL[:,:,L] @tensoropt μνL[μ,ν,L] := μνP[μ,ν,P] * V_M[P,L] - @tensoropt V_mmL[p,q,L] = cMO[μ,p] * μνL[μ,ν,L] * cMO[ν,q] + @tensoropt V_mmL[p,q,L] = cMO1[μ,p] * μνL[μ,ν,L] * cMO1[ν,q] end closemmap(EC, mmLfile, mmL) end """ - generate_DF_integrals(EC::ECInfo, cMO) + generate_DF_integrals(EC::ECInfo, cMO::MOs) Generate ``v_p^{qL}`` and ``f_p^q`` with ``v_{pr}^{qs} = v_p^{qL} δ_{LL'} v_r^{sL'}``. @@ -113,8 +120,8 @@ end Return reference energy (calculated using `jkfit` fitting basis). """ -function generate_DF_integrals(EC::ECInfo, cMO) - @assert ndims(cMO) == 2 "unrestricted not implemented yet" +function generate_DF_integrals(EC::ECInfo, cMO::MOs) + @assert is_restricted_MO(cMO) "unrestricted not implemented yet" if !system_exists(EC.system) error("Molecular system not specified!") end @@ -122,15 +129,15 @@ function generate_DF_integrals(EC::ECInfo, cMO) generate_AO_DF_integrals(EC, "jkfit"; save3idx=false) bao = generate_basis(EC, "ao") bfit = generate_basis(EC, "jkfit") - fock = gen_dffock(EC, cMO, bao, bfit) - fock_MO = cMO' * fock * cMO + fock = gen_dffock(EC, cMO[1], bao, bfit) + fock_MO = cMO[1]' * fock * cMO[1] 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 + hsmall = cMO[1]' * load(EC,"h_AA") * cMO[1] EHF = sum(eps[occ]) + sum(diag(hsmall)[occ]) + nuclear_repulsion(EC.system) # calculate 3-index integrals generate_3idx_integrals(EC, cMO, "mpfit") diff --git a/src/diis.jl b/src/diis.jl index 7fb30d3..e100f92 100644 --- a/src/diis.jl +++ b/src/diis.jl @@ -1,12 +1,29 @@ """ DIIS module for iterative solvers + + This module provides the DIIS (Direct Inversion in the Iterative Subspace) method for iterative solvers. + + The DIIS method is used to accelerate the convergence of iterative solvers by combining + previous solutions to the problem to minimize the residual. + The vectors and residuals are stored in files as `Vector{Vector{Float64}}`. + +# Usage +```julia +diis = Diis(EC) +for it = 1:maxit + # compute Vec = [Vec1,Vec2,...] and Res = [Res1,Res2,...] + # ... + perform!(diis, Vec, Res) + # ... +end + """ module DIIS using LinearAlgebra using ..ElemCo.MIO using ..ElemCo.ECInfos -export Diis, perform +export Diis, perform! """ DIIS object @@ -19,17 +36,17 @@ mutable struct Diis """ use CROP-DIIS instead of the standard DIIS """ cropdiis::Bool """ files for DIIS vectors """ - ampfiles::Array{String} + ampfiles::Vector{String} """ files for DIIS residuals """ - resfiles::Array{String} + resfiles::Vector{String} """ square weights for DIIS residuals components """ - weights::Array{Float64} + weights::Vector{Float64} """ next vector to be replaced """ next::Int """ number of DIIS vectors """ nDim::Int """ B matrix """ - bmat::Array{Float64} + bmat::Matrix{Float64} """ Diis(EC::ECInfo, weights = Float64[]; maxdiis::Int = EC.options.diis.maxdiis, resthr::Float64 = EC.options.diis.resthr) @@ -57,7 +74,7 @@ end Save vectors to file (replacing previous vectors at position `ipos`). """ function saveamps(diis::Diis, vecs, ipos) - miosave(diis.ampfiles[ipos],vecs...) + miosave(diis.ampfiles[ipos], vecs...) end """ @@ -72,16 +89,16 @@ end """ loadvecs(file) - Load vectors from file. + Load vectors from file as `Vector{Vector{Float64}}`. """ function loadvecs(file) - return mioload(file, array_of_arrays = true) + return mioload(file, Val(1)) end """ loadamps(diis::Diis, ipos) - Load vectors from file at position `ipos`. + Load vectors from file at position `ipos` as `Vector{Vector{Float64}}`. """ function loadamps(diis::Diis, ipos) return loadvecs(diis.ampfiles[ipos]) @@ -90,7 +107,7 @@ end """ loadres(diis::Diis, ipos) - Load residuals from file at position `ipos`. + Load residuals from file at position `ipos` as `Vector{Vector{Float64}}`. """ function loadres(diis::Diis, ipos) return loadvecs(diis.resfiles[ipos]) @@ -162,11 +179,14 @@ function update_Bmat(diis::Diis, nDim, Res, ithis) end """ - perform(diis::Diis, Amps, Res) + perform!(diis::Diis, Amps, Res) Perform DIIS. + + `Amps` is an array of vectors and `Res` is an array of residuals. + The vectors `Amps` will be replaced by the DIIS optimized vectors. """ -function perform(diis::Diis, Amps, Res) +function perform!(diis::Diis, Amps, Res) if diis.nDim < diis.maxdiis diis.nDim += 1 end @@ -214,10 +234,14 @@ function perform(diis::Diis, Amps, Res) # println("DIIS: ", thisResDot, " -> ", optres2) Opt = combine(diis, diis.ampfiles, coeffs) saveamps(diis, Opt, ithis) - return Opt else - return combine(diis, diis.ampfiles, coeffs) + Opt = combine(diis, diis.ampfiles, coeffs) + end + # replace Amps with Opt vectors keeping the shape of Amps + for i in eachindex(Amps) + Amps[i][:] = Opt[i] end + return Amps end end diff --git a/src/ecinfos.jl b/src/ecinfos.jl index 4265678..5a77812 100644 --- a/src/ecinfos.jl +++ b/src/ecinfos.jl @@ -38,7 +38,7 @@ Base.@kwdef mutable struct ECInfo <: AbstractECInfo """ options. """ options::Options = Options() """ molecular system. """ - system::AbstractSystem = FlexibleSystem(Atom[], infinite_box(3), fill(DirichletZero(), 3)) + system::FlexibleSystem = FlexibleSystem(Atom[], infinite_box(3), fill(DirichletZero(), 3)) """ fcidump. """ fd::FDump = FDump() """ information about (temporary) files. @@ -143,7 +143,7 @@ function setup_space!(EC::ECInfo, norb, nelec, ms2, orbsym) 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['o'], SP['v'], SP['O'], SP['V'] = get_occvirt(occa, occb, norb, nelec; ms2, orbsym, EC.options.wf.ignore_error) SP['d'] = intersect(SP['o'], SP['O']) SP['s'] = setdiff(SP['o'], SP['d']) SP['S'] = setdiff(SP['O'], SP['d']) @@ -535,7 +535,7 @@ function parse_orbstring(orbs::String; orbsym=Vector{Int}()) if first(orbs1) == ':' orbs1 = "1"*orbs1 end - orblist=Vector{Int}() + orblist=Int[] for range in filter(!isempty, split(orbs1,';')) if first(range) == ':' sym = filter(!isempty, split(range[2:end],'.'))[2] @@ -544,13 +544,13 @@ function parse_orbstring(orbs::String; orbsym=Vector{Int}()) firstlast = filter(!isempty, split(range,':')) if length(firstlast) == 1 # add the orbital - orblist=push!(orblist, symorb2orb(firstlast[1],symoffset)) + push!(orblist, symorb2orb(firstlast[1],symoffset)) else length(firstlast) == 2 || error("Someting wrong in range $range in orbstring $orbs") firstorb = symorb2orb(firstlast[1],symoffset) lastorb = symorb2orb(firstlast[2],symoffset) # add the range - orblist=vcat(orblist,[firstorb:lastorb]...) + append!(orblist, [firstorb:lastorb;]) end end allunique(orblist) || error("Repeated orbitals found in orbstring $orbs") @@ -559,12 +559,12 @@ function parse_orbstring(orbs::String; orbsym=Vector{Int}()) end """ - symorb2orb(symorb::SubString, symoffset::Vector{Int}) + symorb2orb(symorb::AbstractString, 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}) +function symorb2orb(symorb::AbstractString, symoffset::Vector{Int}) if occursin(".",symorb) orb, sym = filter(!isempty, split(symorb,'.')) @assert(parse(Int,sym) <= length(symoffset),"Symmetry label $sym larger than maximum of orbsym vector.") @@ -577,28 +577,30 @@ function symorb2orb(symorb::SubString, symoffset::Vector{Int}) end """ - get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym=Vector{Int}) + get_occvirt(occas::String, occbs::String, norb, nelec; ms2=0, orbsym=Vector{Int}, ignore_error=false) Use a +/- string to specify the occupation. If `occbs`=="-", the occupation from `occas` is used (closed-shell). If both are "-", the occupation is deduced from `nelec` and `ms2`. The optional argument `orbsym` is a vector with length norb of orbital symmetries (1 to 8) for each orbital. """ -function get_occvirt(EC::ECInfo, occas::String, occbs::String, norb, nelec; ms2=0, orbsym=Vector{Int}()) +function get_occvirt(occas::String, occbs::String, norb::Int, nelec::Int; ms2=0, orbsym=Vector{Int}(), ignore_error=false) @assert(isodd(ms2) == isodd(nelec), "Inconsistency in ms2 (2*S) and number of electrons.") + occa = Int[] + occb = Int[] if occas != "-" - occa = parse_orbstring(occas; orbsym) + append!(occa, parse_orbstring(occas; orbsym)) if occbs == "-" # copy occa to occb - occb = deepcopy(occa) + append!(occb, occa) else - occb = parse_orbstring(occbs; orbsym) + append!(occb, parse_orbstring(occbs; orbsym)) end - if length(occa)+length(occb) != nelec && !EC.options.wf.ignore_error + if length(occa)+length(occb) != nelec && !ignore_error error("Inconsistency in OCCA ($occas) and OCCB ($occbs) definitions and the number of electrons ($nelec). Use ignore_error wf option to ignore.") end else - occa = [1:(nelec+ms2)÷2;] - occb = [1:(nelec-ms2)÷2;] + append!(occa, [1:(nelec+ms2)÷2;]) + append!(occb, [1:(nelec-ms2)÷2;]) end virta = [ i for i in 1:norb if i ∉ occa ] virtb = [ i for i in 1:norb if i ∉ occb ] diff --git a/src/fockfactory.jl b/src/fockfactory.jl index 6a4bb07..dd267bc 100644 --- a/src/fockfactory.jl +++ b/src/fockfactory.jl @@ -10,6 +10,7 @@ using LinearAlgebra using TensorOperations using ..ElemCo.ECInfos using ..ElemCo.TensorTools +using ..ElemCo.Wavefunctions using ..ElemCo.FciDump using ..ElemCo.Integrals using ..ElemCo.OrbTools @@ -59,12 +60,12 @@ function gen_fock(EC::ECInfo, spincase::Symbol) end """ - gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occvec) + gen_density_matrix(EC::ECInfo, CMOl::Matrix, CMOr::Matrix, occvec) 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) +function gen_density_matrix(EC::ECInfo, CMOl::Matrix, CMOr::Matrix, occvec) CMOlo = CMOl[:,occvec] CMOro = CMOr[:,occvec] @tensoropt den[r,s] := CMOlo[r,i]*CMOro[s,i] @@ -77,12 +78,12 @@ function gen_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray end """ - gen_frac_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray, occupation) + gen_frac_density_matrix(EC::ECInfo, CMOl::Matrix, CMOr::Matrix, 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) +function gen_frac_density_matrix(EC::ECInfo, CMOl::Matrix, CMOr::Matrix, occupation) @assert length(occupation) == size(CMOr,2) "Wrong occupation vector length!" CMOrn = CMOr .* occupation' @tensoropt den[r,s] := CMOl[r,i]*CMOrn[s,i] @@ -95,11 +96,11 @@ function gen_frac_density_matrix(EC::ECInfo, CMOl::AbstractArray, CMOr::Abstract end """ - gen_fock(EC::ECInfo, den::AbstractArray) + gen_fock(EC::ECInfo, den::Matrix) Calculate closed-shell fock matrix from FCIDump integrals and density matrix `den`. """ -function gen_fock(EC::ECInfo, den::AbstractArray) +function gen_fock(EC::ECInfo, den::Matrix) @tensoropt begin fock[p,q] := integ1(EC.fd,:α)[p,q] fock[p,q] += ints2(EC,"::::",:α)[p,r,q,s] * den[r,s] @@ -109,11 +110,11 @@ function gen_fock(EC::ECInfo, den::AbstractArray) end """ - gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray) + gen_fock(EC::ECInfo, CMOl::Matrix, CMOr::Matrix) Calculate closed-shell fock matrix from FCIDump integrals and orbitals `CMOl`, `CMOr`. """ -function gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray) +function gen_fock(EC::ECInfo, CMOl::Matrix, CMOr::Matrix) @assert EC.space['o'] == EC.space['O'] # closed-shell occ2 = EC.space['o'] den = gen_density_matrix(EC, CMOl, CMOr, occ2) @@ -126,13 +127,13 @@ function gen_fock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray) end """ - gen_fock(EC::ECInfo, spincase::Symbol, CMOl::AbstractArray, CMOr::AbstractArray) + gen_fock(EC::ECInfo, spincase::Symbol, CMOl::Matrix, CMOr::Matrix) 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::Symbol, CMOl::AbstractArray, CMOr::AbstractArray, - CMOlOS::AbstractArray, CMOrOS::AbstractArray) +function gen_fock(EC::ECInfo, spincase::Symbol, CMOl::Matrix, CMOr::Matrix, + CMOlOS::Matrix, CMOrOS::Matrix) if spincase == :α denOS = gen_density_matrix(EC, CMOlOS, CMOrOS, EC.space['O']) @tensoropt fock[p,q] := ints2(EC,"::::",:αβ)[p,r,q,s]*denOS[r,s] @@ -151,13 +152,13 @@ function gen_fock(EC::ECInfo, spincase::Symbol, CMOl::AbstractArray, CMOr::Abstr end """ - gen_fock(EC::ECInfo, spincase::Symbol, den::AbstractArray, denOS::AbstractArray) + gen_fock(EC::ECInfo, spincase::Symbol, den::Matrix, denOS::Matrix) 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) + den::Matrix, denOS::Matrix) if spincase == :α @tensoropt fock[p,q] := ints2(EC,"::::",:αβ)[p,r,q,s]*denOS[r,s] else @@ -171,14 +172,15 @@ function gen_fock(EC::ECInfo, spincase::Symbol, end """ - gen_ufock(EC::ECInfo, CMOl::AbstractArray, CMOr::AbstractArray) + gen_ufock(EC::ECInfo, CMOl::MOs, CMOr::MOs) 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, :α, cMOl[1], cMOr[1], cMOl[2], cMOr[2]), gen_fock(EC, :β, cMOl[2], cMOr[2], cMOl[1], cMOr[1])] +function gen_ufock(EC::ECInfo, cMOl::MOs, cMOr::MOs) + return Matrix{Float64}[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 """ @@ -187,51 +189,18 @@ end 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) - - 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) - 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 + return Matrix{Float64}[gen_fock(EC, :α, den[1], den[2]), gen_fock(EC, :β, den[2], den[1])] end """ - gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit) + gen_dffock(EC::ECInfo, cMO::Matrix{Float64}, 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!" +function gen_dffock(EC::ECInfo, cMO::Matrix{Float64}, bao, bfit) μνP = eri_2e3idx(bao,bfit) - PL = load(EC,"C_PL") - hsmall = load(EC,"h_AA") + PL = load2idx(EC, "C_PL") + hsmall = load2idx(EC, "h_AA") # println(size(Ppq)) @assert EC.space['o'] == EC.space['O'] "Closed-shell only!" occ2 = EC.space['o'] @@ -248,20 +217,19 @@ function gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit) end """ - gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit) + gen_dffock(EC::ECInfo, cMO::MOs, bao, bfit) 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!" +function gen_dffock(EC::ECInfo, cMO::MOs, bao, bfit) μνP = eri_2e3idx(bao,bfit) - PL = load(EC,"C_PL") - hsmall = load(EC,"h_AA") + PL = load2idx(EC,"C_PL") + hsmall = load2idx(EC,"h_AA") # println(size(Ppq)) occa = EC.space['o'] occb = EC.space['O'] - CMOo = [cMO[1][:,occa], cMO[2][:,occb]] - fock = Array{Float64}[zeros(size(hsmall)), zeros(size(hsmall))] + CMOo = Matrix{Float64}[cMO[1][:,occa], cMO[2][:,occb]] + fock = Matrix{Float64}[zeros(size(hsmall)), zeros(size(hsmall))] cL = zeros(size(PL,2)) for isp = 1:2 # loop over [α, β] @tensoropt begin @@ -281,18 +249,17 @@ function gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray, bao, bfit) end """ - gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray) + gen_dffock(EC::ECInfo, cMO::Matrix{Float64}) Compute closed-shell DF-HF Fock matrix in AO basis (using precalculated Cholesky-decomposed integrals). """ -function gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray) - @assert !is_unrestricted_MO(cMO) "Restricted orbitals only!" +function gen_dffock(EC::ECInfo, cMO::Matrix{Float64}) @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") + μνL = load3idx(EC,"AAL") + hsmall = load2idx(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] @@ -303,19 +270,18 @@ function gen_closed_shell_dffock(EC::ECInfo, cMO::AbstractArray) end """ - gen_unrestricted_dffock(EC::ECInfo, cMO::AbstractArray) + gen_dffock(EC::ECInfo, cMO::MOs) 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!" +function gen_dffock(EC::ECInfo, cMO::MOs) occa = EC.space['o'] occb = EC.space['O'] CMOo = [cMO[1][:,occa], cMO[2][:,occb]] - hsmall = load(EC,"h_AA") + hsmall = load2idx(EC,"h_AA") fock = Array{Float64}[zeros(size(hsmall)), zeros(size(hsmall))] - μνL = load(EC,"AAL") + μνL = load3idx(EC,"AAL") L = zeros(size(μνL,3)) for isp = 1:2 # loop over [α, β] @tensoropt begin diff --git a/src/interfaces/molden.jl b/src/interfaces/molden.jl index 636cfc8..4de1a75 100644 --- a/src/interfaces/molden.jl +++ b/src/interfaces/molden.jl @@ -11,6 +11,7 @@ using ..ElemCo.Utils using ..ElemCo.ECInfos using ..ElemCo.MSystem using ..ElemCo.BasisSets +using ..ElemCo.Wavefunctions using ..ElemCo.OrbTools export is_molden_file, write_molden_orbitals @@ -104,15 +105,15 @@ function write_molden_orbitals(EC::ECInfo, filename::String) maxl > 5 && println(f, "[13I]") end #TODO use correct energies and occupations - if is_unrestricted_MO(orbs) + if is_restricted_MO(orbs) + energies = zeros(size(orbs,2)) + occupation = zeros(size(orbs,2)) + printmos(f, orbs, order, energies, occupation) + else energies = zeros(size(orbs[1],2)) occupation = zeros(size(orbs[1],2)) printmos(f, orbs[1], order, energies, occupation) printmos(f, orbs[2], order, energies, occupation, "Beta") - else - energies = zeros(size(orbs,2)) - occupation = zeros(size(orbs,2)) - printmos(f, orbs, order, energies, occupation) end end end diff --git a/src/myio.jl b/src/myio.jl index 7918a88..fcc1929 100644 --- a/src/myio.jl +++ b/src/myio.jl @@ -65,6 +65,7 @@ end Type-stable load arrays from a file `fname`. Return an array of arrays. All arrays have the same type `T` and have `N` dimensions. + For `N = 1`, return vectors even if the original array was a multi-dimensional array. """ function mioload(fname::String, ::Val{N}, T::Type=Float64) where {N} io = open(fname) @@ -80,10 +81,18 @@ function mioload(fname::String, ::Val{N}, T::Type=Float64) where {N} for ia in 1:narray ndim = read(io, Int) dims = Int[] - for idim in 1:ndim - append!(dims, read(io, Int)) + if N == 1 + len = 1 + for idim in 1:ndim + len *= read(io, Int) + end + append!(dims, len) + else + @assert N == ndim "Inconsistency in reading dimensions of data!" + for idim in 1:ndim + append!(dims, read(io, Int)) + end end - @assert N == length(dims) "Inconsistency in reading dimensions of data!" push!(arrs, Array{T,N}(undef, (dims...))) end for ia in 1:narray @@ -148,6 +157,31 @@ function mionewmmap(fname::String, Type, dims::Tuple{Vararg{Int}}) return io, mmap(io, Array{Type,length(dims)}, dims) end +# for N = 1:6 +# docstr = """ +# mionewmmap(fname::String, Type, dims::NTuple{$N, Int}) + +# Create a new memory-map file for writing (overwrites existing file). +# Return a pointer to the file and the mmaped array. +# """ +# @eval begin +# @doc $docstr +# function mionewmmap(fname::String, Type, dims::NTuple{$N, 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,$N}, dims) +# end +# end +# end + """ mioclosemmap(io::IO, array::AbstractArray) diff --git a/src/orbtools.jl b/src/orbtools.jl index 6337cb2..ad49cec 100644 --- a/src/orbtools.jl +++ b/src/orbtools.jl @@ -12,8 +12,9 @@ using ..ElemCo.BasisSets using ..ElemCo.Integrals using ..ElemCo.MSystem using ..ElemCo.TensorTools +using ..ElemCo.Wavefunctions -export guess_orb, load_orbitals, orbital_energies, is_unrestricted_MO +export guess_orb, load_orbitals, orbital_energies export show_orbitals export rotate_orbs, rotate_orbs!, normalize_phase! @@ -26,7 +27,7 @@ function guess_hcore(EC::ECInfo) hsmall = load(EC, "h_AA", Val(2)) sao = load(EC, "S_AA", Val(2)) ϵ, cMO = eigen(Hermitian(hsmall), Hermitian(sao)) - return cMO + return MOs(cMO) end """ @@ -46,11 +47,12 @@ function guess_sad(EC::ECInfo) sao = load(EC, "S_AA", Val(2)) denao = smin2ao' * diagm(eldist./diag(smin)) * smin2ao eigs, cMO = eigen(Hermitian(-denao), Hermitian(sao)) - return cMO + return MOs(cMO) end function guess_gwh(EC::ECInfo) error("not implemented yet") + return MOs() end """ @@ -69,10 +71,11 @@ 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.wf.orb) + orbs = load_all(EC, EC.options.wf.orb, Val(2)) + return MOs(orbs...) else error("unknown guess type") - return Float64[] + return MOs() end end @@ -84,6 +87,8 @@ end - from file `orbsfile` if not empty - from file [`WfOptions.orb`](@ref ECInfos.WfOptions) if not empty - error if all files are empty + + Returns `::MOs`. """ function load_orbitals(EC::ECInfo, orbsfile::String="") if !isempty(strip(orbsfile)) @@ -93,7 +98,7 @@ function load_orbitals(EC::ECInfo, orbsfile::String="") else error("no orbitals found") end - return load(EC, orbsfile) + return MOs(load_all(EC, orbsfile, Val(2))...) end """ @@ -114,23 +119,6 @@ function orbital_energies(EC::ECInfo, spincase::Symbol=:α) return ϵo, ϵv end -""" - is_unrestricted_MO(cMO::AbstractArray) - - Return `true` if `cMO` is unrestricted MO coefficients of the form - [CMOα, CMOβ]. -""" -function is_unrestricted_MO(cMO::AbstractArray) - if ndims(cMO) == 1 - return true - elseif ndims(cMO) == 2 - return false - else - error("Wrong number of dimensions in cMO: ", ndims(cMO)) - end -end - - """ rotate_orbs(EC::ECInfo, orb1, orb2, angle=90; spin::Symbol=:α) @@ -140,30 +128,28 @@ end function rotate_orbs(EC::ECInfo, orb1, orb2, angle=90; spin::Symbol=:α) cMO = load_orbitals(EC) descr = file_description(EC, EC.options.wf.orb) - if is_unrestricted_MO(cMO) - isp = (spin == :α) ? 1 : 2 - cMOrot = cMO[isp] + if is_restricted_MO(cMO) + cMOrot = cMO[1] else - cMOrot = cMO + cMOrot = cMO[spin] end rotate_orbs!(cMOrot, orb1, orb2, angle) descr *= " rot$(orb1)&$(orb2)by$(angle)" - if is_unrestricted_MO(cMO) - save!(EC, EC.options.wf.orb, cMO..., description=descr) + if is_restricted_MO(cMO) + save!(EC, EC.options.wf.orb, cMO[1], description=descr) else - save!(EC, EC.options.wf.orb, cMO, description=descr) + save!(EC, EC.options.wf.orb, cMO..., description=descr) end end """ - rotate_orbs!(cMO::AbstractArray, orb1, orb2, angle=90) + rotate_orbs!(cMO::Matrix, orb1, orb2, angle=90) Rotate orbitals `orb1` and `orb2` from `cMO` by `angle` degrees. `cMO` is a matrix of MO coefficients. """ -function rotate_orbs!(cMO::AbstractArray, orb1, orb2, angle=90) - @assert ndims(cMO) == 2 "Wrong number of dimensions in cMO: $(ndims(cMO))" +function rotate_orbs!(cMO::Matrix, orb1, orb2, angle=90) if orb1 > size(cMO,2) || orb2 > size(cMO,2) error("orbital index out of range") end @@ -186,27 +172,27 @@ function show_orbitals(EC::ECInfo, range=nothing) cMO = load_orbitals(EC) descr = file_description(EC, EC.options.wf.orb) if isnothing(range) - range = 1:size(cMO,2) + range = 1:size(cMO, 2) end println(range," orbitals from $descr") - if is_unrestricted_MO(cMO) + if is_restricted_MO(cMO) + show_orbitals(EC, cMO[1], basis, range) + else println("Alpha orbitals:") show_orbitals(EC, cMO[1], basis, range) println("Beta orbitals:") show_orbitals(EC, cMO[2], basis, range) - else - show_orbitals(EC, cMO, basis, range) end end """ - show_orbitals(EC::ECInfo, cMO::AbstractArray, basis::BasisSet, range=1:size(cMO,2) + show_orbitals(EC::ECInfo, cMO::Matrix, basis::BasisSet, range=1:size(cMO,2) Print the MO coefficients in `cMO` with respect to the atomic orbitals in `basis`. `range` is a range of molecular orbitals to be printed. """ -function show_orbitals(EC::ECInfo, cMO::AbstractArray, basis::BasisSet, range=1:size(cMO,2)) +function show_orbitals(EC::ECInfo, cMO::Matrix, basis::BasisSet, range=1:size(cMO,2)) aos = ao_list(basis) nao = length(aos) nmo = size(cMO,2) diff --git a/src/system/basiscenter.jl b/src/system/basiscenter.jl index b62c59d..8f88eb3 100644 --- a/src/system/basiscenter.jl +++ b/src/system/basiscenter.jl @@ -16,47 +16,9 @@ struct BasisContraction end """ - AbstractAngularShell + AngularShell - Abstract type for angular shells, i.e, subshells with the same angular momentum. - For general contracted basis sets, the angular shell is a collection of all subshells - with the same l quantum number. - For some other basis sets (e.g., the def2-family), the angular shell can be a - single subshell with a specific l quantum number. - See [`SphericalAngularShell`](@ref) and [`CartesianAngularShell`](@ref). - `id` is the index of the angular shell in the basis set. -""" -abstract type AbstractAngularShell end - -""" - SphericalAngularShell - - Type for spherical angular shells, i.e, subshells with the same angular momentum. - For general contracted basis sets, the angular shell is a collection of all subshells - with the same l quantum number. - For some other basis sets (e.g., the def2-family), the angular shell can be a - single subshell with a specific l quantum number. - `id` is the index of the angular shell in the basis set. - - $(TYPEDFIELDS) -""" -mutable struct SphericalAngularShell <: AbstractAngularShell - """ element symbol (e.g., "H")""" - element::String - """ angular momentum""" - l::Int - """ array of exponents""" - exponents::BVector - """ array of subshells (contractions)""" - subshells::Vector{BasisContraction} - """ index of the angular shell in the basis set""" - id::Int -end - -""" - CartesianAngularShell - - Type for cartesian angular shells, i.e, subshells with the same angular momentum. + Type for angular shells, i.e, subshells with the same angular momentum. For general contracted basis sets, the angular shell is a collection of all subshells with the same l quantum number. For some other basis sets (e.g., the def2-family), the angular shell can be a @@ -65,7 +27,7 @@ end $(TYPEDFIELDS) """ -mutable struct CartesianAngularShell <: AbstractAngularShell +mutable struct AngularShell """ element symbol (e.g., "H")""" element::String """ angular momentum""" @@ -95,7 +57,7 @@ struct BasisCenter """ name of the basis set (e.g., "cc-pVDZ")""" basis::String """ array of angular shells""" - shells::Vector{AbstractAngularShell} + shells::Vector{AngularShell} end function BasisCenter(atom::Atom, basis="", basisfunctions=[]) @@ -115,15 +77,15 @@ function Base.length(bc::BasisContraction) return length(bc.coefs) end -function Base.getindex(ashell::AbstractAngularShell, i::Int) +function Base.getindex(ashell::AngularShell, i::Int) return ashell.subshells[i] end -function Base.setindex!(ashell::AbstractAngularShell, val, i::Int) +function Base.setindex!(ashell::AngularShell, val, i::Int) ashell.subshells[i] = val end -function Base.length(ashell::AbstractAngularShell) +function Base.length(ashell::AngularShell) return length(ashell.subshells) end @@ -154,7 +116,7 @@ function Base.show(io::IO, bc::BasisContraction) end end -function Base.show(io::IO, ashell::AbstractAngularShell) +function Base.show(io::IO, ashell::AngularShell) print(io, subshell_char(ashell.l), ", ", ashell.element) for exp in ashell.exponents print(io, ", ", exp) @@ -165,7 +127,7 @@ function Base.show(io::IO, ashell::AbstractAngularShell) end end -function Base.show(io::IO, ashs::Vector{<:AbstractAngularShell}) +function Base.show(io::IO, ashs::Vector{<:AngularShell}) for ashell in ashs println(io, ashell) end @@ -181,11 +143,11 @@ end angularshells(cen::BasisCenter) = cen.shells """ - n_subshells(ashell::AbstractAngularShell) + n_subshells(ashell::AngularShell) Return the number of subshells in the angular shell. """ -n_subshells(ashell::AbstractAngularShell) = length(ashell.subshells) +n_subshells(ashell::AngularShell) = length(ashell.subshells) """ n_primitives(subshell::BasisContraction) @@ -195,11 +157,11 @@ n_subshells(ashell::AbstractAngularShell) = length(ashell.subshells) n_primitives(subshell::BasisContraction) = length(subshell.exprange) """ - n_primitives(ashell::AbstractAngularShell) + n_primitives(ashell::AngularShell) Return the total number of primitives in the angular shell. """ -n_primitives(ashell::AbstractAngularShell) = length(ashell.exponents) +n_primitives(ashell::AngularShell) = length(ashell.exponents) """ n_coefficients(subshell::BasisContraction) @@ -209,41 +171,34 @@ n_primitives(ashell::AbstractAngularShell) = length(ashell.exponents) n_coefficients(subshell::BasisContraction) = length(subshell.coefs) """ - n_coefficients(ashell::AbstractAngularShell) + n_coefficients(ashell::AngularShell) Return the total number of coefficients in the angular shell. """ -n_coefficients(ashell::AbstractAngularShell) = sum(n_coefficients, ashell.subshells) +n_coefficients(ashell::AngularShell) = sum(n_coefficients, ashell.subshells) """ - n_coefficients_1mat(ashell::AbstractAngularShell) + n_coefficients_1mat(ashell::AngularShell) Return the number of coefficients in the angular shell for a single contraction matrix. The missing coefficients will be set to zero. """ -n_coefficients_1mat(ashell::AbstractAngularShell) = n_primitives(ashell) * n_subshells(ashell) +n_coefficients_1mat(ashell::AngularShell) = n_primitives(ashell) * n_subshells(ashell) """ - n_ao4subshell(ashell::SphericalAngularShell) + n_ao4subshell(ashell::AngularShell, cartesian::Bool) Return the number of atomic orbitals for the subshell. """ -n_ao4subshell(ashell::SphericalAngularShell) = 2*ashell.l + 1 +n_ao4subshell(ashell::AngularShell, cartesian::Bool) = cartesian ? (ashell.l + 1)*(ashell.l + 2) ÷ 2 : 2*ashell.l + 1 """ - n_ao4subshell(ashell::CartesianAngularShell) - - Return the number of atomic orbitals for the subshell. -""" -n_ao4subshell(ashell::CartesianAngularShell) = (ashell.l + 1)*(ashell.l + 2) ÷ 2 - -""" - n_ao(ashell::AbstractAngularShell) + n_ao(ashell::AngularShell, cartesian::Bool) Return the number of atomic orbitals in the angular shell. """ -n_ao(ashell::AbstractAngularShell) = n_ao4subshell(ashell) * n_subshells(ashell) +n_ao(ashell::AngularShell, cartesian::Bool) = n_ao4subshell(ashell, cartesian) * n_subshells(ashell) """ n_angularshells(atom::BasisCenter) @@ -260,7 +215,12 @@ end Return the number of subshells in the basis set for `atom`. """ function n_subshells(atom::BasisCenter) - return sum(n_subshells, atom.shells) + # return sum(n_subshells, atom.shells) + n = 0 + for ashell in atom.shells + n += n_subshells(ashell) + end + return n end """ @@ -269,40 +229,41 @@ end Return the number of primitives in the basis set for `atom`. """ function n_primitives(atom::BasisCenter) - return sum(n_primitives, atom.shells) + # return sum(n_primitives, atom.shells) + n = 0 + for ashell in atom.shells + n += n_primitives(ashell) + end + return n end """ - n_ao(atom::BasisCenter) + n_ao(atom::BasisCenter, cartesian::Bool) Return the number of atomic orbitals in the basis set for `atom`. """ -function n_ao(atom::BasisCenter) - return sum(n_ao, atom.shells) +function n_ao(atom::BasisCenter, cartesian::Bool) + # return sum(x->n_ao(x, cartesian), atom.shells) + n = 0 + for ashell in atom.shells + n += n_ao(ashell, cartesian) + end + return n end """ - coefficients_1mat(ashell::AbstractAngularShell) + coefficients_1mat(ashell::AngularShell, cartesian::Bool) Return a single contraction matrix of the coefficients in the angular shell (nprimitives × nsubshells). The contractions are normalized. The missing coefficients are set to zero in the matrix. """ -function coefficients_1mat end - -function coefficients_1mat(ashell::CartesianAngularShell) - coefs = zeros(n_primitives(ashell), n_subshells(ashell)) - for (i, subshell) in enumerate(ashell.subshells) - coefs[subshell.exprange, i] .= normalize_cartesian_contraction(subshell.coefs, ashell.exponents[subshell.exprange], ashell.l) - end - return coefs -end - -function coefficients_1mat(ashell::SphericalAngularShell) +function coefficients_1mat(ashell::AngularShell, cartesian::Bool) coefs = zeros(n_primitives(ashell), n_subshells(ashell)) + normalize = cartesian ? normalize_cartesian_contraction : normalize_spherical_contraction for (i, subshell) in enumerate(ashell.subshells) - coefs[subshell.exprange, i] .= normalize_spherical_contraction(subshell.coefs, ashell.exponents[subshell.exprange], ashell.l) + coefs[subshell.exprange, i] .= normalize(subshell.coefs, ashell.exponents[subshell.exprange], ashell.l) end return coefs end @@ -311,15 +272,15 @@ end const DOUBLEFACTORIAL = [1, 3, 15, 105, 945, 10395, 135135, 2027025, 34459425] """ - normalize_contraction(subshell::BasisContraction, ashell::AbstractAngularShell) + normalize_contraction(subshell::BasisContraction, ashell::AngularShell, cartesian::Bool) Normalize the contraction coefficients in `subshell`. The subshell has to be part of the angular shell `ashell`. Return the normalized contraction. """ -function normalize_contraction(subshell::BasisContraction, ashell::AbstractAngularShell) - if isa(ashell, CartesianAngularShell) +function normalize_contraction(subshell::BasisContraction, ashell::AngularShell, cartesian::Bool) + if cartesian return normalize_cartesian_contraction(subshell.coefs, ashell.exponents[subshell.exprange], ashell.l) else return normalize_spherical_contraction(subshell.coefs, ashell.exponents[subshell.exprange], ashell.l) @@ -377,40 +338,36 @@ function normalize_cartesian_contraction(contraction, exponents, l) end """ - generate_angularshell(elem, l, exponents; cartesian=false) + generate_angularshell(elem, l, exponents) Generate an angular shell with angular momentum `l` and exponents. The contractions have to be added later. - Return an angular shell of type [`SphericalAngularShell`](@ref) or [`CartesianAngularShell`](@ref). + Return an angular shell of type [`AngularShell`](@ref). """ -function generate_angularshell(elem, l, exponents; cartesian=false) - if cartesian - return CartesianAngularShell(elem, l, exponents, BasisContraction[], 0) - else - return SphericalAngularShell(elem, l, exponents, BasisContraction[], 0) - end +function generate_angularshell(elem, l, exponents) + return AngularShell(elem, l, exponents, BasisContraction[], 0) end """ - add_subshell!(ashell::AbstractAngularShell, exprange, contraction) + add_subshell!(ashell::AngularShell, exprange, contraction) Add a subshell to the angular shell. """ -function add_subshell!(ashell::AbstractAngularShell, exprange, contraction) - push!(ashell.subshells, BasisContraction(exprange, BVector(contraction))) +function add_subshell!(ashell::AngularShell, exprange, contraction) + push!(ashell.subshells, BasisContraction(exprange, contraction)) end -function set_id!(ashell::AbstractAngularShell, id) +function set_id!(ashell::AngularShell, id) ashell.id = id end """ - set_id!(ashells::AbstractArray{AbstractAngularShell}, start_id) + set_id!(ashells::AbstractArray{AngularShell}, start_id) Set the id for each angular shell in the array. Return the next id. """ -function set_id!(ashells::AbstractArray{AbstractAngularShell}, start_id) +function set_id!(ashells::AbstractArray{AngularShell}, start_id) id = start_id for ashell in ashells set_id!(ashell, id) diff --git a/src/system/basisset.jl b/src/system/basisset.jl index d236a21..d39fd2f 100644 --- a/src/system/basisset.jl +++ b/src/system/basisset.jl @@ -18,7 +18,7 @@ using ..ElemCo.MSystem using ..ElemCo.AbstractEC export BasisCenter, BasisSet -export BasisContraction, AbstractAngularShell, SphericalAngularShell, CartesianAngularShell +export BasisContraction, AngularShell export shell_range, center_range, is_cartesian, combine export n_subshells, n_primitives, n_coefficients, n_angularshells, n_ao export normalize_contraction @@ -50,20 +50,22 @@ struct BasisSet center_ranges::Vector{UnitRange{Int}} """ angular shell ranges for each basis sets in a combined set.""" shell_ranges::Vector{UnitRange{Int}} + """ cartesian basis set """ + cartesian::Bool """ infos for integral library.""" lib::AbstractILib end -function BasisSet(centers::Vector{BasisCenter}, lib::AbstractILib) +function BasisSet(centers::Vector{BasisCenter}, cartesian::Bool, lib::AbstractILib) shell_indices = [CartesianIndex(i, j) for (i,c) in enumerate(centers) for j in 1:n_angularshells(c)] center_ranges = [1:length(centers)] shell_ranges = [1:length(shell_indices)] - return BasisSet(centers, shell_indices, center_ranges, shell_ranges, lib) + return BasisSet(centers, shell_indices, center_ranges, shell_ranges, cartesian, lib) end -function BasisSet(centers::Vector{BasisCenter}, center_ranges, shell_ranges, lib::AbstractILib) +function BasisSet(centers::Vector{BasisCenter}, center_ranges, shell_ranges, cartesian::Bool, lib::AbstractILib) shell_indices = [CartesianIndex(i, j) for (i,c) in enumerate(centers) for j in 1:n_angularshells(c)] - return BasisSet(centers, shell_indices, center_ranges, shell_ranges, lib) + return BasisSet(centers, shell_indices, center_ranges, shell_ranges, cartesian, lib) end """ @@ -123,7 +125,8 @@ function combine(bs1::BasisSet, bs2::BasisSet) set_id!(centers, 1) center_ranges = vcat(bs1.center_ranges, [r .+ length(bs1.centers) for r in bs2.center_ranges]) shell_ranges = vcat(bs1.shell_ranges, [r .+ length(bs1.shell_indices) for r in bs2.shell_ranges]) - return BasisSet(centers, center_ranges, shell_ranges, ILibcint5(centers)) + cartesian = bs1.cartesian && bs2.cartesian + return BasisSet(centers, center_ranges, shell_ranges, cartesian, ILibcint5(centers, cartesian)) end function Base.show(io::IO, bs::BasisSet) @@ -157,7 +160,7 @@ center_range(bs::BasisSet, i::Int=1) = bs.center_ranges[i] Check if the basis set is Cartesian. """ -is_cartesian(bs::BasisSet) = bs[1] isa CartesianAngularShell +is_cartesian(bs::BasisSet) = bs.cartesian """ basis_name(atoms, type="ao") @@ -183,7 +186,7 @@ end If `basisset` is provided, it is used as the basis set. """ function generate_basis(EC::AbstractECInfo, type="ao"; basisset::AbstractString="") - return generate_basis(EC.system, type; EC.options.int.cartesian, basisset) + return generate_basis(EC.system, type; cartesian=EC.options.int.cartesian, basisset=basisset) end """ @@ -195,7 +198,7 @@ end `type` can be `"ao"`, `"mpfit"` or `"jkfit"`. If `basisset` is provided, it is used as the basis set. """ -function generate_basis(ms::AbstractSystem, type="ao"; cartesian=false, basisset::AbstractString="") +function generate_basis(ms::AbstractSystem, type="ao"; cartesian::Bool=false, basisset::AbstractString="") array_of_centers = BasisCenter[] id = 1 for atom in ms @@ -207,11 +210,11 @@ function generate_basis(ms::AbstractSystem, type="ao"; cartesian=false, basisset basisname = guess_basis_name(atom, type) end end - basisfunctions = parse_basis(basisname, atom; cartesian) + basisfunctions = parse_basis(basisname, atom) id = set_id!(basisfunctions, id) push!(array_of_centers, BasisCenter(atom, basisname, basisfunctions)) end - return BasisSet(array_of_centers, ILibcint5(array_of_centers)) + return BasisSet(array_of_centers, cartesian, ILibcint5(array_of_centers, cartesian)) end """ @@ -256,8 +259,8 @@ n_primitives(atoms) = sum(n_primitives, atoms) Return the number of atomic orbitals in the basis set. """ -n_ao(atoms::BasisSet) = sum(n_ao, atoms.centers) -n_ao(atoms) = sum(n_ao, atoms) +n_ao(atoms::BasisSet) = sum(x->n_ao(x, atoms.cartesian), atoms.centers) +n_ao(atoms, cartesian) = sum(x->n_ao(x, cartesian), atoms) """ @@ -268,19 +271,19 @@ n_ao(atoms) = sum(n_ao, atoms) For a combined basis set, use `ibas` to select the basis set. """ function ao_list(basis::BasisSet, ibas=1) - out = AbstractAtomicOrbital[] if is_cartesian(basis) AtomicOrbital = CartesianAtomicOrbital else AtomicOrbital = SphericalAtomicOrbital end + out = AtomicOrbital[] nnumber = zeros(Int, length(SUBSHELL2L)) for ic in center_range(basis, ibas) nnumber .= 0 for ash in basis.centers[ic].shells for (isubshell, con) in enumerate(ash.subshells) nnumber[ash.l+1] += 1 - for iao in 1:n_ao4subshell(ash) + for iao in 1:n_ao4subshell(ash, basis.cartesian) ml = iao - 1 - ash.l push!(out, AtomicOrbital(ic, ash.id, isubshell, nnumber[ash.l+1], ash.l, ml)) end diff --git a/src/system/elements.jl b/src/system/elements.jl index 431d782..b5e035b 100644 --- a/src/system/elements.jl +++ b/src/system/elements.jl @@ -12,125 +12,125 @@ export SUBSHELLS_NAMES, SUBSHELL2L, ncoreorbs, electron_distribution4element Elements with corresponding atomic numbers, atomic masses, name, electron configuration, large core, small core (w/o semi-core). """ -const ELEMENTS = Dict( - "H" => [1, 1.00784, "Hydrogen" , "1s^1" , "" , ""] , - "HE" => [2, 4.00260, "Helium" , "1s^2" , "" , ""], - "LI" => [3, 6.938 , "Lithium" , "[HE]2s^1" , "[HE]" , "[HE]"], - "BE" => [4, 9.01218, "Beryllium" , "[HE]2s^2" , "[HE]" , "[HE]"], - "B" => [5, 10.806 , "Boron" , "[HE]2s^2 2p^1" , "[HE]" , "[HE]"], - "C" => [6, 12.0096 , "Carbon" , "[HE]2s^2 2p^2" , "[HE]" , "[HE]"], - "N" => [7, 14.00643, "Nitrogen" , "[HE]2s^2 2p^3" , "[HE]" , "[HE]"], - "O" => [8, 15.99903, "Oxygen" , "[HE]2s^2 2p^4" , "[HE]" , "[HE]"], - "F" => [9, 18.99840, "Fluorine" , "[HE]2s^2 2p^5" , "[HE]" , "[HE]"], - "NE" => [10, 20.1797 , "Neon" , "[HE]2s^2 2p^6" , "[HE]" , "[HE]"], - "NA" => [11, 22.98977, "Sodium" , "[NE]3s^1" , "[NE]" , "[NE]"], - "MG" => [12, 24.304 , "Magnesium" , "[NE]3s^2" , "[NE]" , "[NE]"], - "AL" => [13, 26.9815 , "Aluminum" , "[NE]3s^2 3p^1" , "[NE]" , "[NE]"], - "SI" => [14, 28.0855 , "Silicon" , "[NE]3s^2 3p^2" , "[NE]" , "[NE]"], - "P" => [15, 30.97376, "Phosphorus" , "[NE]3s^2 3p^3" , "[NE]" , "[NE]"], - "S" => [16, 32.065 , "Sulfur" , "[NE]3s^2 3p^4" , "[NE]" , "[NE]"], - "CL" => [17, 35.453 , "Chlorine" , "[NE]3s^2 3p^5" , "[NE]" , "[NE]"], - "AR" => [18, 39.948 , "Argon" , "[NE]3s^2 3p^6" , "[NE]" , "[NE]"], - "K" => [19, 39.0983 , "Potassium" , "[AR]4s^1" , "[AR]" , "[AR]"], - "CA" => [20, 40.078 , "Calcium" , "[AR]4s^2" , "[AR]" , "[AR]"], - "SC" => [21, 44.9559 , "Scandium" , "[AR]3d^1 4s^2" , "[AR]" , "[NE]"], - "TI" => [22, 47.867 , "Titanium" , "[AR]3d^2 4s^2" , "[AR]" , "[NE]"], - "V" => [23, 50.9415 , "Vanadium" , "[AR]3d^3 4s^2" , "[AR]" , "[NE]"], - "CR" => [24, 51.9961 , "Chromium" , "[AR]3d^5 4s^1" , "[AR]" , "[NE]"], - "MN" => [25, 54.9380 , "Manganese" , "[AR]3d^5 4s^2" , "[AR]" , "[NE]"], - "FE" => [26, 55.845 , "Iron" , "[AR]3d^6 4s^2" , "[AR]" , "[NE]"], - "CO" => [27, 58.9332 , "Cobalt" , "[AR]3d^7 4s^1" , "[AR]" , "[NE]"], - "NI" => [28, 58.6934 , "Nickel" , "[AR]3d^8 4s^2" , "[AR]" , "[NE]"], - "CU" => [29, 63.546 , "Copper" , "[AR]3d^10 4s^1" , "[AR]3d^10" , "[NE]"], - "ZN" => [30, 65.38 , "Zinc" , "[AR]3d^10 4s^2" , "[AR]3d^10" , "[AR]3d^10"], - "GA" => [31, 69.723 , "Gallium" , "[AR]3d^10 4s^2 4p^1" , "[AR]3d^10" , "[AR]3d^10"], - "GE" => [32, 72.64 , "Germanium" , "[AR]3d^10 4s^2 4p^2" , "[AR]3d^10" , "[AR]3d^10"], - "AS" => [33, 74.9216 , "Arsenic" , "[AR]3d^10 4s^2 4p^3" , "[AR]3d^10" , "[AR]3d^10"], - "SE" => [34, 78.96 , "Selenium" , "[AR]3d^10 4s^2 4p^4" , "[AR]3d^10" , "[AR]3d^10"], - "BR" => [35, 79.904 , "Bromine" , "[AR]3d^10 4s^2 4p^5" , "[AR]3d^10" , "[AR]3d^10"], - "KR" => [36, 83.80 , "Krypton" , "[AR]3d^10 4s^2 4p^6" , "[AR]3d^10" , "[AR]3d^10"], - "RB" => [37, 85.4678 , "Rubidium" , "[KR]5s^1" , "[KR]" , "[KR]"], - "SR" => [38, 87.62 , "Strontium" , "[KR]5s^2" , "[KR]" , "[KR]"], - "Y" => [39, 88.9059 , "Yttrium" , "[KR]4d^1 5s^2" , "[KR]" , "[AR]"], - "ZR" => [40, 91.224 , "Zirconium" , "[KR]4d^2 5s^2" , "[KR]" , "[AR]"], - "NB" => [41, 92.9064 , "Niobium" , "[KR]4d^4 5s^1" , "[KR]" , "[AR]"], - "MO" => [42, 95.94 , "Molybdenum" , "[KR]4d^5 5s^1" , "[KR]" , "[AR]"], - "TC" => [43, 98.0 , "Technetium" , "[KR]4d^5 5s^2" , "[KR]" , "[AR]"], - "RU" => [44, 101.07 , "Ruthenium" , "[KR]4d^7 5s^1" , "[KR]" , "[AR]"], - "RH" => [45, 102.9055, "Rhodium" , "[KR]4d^8 5s^1" , "[KR]" , "[AR]"], - "PD" => [46, 106.42 , "Palladium" , "[KR]4d^10" , "[KR]" , "[AR]"], - "AG" => [47, 107.8682, "Silver" , "[KR]4d^10 5s^1" , "[PD]" , "[AR]"], - "CD" => [48, 112.411 , "Cadmium" , "[KR]4d^10 5s^2" , "[PD]" , "[PD]"], - "IN" => [49, 114.818 , "Indium" , "[KR]4d^10 5s^2 5p^1" , "[PD]" , "[PD]"], - "SN" => [50, 118.710 , "Tin" , "[KR]4d^10 5s^2 5p^2" , "[PD]" , "[PD]"], - "SB" => [51, 121.760 , "Antimony" , "[KR]4d^10 5s^2 5p^3" , "[PD]" , "[PD]"], - "TE" => [52, 127.60 , "Tellurium" , "[KR]4d^10 5s^2 5p^4" , "[PD]" , "[PD]"], - "I" => [53, 126.9045, "Iodine" , "[KR]4d^10 5s^2 5p^5" , "[PD]" , "[PD]"], - "XE" => [54, 131.29 , "Xenon" , "[KR]4d^10 5s^2 5p^6" , "[PD]" , "[PD]"], - "CS" => [55, 132.9054, "Caesium" , "[XE]6s^1" , "[XE]" , "[XE]"], - "BA" => [56, 137.327 , "Barium" , "[XE]6s^2" , "[XE]" , "[XE]"], - "LA" => [57, 138.9055, "Lanthanum" , "[XE]5d^1 6s^2" , "[XE]" , "[KR]"], - "CE" => [58, 140.116 , "Cerium" , "[XE]4f^1 5d^1 6s^2" , "[XE]" , "[KR]"], - "PR" => [59, 140.9077,"Praseodymium", "[XE]4f^3 6s^2" , "[XE]" , "[KR]"], - "ND" => [60, 144.24 , "Neodymium" , "[XE]4f^4 6s^2" , "[XE]" , "[KR]"], - "PM" => [61, 145.0 , "Promethium" , "[XE]4f^5 6s^2" , "[XE]" , "[KR]"], - "SM" => [62, 150.36 , "Samarium" , "[XE]4f^6 6s^2" , "[XE]" , "[KR]"], - "EU" => [63, 151.964 , "Europium" , "[XE]4f^7 6s^2" , "[XE]" , "[KR]"], - "GD" => [64, 157.25 , "Gadolinium" , "[XE]4f^7 5d^1 6s^2" , "[XE]" , "[KR]"], - "TB" => [65, 158.9254, "Terbium" , "[XE]4f^9 6s^2" , "[XE]" , "[KR]"], - "DY" => [66, 162.50 , "Dysprosium" , "[XE]4f^10 6s^2" , "[XE]" , "[KR]"], - "HO" => [67, 164.9304, "Holmium" , "[XE]4f^11 6s^2" , "[XE]" , "[KR]"], - "ER" => [68, 167.26 , "Erbium" , "[XE]4f^12 6s^2" , "[XE]" , "[KR]"], - "TM" => [69, 168.9342, "Thulium" , "[XE]4f^13 6s^2" , "[XE]" , "[KR]"], - "YB" => [70, 173.04 , "Ytterbium" , "[XE]4f^14 6s^2" , "[XE]4f^14" , "[KR]"], - "LU" => [71, 174.967 , "Lutetium" , "[XE]4f^14 5d^1 6s^2" , "[XE]4f^14" , "[KR]"], - "HF" => [72, 178.49 , "Hafnium" , "[XE]4f^14 5d^2 6s^2" , "[XE]4f^14" , "[KR]"], - "TA" => [73, 180.9479, "Tantalum" , "[XE]4f^14 5d^3 6s^2" , "[XE]4f^14" , "[KR]"], - "W" => [74, 183.84 , "Tungsten" , "[XE]4f^14 5d^4 6s^2" , "[XE]4f^14" , "[KR]"], - "RE" => [75, 186.207 , "Rhenium" , "[XE]4f^14 5d^5 6s^2" , "[XE]4f^14" , "[KR]"], - "OS" => [76, 190.23 , "Osmium" , "[XE]4f^14 5d^6 6s^2" , "[XE]4f^14" , "[KR]"], - "IR" => [77, 192.217 , "Iridium" , "[XE]4f^14 5d^7 6s^2" , "[XE]4f^14" , "[KR]"], - "PT" => [78, 195.078 , "Platinum" , "[XE]4f^14 5d^9 6s^1" , "[XE]4f^14" , "[KR]"], - "AU" => [79, 196.9665, "Gold" , "[XE]4f^14 5d^10 6s^1", "[XE]4f^14 5d^10", "[KR]"], - "HG" => [80, 200.59 , "Mercury" , "[XE]4f^14 5d^10 6s^2", "[XE]4f^14 5d^10", "[KR]"], - "TL" => [81, 204.3833, "Thallium" , "[XE]4f^14 5d^10 6s^2 6p^1", "[XE]4f^14 5d^10", "[KR]"], - "PB" => [82, 207.2 , "Lead" , "[XE]4f^14 5d^10 6s^2 6p^2", "[XE]4f^14 5d^10", "[KR]"], - "BI" => [83, 208.9804, "Bismuth" , "[XE]4f^14 5d^10 6s^2 6p^3", "[XE]4f^14 5d^10", "[KR]"], - "PO" => [84, 209.0 , "Polonium" , "[XE]4f^14 5d^10 6s^2 6p^4", "[XE]4f^14 5d^10", "[KR]"], - "AT" => [85, 210.0 , "Astatine" , "[XE]4f^14 5d^10 6s^2 6p^5", "[XE]4f^14 5d^10", "[KR]"], - "RN" => [86, 222.0 , "Radon" , "[XE]4f^14 5d^10 6s^2 6p^6", "[XE]4f^14 5d^10", "[KR]"], - "FR" => [87, 223.0 , "Francium" , "[RN]7s^1" , "[RN]" , "[RN]"], - "RA" => [88, 226.0 , "Radium" , "[RN]7s^2" , "[RN]" , "[RN]"], - "AC" => [89, 227.0 , "Actinium" , "[RN]6d^1 7s^2" , "[RN]" , "[XE]"], - "TH" => [90, 232.0381, "Thorium" , "[RN]6d^2 7s^2" , "[RN]" , "[XE]"], - "PA" => [91, 231.0359,"Protactinium", "[RN]5f^2 6d^1 7s^2" , "[RN]" , "[XE]"], - "U" => [92, 238.0289, "Uranium" , "[RN]5f^3 6d^1 7s^2" , "[RN]" , "[XE]"], - "NP" => [93, 237.0 , "Neptunium" , "[RN]5f^4 6d^1 7s^2" , "[RN]" , "[XE]"], - "PU" => [94, 244.0 , "Plutonium" , "[RN]5f^6 7s^2" , "[RN]" , "[XE]"], - "AM" => [95, 243.0 , "Americium" , "[RN]5f^7 7s^2" , "[RN]" , "[XE]"], - "CM" => [96, 247.0 , "Curium" , "[RN]5f^7 6d^1 7s^2" , "[RN]" , "[XE]"], - "BK" => [97, 247.0 , "Berkelium" , "[RN]5f^9 7s^2" , "[RN]" , "[XE]"], - "CF" => [98, 251.0 , "Californium", "[RN]5f^10 7s^2" , "[RN]" , "[XE]"], - "ES" => [99, 252.0 , "Einsteinium", "[RN]5f^11 7s^2" , "[RN]" , "[XE]"], - "FM" =>[100, 257.0 , "Fermium" , "[RN]5f^12 7s^2" , "[RN]" , "[XE]"], - "MD" =>[101, 258.0 , "Mendelevium", "[RN]5f^13 7s^2" , "[RN]" , "[XE]"], - "NO" =>[102, 259.0 , "Nobelium" , "[RN]5f^14 7s^2" , "[RN]5f^14" , "[XE]"], - "LR" =>[103, 262.0 , "Lawrencium" , "[RN]5f^14 7s^2 7p^1" , "[RN]5f^14" , "[XE]"], - "RF" =>[104, 261.0 ,"Rutherfordium", "[RN]5f^14 6d^2 7s^2", "[RN]5f^14" , "[XE]"], - "DB" =>[105, 262.0 , "Dubnium" , "[RN]5f^14 6d^3 7s^2" , "[RN]5f^14" , "[XE]"], - "SG" =>[106, 266.0 , "Seaborgium" , "[RN]5f^14 6d^4 7s^2" , "[RN]5f^14" , "[XE]"], - "BH" =>[107, 264.0 , "Bohrium" , "[RN]5f^14 6d^5 7s^2" , "[RN]5f^14" , "[XE]"], - "HS" =>[108, 277.0 , "Hassium" , "[RN]5f^14 6d^6 7s^2" , "[RN]5f^14" , "[XE]"], - "MT" =>[109, 268.0 , "Meitnerium" , "[RN]5f^14 6d^7 7s^2" , "[RN]5f^14" , "[XE]"], - "DS" =>[110, 281.0 ,"Darmstadtium", "[RN]5f^14 6d^9 7s^1" , "[RN]5f^14" , "[XE]"], - "RG" =>[111, 272.0 , "Roentgenium", "[RN]5f^14 6d^10 7s^1", "[RN]5f^14 6d^10", "[XE]"], - "CN" =>[112, 285.0 , "Copernicium", "[RN]5f^14 6d^10 7s^2", "[RN]5f^14 6d^10", "[XE]"], - "NH" =>[113, 284.0 , "Nihonium" , "[RN]5f^14 6d^10 7s^2 7p^1", "[RN]5f^14 6d^10", "[XE]"], - "FL" =>[114, 289.0 , "Flerovium" , "[RN]5f^14 6d^10 7s^2 7p^2", "[RN]5f^14 6d^10", "[XE]"], - "MC" =>[115, 288.0 , "Moscovium" , "[RN]5f^14 6d^10 7s^2 7p^3", "[RN]5f^14 6d^10", "[XE]"], - "LV" =>[116, 293.0 , "Livermorium", "[RN]5f^14 6d^10 7s^2 7p^4", "[RN]5f^14 6d^10", "[XE]"], - "TS" =>[117, 294.0 , "Tennessine" , "[RN]5f^14 6d^10 7s^2 7p^5", "[RN]5f^14 6d^10", "[XE]"], - "OG" =>[118, 294.0 , "Oganesson" , "[RN]5f^14 6d^10 7s^2 7p^6", "[RN]5f^14 6d^10", "[XE]"] +const ELEMENTS::Dict{String,Tuple{Int,Float64,String,String,String,String}} = Dict( + "H" => (1, 1.00784, "Hydrogen" , "1s^1" , "" , "") , + "HE" => (2, 4.00260, "Helium" , "1s^2" , "" , ""), + "LI" => (3, 6.938 , "Lithium" , "[HE]2s^1" , "[HE]" , "[HE]"), + "BE" => (4, 9.01218, "Beryllium" , "[HE]2s^2" , "[HE]" , "[HE]"), + "B" => (5, 10.806 , "Boron" , "[HE]2s^2 2p^1" , "[HE]" , "[HE]"), + "C" => (6, 12.0096 , "Carbon" , "[HE]2s^2 2p^2" , "[HE]" , "[HE]"), + "N" => (7, 14.00643, "Nitrogen" , "[HE]2s^2 2p^3" , "[HE]" , "[HE]"), + "O" => (8, 15.99903, "Oxygen" , "[HE]2s^2 2p^4" , "[HE]" , "[HE]"), + "F" => (9, 18.99840, "Fluorine" , "[HE]2s^2 2p^5" , "[HE]" , "[HE]"), + "NE" => (10, 20.1797 , "Neon" , "[HE]2s^2 2p^6" , "[HE]" , "[HE]"), + "NA" => (11, 22.98977, "Sodium" , "[NE]3s^1" , "[NE]" , "[NE]"), + "MG" => (12, 24.304 , "Magnesium" , "[NE]3s^2" , "[NE]" , "[NE]"), + "AL" => (13, 26.9815 , "Aluminum" , "[NE]3s^2 3p^1" , "[NE]" , "[NE]"), + "SI" => (14, 28.0855 , "Silicon" , "[NE]3s^2 3p^2" , "[NE]" , "[NE]"), + "P" => (15, 30.97376, "Phosphorus" , "[NE]3s^2 3p^3" , "[NE]" , "[NE]"), + "S" => (16, 32.065 , "Sulfur" , "[NE]3s^2 3p^4" , "[NE]" , "[NE]"), + "CL" => (17, 35.453 , "Chlorine" , "[NE]3s^2 3p^5" , "[NE]" , "[NE]"), + "AR" => (18, 39.948 , "Argon" , "[NE]3s^2 3p^6" , "[NE]" , "[NE]"), + "K" => (19, 39.0983 , "Potassium" , "[AR]4s^1" , "[AR]" , "[AR]"), + "CA" => (20, 40.078 , "Calcium" , "[AR]4s^2" , "[AR]" , "[AR]"), + "SC" => (21, 44.9559 , "Scandium" , "[AR]3d^1 4s^2" , "[AR]" , "[NE]"), + "TI" => (22, 47.867 , "Titanium" , "[AR]3d^2 4s^2" , "[AR]" , "[NE]"), + "V" => (23, 50.9415 , "Vanadium" , "[AR]3d^3 4s^2" , "[AR]" , "[NE]"), + "CR" => (24, 51.9961 , "Chromium" , "[AR]3d^5 4s^1" , "[AR]" , "[NE]"), + "MN" => (25, 54.9380 , "Manganese" , "[AR]3d^5 4s^2" , "[AR]" , "[NE]"), + "FE" => (26, 55.845 , "Iron" , "[AR]3d^6 4s^2" , "[AR]" , "[NE]"), + "CO" => (27, 58.9332 , "Cobalt" , "[AR]3d^7 4s^1" , "[AR]" , "[NE]"), + "NI" => (28, 58.6934 , "Nickel" , "[AR]3d^8 4s^2" , "[AR]" , "[NE]"), + "CU" => (29, 63.546 , "Copper" , "[AR]3d^10 4s^1" , "[AR]3d^10" , "[NE]"), + "ZN" => (30, 65.38 , "Zinc" , "[AR]3d^10 4s^2" , "[AR]3d^10" , "[AR]3d^10"), + "GA" => (31, 69.723 , "Gallium" , "[AR]3d^10 4s^2 4p^1" , "[AR]3d^10" , "[AR]3d^10"), + "GE" => (32, 72.64 , "Germanium" , "[AR]3d^10 4s^2 4p^2" , "[AR]3d^10" , "[AR]3d^10"), + "AS" => (33, 74.9216 , "Arsenic" , "[AR]3d^10 4s^2 4p^3" , "[AR]3d^10" , "[AR]3d^10"), + "SE" => (34, 78.96 , "Selenium" , "[AR]3d^10 4s^2 4p^4" , "[AR]3d^10" , "[AR]3d^10"), + "BR" => (35, 79.904 , "Bromine" , "[AR]3d^10 4s^2 4p^5" , "[AR]3d^10" , "[AR]3d^10"), + "KR" => (36, 83.80 , "Krypton" , "[AR]3d^10 4s^2 4p^6" , "[AR]3d^10" , "[AR]3d^10"), + "RB" => (37, 85.4678 , "Rubidium" , "[KR]5s^1" , "[KR]" , "[KR]"), + "SR" => (38, 87.62 , "Strontium" , "[KR]5s^2" , "[KR]" , "[KR]"), + "Y" => (39, 88.9059 , "Yttrium" , "[KR]4d^1 5s^2" , "[KR]" , "[AR]"), + "ZR" => (40, 91.224 , "Zirconium" , "[KR]4d^2 5s^2" , "[KR]" , "[AR]"), + "NB" => (41, 92.9064 , "Niobium" , "[KR]4d^4 5s^1" , "[KR]" , "[AR]"), + "MO" => (42, 95.94 , "Molybdenum" , "[KR]4d^5 5s^1" , "[KR]" , "[AR]"), + "TC" => (43, 98.0 , "Technetium" , "[KR]4d^5 5s^2" , "[KR]" , "[AR]"), + "RU" => (44, 101.07 , "Ruthenium" , "[KR]4d^7 5s^1" , "[KR]" , "[AR]"), + "RH" => (45, 102.9055, "Rhodium" , "[KR]4d^8 5s^1" , "[KR]" , "[AR]"), + "PD" => (46, 106.42 , "Palladium" , "[KR]4d^10" , "[KR]" , "[AR]"), + "AG" => (47, 107.8682, "Silver" , "[KR]4d^10 5s^1" , "[PD]" , "[AR]"), + "CD" => (48, 112.411 , "Cadmium" , "[KR]4d^10 5s^2" , "[PD]" , "[PD]"), + "IN" => (49, 114.818 , "Indium" , "[KR]4d^10 5s^2 5p^1" , "[PD]" , "[PD]"), + "SN" => (50, 118.710 , "Tin" , "[KR]4d^10 5s^2 5p^2" , "[PD]" , "[PD]"), + "SB" => (51, 121.760 , "Antimony" , "[KR]4d^10 5s^2 5p^3" , "[PD]" , "[PD]"), + "TE" => (52, 127.60 , "Tellurium" , "[KR]4d^10 5s^2 5p^4" , "[PD]" , "[PD]"), + "I" => (53, 126.9045, "Iodine" , "[KR]4d^10 5s^2 5p^5" , "[PD]" , "[PD]"), + "XE" => (54, 131.29 , "Xenon" , "[KR]4d^10 5s^2 5p^6" , "[PD]" , "[PD]"), + "CS" => (55, 132.9054, "Caesium" , "[XE]6s^1" , "[XE]" , "[XE]"), + "BA" => (56, 137.327 , "Barium" , "[XE]6s^2" , "[XE]" , "[XE]"), + "LA" => (57, 138.9055, "Lanthanum" , "[XE]5d^1 6s^2" , "[XE]" , "[KR]"), + "CE" => (58, 140.116 , "Cerium" , "[XE]4f^1 5d^1 6s^2" , "[XE]" , "[KR]"), + "PR" => (59, 140.9077,"Praseodymium", "[XE]4f^3 6s^2" , "[XE]" , "[KR]"), + "ND" => (60, 144.24 , "Neodymium" , "[XE]4f^4 6s^2" , "[XE]" , "[KR]"), + "PM" => (61, 145.0 , "Promethium" , "[XE]4f^5 6s^2" , "[XE]" , "[KR]"), + "SM" => (62, 150.36 , "Samarium" , "[XE]4f^6 6s^2" , "[XE]" , "[KR]"), + "EU" => (63, 151.964 , "Europium" , "[XE]4f^7 6s^2" , "[XE]" , "[KR]"), + "GD" => (64, 157.25 , "Gadolinium" , "[XE]4f^7 5d^1 6s^2" , "[XE]" , "[KR]"), + "TB" => (65, 158.9254, "Terbium" , "[XE]4f^9 6s^2" , "[XE]" , "[KR]"), + "DY" => (66, 162.50 , "Dysprosium" , "[XE]4f^10 6s^2" , "[XE]" , "[KR]"), + "HO" => (67, 164.9304, "Holmium" , "[XE]4f^11 6s^2" , "[XE]" , "[KR]"), + "ER" => (68, 167.26 , "Erbium" , "[XE]4f^12 6s^2" , "[XE]" , "[KR]"), + "TM" => (69, 168.9342, "Thulium" , "[XE]4f^13 6s^2" , "[XE]" , "[KR]"), + "YB" => (70, 173.04 , "Ytterbium" , "[XE]4f^14 6s^2" , "[XE]4f^14" , "[KR]"), + "LU" => (71, 174.967 , "Lutetium" , "[XE]4f^14 5d^1 6s^2" , "[XE]4f^14" , "[KR]"), + "HF" => (72, 178.49 , "Hafnium" , "[XE]4f^14 5d^2 6s^2" , "[XE]4f^14" , "[KR]"), + "TA" => (73, 180.9479, "Tantalum" , "[XE]4f^14 5d^3 6s^2" , "[XE]4f^14" , "[KR]"), + "W" => (74, 183.84 , "Tungsten" , "[XE]4f^14 5d^4 6s^2" , "[XE]4f^14" , "[KR]"), + "RE" => (75, 186.207 , "Rhenium" , "[XE]4f^14 5d^5 6s^2" , "[XE]4f^14" , "[KR]"), + "OS" => (76, 190.23 , "Osmium" , "[XE]4f^14 5d^6 6s^2" , "[XE]4f^14" , "[KR]"), + "IR" => (77, 192.217 , "Iridium" , "[XE]4f^14 5d^7 6s^2" , "[XE]4f^14" , "[KR]"), + "PT" => (78, 195.078 , "Platinum" , "[XE]4f^14 5d^9 6s^1" , "[XE]4f^14" , "[KR]"), + "AU" => (79, 196.9665, "Gold" , "[XE]4f^14 5d^10 6s^1", "[XE]4f^14 5d^10", "[KR]"), + "HG" => (80, 200.59 , "Mercury" , "[XE]4f^14 5d^10 6s^2", "[XE]4f^14 5d^10", "[KR]"), + "TL" => (81, 204.3833, "Thallium" , "[XE]4f^14 5d^10 6s^2 6p^1", "[XE]4f^14 5d^10", "[KR]"), + "PB" => (82, 207.2 , "Lead" , "[XE]4f^14 5d^10 6s^2 6p^2", "[XE]4f^14 5d^10", "[KR]"), + "BI" => (83, 208.9804, "Bismuth" , "[XE]4f^14 5d^10 6s^2 6p^3", "[XE]4f^14 5d^10", "[KR]"), + "PO" => (84, 209.0 , "Polonium" , "[XE]4f^14 5d^10 6s^2 6p^4", "[XE]4f^14 5d^10", "[KR]"), + "AT" => (85, 210.0 , "Astatine" , "[XE]4f^14 5d^10 6s^2 6p^5", "[XE]4f^14 5d^10", "[KR]"), + "RN" => (86, 222.0 , "Radon" , "[XE]4f^14 5d^10 6s^2 6p^6", "[XE]4f^14 5d^10", "[KR]"), + "FR" => (87, 223.0 , "Francium" , "[RN]7s^1" , "[RN]" , "[RN]"), + "RA" => (88, 226.0 , "Radium" , "[RN]7s^2" , "[RN]" , "[RN]"), + "AC" => (89, 227.0 , "Actinium" , "[RN]6d^1 7s^2" , "[RN]" , "[XE]"), + "TH" => (90, 232.0381, "Thorium" , "[RN]6d^2 7s^2" , "[RN]" , "[XE]"), + "PA" => (91, 231.0359,"Protactinium", "[RN]5f^2 6d^1 7s^2" , "[RN]" , "[XE]"), + "U" => (92, 238.0289, "Uranium" , "[RN]5f^3 6d^1 7s^2" , "[RN]" , "[XE]"), + "NP" => (93, 237.0 , "Neptunium" , "[RN]5f^4 6d^1 7s^2" , "[RN]" , "[XE]"), + "PU" => (94, 244.0 , "Plutonium" , "[RN]5f^6 7s^2" , "[RN]" , "[XE]"), + "AM" => (95, 243.0 , "Americium" , "[RN]5f^7 7s^2" , "[RN]" , "[XE]"), + "CM" => (96, 247.0 , "Curium" , "[RN]5f^7 6d^1 7s^2" , "[RN]" , "[XE]"), + "BK" => (97, 247.0 , "Berkelium" , "[RN]5f^9 7s^2" , "[RN]" , "[XE]"), + "CF" => (98, 251.0 , "Californium", "[RN]5f^10 7s^2" , "[RN]" , "[XE]"), + "ES" => (99, 252.0 , "Einsteinium", "[RN]5f^11 7s^2" , "[RN]" , "[XE]"), + "FM" =>(100, 257.0 , "Fermium" , "[RN]5f^12 7s^2" , "[RN]" , "[XE]"), + "MD" =>(101, 258.0 , "Mendelevium", "[RN]5f^13 7s^2" , "[RN]" , "[XE]"), + "NO" =>(102, 259.0 , "Nobelium" , "[RN]5f^14 7s^2" , "[RN]5f^14" , "[XE]"), + "LR" =>(103, 262.0 , "Lawrencium" , "[RN]5f^14 7s^2 7p^1" , "[RN]5f^14" , "[XE]"), + "RF" =>(104, 261.0 ,"Rutherfordium", "[RN]5f^14 6d^2 7s^2", "[RN]5f^14" , "[XE]"), + "DB" =>(105, 262.0 , "Dubnium" , "[RN]5f^14 6d^3 7s^2" , "[RN]5f^14" , "[XE]"), + "SG" =>(106, 266.0 , "Seaborgium" , "[RN]5f^14 6d^4 7s^2" , "[RN]5f^14" , "[XE]"), + "BH" =>(107, 264.0 , "Bohrium" , "[RN]5f^14 6d^5 7s^2" , "[RN]5f^14" , "[XE]"), + "HS" =>(108, 277.0 , "Hassium" , "[RN]5f^14 6d^6 7s^2" , "[RN]5f^14" , "[XE]"), + "MT" =>(109, 268.0 , "Meitnerium" , "[RN]5f^14 6d^7 7s^2" , "[RN]5f^14" , "[XE]"), + "DS" =>(110, 281.0 ,"Darmstadtium", "[RN]5f^14 6d^9 7s^1" , "[RN]5f^14" , "[XE]"), + "RG" =>(111, 272.0 , "Roentgenium", "[RN]5f^14 6d^10 7s^1", "[RN]5f^14 6d^10", "[XE]"), + "CN" =>(112, 285.0 , "Copernicium", "[RN]5f^14 6d^10 7s^2", "[RN]5f^14 6d^10", "[XE]"), + "NH" =>(113, 284.0 , "Nihonium" , "[RN]5f^14 6d^10 7s^2 7p^1", "[RN]5f^14 6d^10", "[XE]"), + "FL" =>(114, 289.0 , "Flerovium" , "[RN]5f^14 6d^10 7s^2 7p^2", "[RN]5f^14 6d^10", "[XE]"), + "MC" =>(115, 288.0 , "Moscovium" , "[RN]5f^14 6d^10 7s^2 7p^3", "[RN]5f^14 6d^10", "[XE]"), + "LV" =>(116, 293.0 , "Livermorium", "[RN]5f^14 6d^10 7s^2 7p^4", "[RN]5f^14 6d^10", "[XE]"), + "TS" =>(117, 294.0 , "Tennessine" , "[RN]5f^14 6d^10 7s^2 7p^5", "[RN]5f^14 6d^10", "[XE]"), + "OG" =>(118, 294.0 , "Oganesson" , "[RN]5f^14 6d^10 7s^2 7p^6", "[RN]5f^14 6d^10", "[XE]") ) """ @@ -196,7 +196,11 @@ function parse_electron_configuration(e::AbstractString) end econf = e while econf[1] == '[' - el_core = econf[2:findfirst(']', econf)-1] + end_core = findfirst(']', econf) + if isnothing(end_core) + error("missing ']' in the electron configuration string") + end + el_core = econf[2:end_core-1] econf = replace(econf, "[$el_core]" => ELEMENTS[el_core][4]*" ") end shells = split(econf) diff --git a/src/system/integrals_2e3idx.jl b/src/system/integrals_2e3idx.jl index e030ebe..ad4cfc0 100644 --- a/src/system/integrals_2e3idx.jl +++ b/src/system/integrals_2e3idx.jl @@ -10,18 +10,18 @@ for (jname_str, type, descr_str) in INTEGRAL_NAMES_2E3IDX jname = Symbol(jname_str) jname_ex = Symbol(jname_str*"!") descr = Symbol(descr_str) - for (TAS, suffix) in ((SphericalAngularShell, "sph"), (CartesianAngularShell, "cart")) + for (suffix, cartesian) in (("sph", false), ("cart", true)) jname_sfx = Symbol(jname_str*"_$(suffix)") jname_sfx_ex = Symbol(jname_str*"_$(suffix)!") libname = Symbol("cint3c2e$(type)$(suffix)!") docstr = """ - $jname(ash1ao::$TAS, ash2ao::$TAS, ashfit::$TAS, basis::BasisSet) + $jname_sfx(ash1ao::AngularShell, ash2ao::AngularShell, ashfit::AngularShell, basis::BasisSet) Compute the $descr integral ``v_{a_1}^{a_2 P}`` for given angular shells. `basis` has to contain ao and fit bases. """ docstr_ex = """ - $jname_ex(out, ash1ao::$TAS, ash2ao::$TAS, ashfit::$TAS, basis::BasisSet) + $jname_ex(out, ash1ao::AngularShell, ash2ao::AngularShell, ashfit::AngularShell, basis::BasisSet) Compute the $descr integral ``v_{a_1}^{a_2 P}`` for given angular shells. `basis` has to contain ao and fit bases. @@ -36,14 +36,14 @@ for (jname_str, type, descr_str) in INTEGRAL_NAMES_2E3IDX """ @eval begin @doc $docstr - function $jname(ash1ao::$TAS, ash2ao::$TAS, ashfit::$TAS, basis::BasisSet) - buf = Array{Float64,3}(undef, n_ao(ash1ao),n_ao(ash2ao),n_ao(ashfit)) + function $jname_sfx(ash1ao::AngularShell, ash2ao::AngularShell, ashfit::AngularShell, basis::BasisSet) + buf = Array{Float64,3}(undef, n_ao(ash1ao,$cartesian),n_ao(ash2ao,$cartesian),n_ao(ashfit,$cartesian)) $libname(buf, [ash1ao.id,ash2ao.id,ashfit.id], basis.lib) return buf end @doc $docstr_ex - function $jname_ex(out, ash1ao::$TAS, ash2ao::$TAS, ashfit::$TAS, basis::BasisSet) + function $jname_sfx_ex(out, ash1ao::AngularShell, ash2ao::AngularShell, ashfit::AngularShell, basis::BasisSet) $libname(out, [ash1ao.id,ash2ao.id,ashfit.id], basis.lib) end @@ -98,8 +98,8 @@ end function calc_2e3idx!(out, callback::Function, ao_basis::BasisSet, fit_basis::BasisSet) # Number of orbitals per shell - nao4sh = n_ao.(ao_basis) - nfit4sh = n_ao.(fit_basis) + nao4sh = n_ao.(ao_basis, ao_basis.cartesian) + nfit4sh = n_ao.(fit_basis, fit_basis.cartesian) nao_max = maximum(nao4sh) nfit_max = maximum(nfit4sh) diff --git a/src/system/integrals_2idx.jl b/src/system/integrals_2idx.jl index 9545c1a..66f2b11 100644 --- a/src/system/integrals_2idx.jl +++ b/src/system/integrals_2idx.jl @@ -13,17 +13,17 @@ for (jname_str, type, descr_str) in INTEGRAL_NAMES_2IDX jname = Symbol(jname_str) jname_ex = Symbol(jname_str*"!") descr = Symbol(descr_str) - for (TAS, suffix) in ((SphericalAngularShell, "sph"), (CartesianAngularShell, "cart")) + for (suffix,cartesian) in (("sph",false), ("cart",true)) jname_sfx = Symbol(jname_str*"_$(suffix)") jname_sfx_ex = Symbol(jname_str*"_$(suffix)!") libname = Symbol("cint$(type)_$(suffix)!") docstr = """ - $jname(ash1::$TAS, ash2::$TAS, basis::BasisSet) + $jname_sfx(ash1::AngularShell, ash2::AngularShell, basis::BasisSet) Compute the $descr integral between two angular shells. """ docstr_ex = """ - $jname_ex(out, ash1::$TAS, ash2::$TAS, basis::BasisSet) + $jname_ex(out, ash1::AngularShell, ash2::AngularShell, basis::BasisSet) Compute the $descr integral between two angular shells. The result is stored in `out`. @@ -36,14 +36,14 @@ for (jname_str, type, descr_str) in INTEGRAL_NAMES_2IDX """ @eval begin @doc $docstr - function $jname(ash1::$TAS, ash2::$TAS, basis::BasisSet) - buf = Matrix{Float64}(undef, n_ao(ash1),n_ao(ash2)) + function $jname_sfx(ash1::AngularShell, ash2::AngularShell, basis::BasisSet) + buf = Matrix{Float64}(undef, n_ao(ash1,$cartesian),n_ao(ash2,$cartesian)) $libname(buf, [ash1.id,ash2.id], basis.lib) return buf end @doc $docstr_ex - function $jname_ex(out, ash1::$TAS, ash2::$TAS, basis::BasisSet) + function $jname_sfx_ex(out, ash1::AngularShell, ash2::AngularShell, basis::BasisSet) $libname(out, [ash1.id,ash2.id], basis.lib) end @@ -112,7 +112,7 @@ end function calc_1e!(out, callback::Function, bs::BasisSet) # Number of AOs per shell - nao4sh = n_ao.(bs) + nao4sh = n_ao.(bs, bs.cartesian) nao_max = maximum(nao4sh) # Offset list for each shell, used to map shell index to AO index @@ -153,8 +153,8 @@ end function calc_1e!(out, callback::Function, bs1::BasisSet, bs2::BasisSet) # Number of AOs per shell - nao4sh1 = n_ao.(bs1) - nao4sh2 = n_ao.(bs2) + nao4sh1 = n_ao.(bs1, bs1.cartesian) + nao4sh2 = n_ao.(bs2, bs2.cartesian) nao_max1 = maximum(nao4sh1) nao_max2 = maximum(nao4sh2) diff --git a/src/system/intlibs.jl b/src/system/intlibs.jl index 2029189..ac64471 100644 --- a/src/system/intlibs.jl +++ b/src/system/intlibs.jl @@ -23,11 +23,11 @@ end Base.show(io::IO, ilib::ILibcint5) = print(io, "libcint v5") """ - ILibcint5(atoms::Vector{BasisCenter}) + ILibcint5(atoms::Vector{BasisCenter}, cartesian::Bool) Prepare the infos for Libcint5 integral library. """ -function ILibcint5(atoms::Vector{BasisCenter}) +function ILibcint5(atoms::Vector{BasisCenter}, cartesian::Bool) ATM_SLOTS = 6 BAS_SLOTS = 8 @@ -79,7 +79,7 @@ function ILibcint5(atoms::Vector{BasisCenter}) off += nprim # Seventh is the env index address for contraction coeff lc_bas[7 + BAS_SLOTS*ib] = off - env[off+1:off+ncoefs] .= coefficients_1mat(ashell)[:] + env[off+1:off+ncoefs] .= coefficients_1mat(ashell, cartesian)[:] off += ncoefs # Eigth, nothing ib += 1 diff --git a/src/system/msystem.jl b/src/system/msystem.jl index c9f0040..341d79a 100644 --- a/src/system/msystem.jl +++ b/src/system/msystem.jl @@ -247,7 +247,8 @@ end Check whether the system is not empty. """ function system_exists(ms::AbstractSystem) - return length(ms) > 0 + n::Int = length(ms.particles) + return n > 0 end """ @@ -285,8 +286,9 @@ end Calculate nuclear repulsion energy. """ function nuclear_repulsion(ms::AbstractSystem) - enuc = 0.0 - for i = 2:length(ms) + enuc::Float64 = 0.0 + ncenter::Int = length(ms.particles) + for i = 2:ncenter at1 = ms[i] if is_dummy(at1) continue diff --git a/src/system/parse_basis.jl b/src/system/parse_basis.jl index 6a139de..2e14e43 100644 --- a/src/system/parse_basis.jl +++ b/src/system/parse_basis.jl @@ -1,16 +1,16 @@ const BASIS_LIB = joinpath(@__DIR__, "..", "..", "lib", "basis_sets") """ - parse_basis(basis_name::String, atom::Atom; cartesian=false) + parse_basis(basis_name::String, atom::Atom) Search and parse the basis set for a given atom. - Return a list of subshells `AbstractSubShell`. + Return a list of angular shells [`AngularShell`](@ref). """ -function parse_basis(basis_name::String, atom::Atom; cartesian=false) +function parse_basis(basis_name::String, atom::Atom) basisfile = basis_file(basis_name) basisblock = read_basis_block(basisfile, atom) - return parse_basis_block(basisblock, atom; cartesian) + return parse_basis_block(basisblock, atom) end """ @@ -126,11 +126,11 @@ function read_basis_block(basisfile::AbstractString, atom::Atom) end """ - parse_basis_block(basisblock::AbstractString, atom::Atom; cartesian=false) + parse_basis_block(basisblock::AbstractString, atom::Atom) Parse the basis block for a given atom. - Return a list of angular shells [`AbstractAngularShell`](@ref). + Return a list of angular shells [`AngularShell`](@ref). The basis block is in the Molpro format: - `!` comments - `s,p,d,f,g,h` angular momentum @@ -158,12 +158,12 @@ p, H , 0.8000000 c, 1.1, 1.0000000 ``` """ -function parse_basis_block(basisblock::AbstractString, atom::Atom; cartesian=false) +function parse_basis_block(basisblock::AbstractString, atom::Atom) elem = element_SYMBOL(atom) # search for ` s, $elem , 13...` reg_exp = Regex("^\\s*[$SUBSHELLS_NAMES]\\s*,\\s*$elem\\s*,") reg_con = Regex("^\\s*c,\\s*") - ashells = AbstractAngularShell[] # cartesian ? CartesianAngularShell[] : SphericalAngularShell[] + ashells = AngularShell[] for line in split(basisblock, "\n") #remove comments ` abc !...` -> `abc` line = strip(replace(line, r"!.*" => "")) @@ -174,7 +174,7 @@ function parse_basis_block(basisblock::AbstractString, atom::Atom; cartesian=fal expline = occursin(reg_exp, line) if expline # parse exponents - push!(ashells, generate_angularshell(elem, parse_exponents(line)...; cartesian)) + push!(ashells, generate_angularshell(elem, parse_exponents(line)...)) else conline = occursin(reg_con, line) if conline @@ -194,9 +194,9 @@ function parse_basis_block(basisblock::AbstractString, atom::Atom; cartesian=fal end end # split angular shells if necessary - ashells_split = AbstractAngularShell[] + ashells_split = AngularShell[] for ashell in ashells - append!(ashells_split, split_angular_shell(ashell; cartesian)) + append!(ashells_split, split_angular_shell(ashell)) end return ashells_split end @@ -248,18 +248,18 @@ function parse_contraction(conline::AbstractString) end """ - split_angular_shell(ashell::AbstractAngularShell; cartesian=false) + split_angular_shell(ashell::AngularShell) If the ranges of exponents do not overlap, split the angular shell into separate angular shells for each subshell. The shells are kept together only if one is a subset of the other. """ -function split_angular_shell(ashell::AbstractAngularShell; cartesian=false) +function split_angular_shell(ashell::AngularShell) ers = [sh.exprange for sh in ashell.subshells] # intersection matrix for ranges of exponents (true if one is a subset of the other) imat = [length(intersect(r1, r2)) == min(length(r1),length(r2)) for r1 in ers, r2 in ers] # find ranges of block-diagonal blocks in the intersection matrix - blocks = UnitRange[] + blocks = UnitRange{Int}[] start = 1 for i in 1:length(ers) if !any(imat[start:i,i+1:end]) @@ -268,11 +268,11 @@ function split_angular_shell(ashell::AbstractAngularShell; cartesian=false) end end # split the angular shell - ashells = AbstractAngularShell[] + ashells = AngularShell[] for block in blocks # total exponent range for this block totexprange = minimum(ers[block]).start:maximum(ers[block]).stop - push!(ashells, generate_angularshell(ashell.element, ashell.l, ashell.exponents[totexprange]; cartesian)) + push!(ashells, generate_angularshell(ashell.element, ashell.l, ashell.exponents[totexprange] )) for i in block exprange = subspace_in_space(ashell.subshells[i].exprange, totexprange) add_subshell!(last(ashells), exprange, ashell.subshells[i].coefs) diff --git a/src/tensortools.jl b/src/tensortools.jl index 3262087..fc4d071 100644 --- a/src/tensortools.jl +++ b/src/tensortools.jl @@ -7,9 +7,11 @@ using ..ElemCo.ECInfos using ..ElemCo.FciDump using ..ElemCo.MIO -export save!, load, loads, mmap, newmmap, closemmap +export save!, load, load_all, mmap, newmmap, closemmap +export load1idx, load2idx, load3idx, load4idx, load5idx, load6idx +export load1idx_all, load2idx_all, load3idx_all, load4idx_all, load5idx_all, load6idx_all export ints1, ints2, detri_int2 -export sqrtinvchol, invchol, rotate_eigenvectors_to_real!, svd_thr +export sqrtinvchol, invchol, rotate_eigenvectors_to_real, svd_thr export get_spaceblocks export print_nonzeros @@ -38,23 +40,37 @@ end Type-stable load array from file `fname` in EC.scr directory. - The type `T` and dimensions `N` are given explicitly. + The type `T` and number of dimensions `N` are given explicitly. """ function load(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64) where {N} return mioload(joinpath(EC.scr, fname*EC.ext), Val(N), T)[1] end """ - loads(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64 ) where {N} + load_all(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64 ) where {N} Type-stable load arrays from file `fname` in EC.scr directory. - The type `T` and dimensions `N` are given explicitly. + The type `T` and number of dimensions `N` are given explicitly (have to be the same for all arrays). + Return an array of arrays. """ -function loads(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64) where {N} +function load_all(EC::ECInfo, fname::String, ::Val{N}, T::Type=Float64) where {N} return mioload(joinpath(EC.scr, fname*EC.ext), Val(N), T) end +for N in 1:6 + loadN = Symbol("load$(N)idx") + loadNall = Symbol("load$(N)idx_all") + @eval begin + function $loadN(EC::ECInfo, fname::String, T::Type=Float64) + return load(EC, fname, Val($N), T) + end + function $loadNall(EC::ECInfo, fname::String, T::Type=Float64) + return load_all(EC, fname, Val($N), T) + end + end +end + """ newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}}; description="tmp") @@ -67,6 +83,24 @@ function newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}}; desc return mionewmmap(joinpath(EC.scr, fname*EC.ext), Type, dims) end +# for N = 1:6 +# docstr = """ +# newmmap(EC::ECInfo, fname::String, Type, dims::NTuple{$N, Int}; description="tmp") + +# Create a new memory-map file for writing (overwrites existing file). +# Add file to `EC.files` with `description`. +# Return a pointer to the file and the mmaped array. +# """ +# @eval begin +# @doc $docstr +# function newmmap(EC::ECInfo, fname::String, Type, dims::NTuple{$N, Int}; description="tmp") +# add_file!(EC, fname, description; overwrite=true) +# return mionewmmap(joinpath(EC.scr, fname*EC.ext), Type, dims) +# end +# end +# end + + """ closemmap(EC::ECInfo, file, array) @@ -222,12 +256,16 @@ function invchol(A::AbstractMatrix; tol = 1e-8, verbose = false) end """ - rotate_eigenvectors_to_real!(evecs::AbstractMatrix, evals::AbstractVector) + rotate_eigenvectors_to_real(evecs::AbstractMatrix, evals::AbstractVector) - In-place transform complex eigenvectors of a real matrix to a real space + Transform complex eigenvectors of a real matrix to a real space such that they block-diagonalize the matrix. + + Return the eigenvectors and "eigenvalues" (the diagonal of the matrix) in the real space. """ -function rotate_eigenvectors_to_real!(evecs::AbstractMatrix, evals::AbstractVector) +function rotate_eigenvectors_to_real(evecs::AbstractMatrix, evals::AbstractVector) + evecs_real::Matrix{Float64} = real.(evecs) + evals_real::Vector{Float64} = real.(evals) npairs = 0 skip = false for i in eachindex(evals) @@ -238,13 +276,11 @@ function rotate_eigenvectors_to_real!(evecs::AbstractMatrix, evals::AbstractVect 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]) - evals[i] = real(evals[i]) - evals[i+1] = real(evals[i+1]) + @assert evecs_real[:,i] == real.(evecs[:,i+1]) + evecs_real[:,i+1] = imag.(evecs[:,i+1]) + normalize!(evecs_real[:,i]) + normalize!(evecs_real[:,i+1]) + evals_real[i+1] = real(evals[i+1]) npairs += 1 skip = true else @@ -255,6 +291,11 @@ function rotate_eigenvectors_to_real!(evecs::AbstractMatrix, evals::AbstractVect if npairs > 0 println("$npairs eigenvector pairs rotated to the real space") end + return evecs_real, evals_real +end + +function rotate_eigenvectors_to_real(evecs::Matrix{Float64}, evals::Vector{Float64}) + return evecs, evals end """ diff --git a/src/wavefunctions.jl b/src/wavefunctions.jl new file mode 100644 index 0000000..b6f28a0 --- /dev/null +++ b/src/wavefunctions.jl @@ -0,0 +1,95 @@ +module Wavefunctions +using ..ElemCo.BasisSets +export MOs, is_restricted_MO, unrestrict!, restrict! + +""" + MOs + +A type to store the molecular orbitals of a system. + +The molecular orbitals are stored in a matrix, where each column is a molecular orbital. +The first matrix is the alpha molecular orbitals, and the second matrix is the beta molecular orbitals. +If the molecular orbitals are restricted, the beta molecular orbitals refer to the alpha molecular orbitals. +""" +mutable struct MOs + α::Matrix{Float64} + β::Matrix{Float64} + function MOs(cmo::AbstractMatrix{Float64}, cmo2::AbstractMatrix{Float64}) + return new(cmo, cmo2) + end + function MOs(cmo::AbstractMatrix{Float64}=zeros(0,0)) + return new(cmo, cmo) + end + function MOs(cmos::Tuple{Matrix{Float64}, Matrix{Float64}}) + return new(cmos[1], cmos[2]) + end +end + + +Base.length(mos::MOs) = length(mos.α) + +Base.size(mos::MOs) = size(mos.α) + +Base.size(mos::MOs, i::Int) = size(mos.α, i) + +Base.getindex(mos::MOs, spincase::Symbol) = getfield(mos, spincase) + +Base.getindex(mos::MOs, i::Int) = getfield(mos, i) + +function Base.setindex!(mos::MOs, cMO::AbstractMatrix{Float64}, spincase::Symbol) + if cMO isa Matrix{Float64} + return setfield!(mos, spincase, cMO) + else + return setfield!(mos, spincase, copy(cMO)) + end +end + +function Base.setindex!(mos::MOs, cMO::AbstractMatrix{Float64}, i::Int) + if cMO isa Matrix{Float64} + setfield!(mos, i, cMO) + else + setfield!(mos, i, copy(cMO)) + end +end + +Base.iterate(mos::MOs, state=1) = state > 2 ? nothing : (mos[state], state+1) + +Base.Tuple(mos::MOs) = (mos.α, mos.β) + +""" + is_restricted_MO(cMO::MOs) + +Check if the molecular orbitals are restricted. +""" +is_restricted_MO(cMO::MOs) = cMO.α === cMO.β + +""" + unrestrict!(cMO::MOs) + +Unrestrict the molecular orbitals. +""" +function unrestrict!(cMO::MOs) + if is_restricted_MO(cMO) + cMO.β = copy(cMO.α) + end + return cMO +end + +""" + restrict!(cMO::MOs) + +Restrict the molecular orbitals (β = α). +""" +function restrict!(cMO::MOs) + cMO.β = cMO.α + return cMO +end + +struct Orbitals + cMO::MOs + basis::BasisSet +end + + + +end #module \ No newline at end of file From 2e445f313d493b45e245f0258e4853886a6744b8 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Thu, 13 Jun 2024 12:49:14 +0200 Subject: [PATCH 16/44] Make df-uhf type stable --- src/dfhf.jl | 6 +++--- src/fockfactory.jl | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/dfhf.jl b/src/dfhf.jl index f76f4a7..ecdc40f 100644 --- a/src/dfhf.jl +++ b/src/dfhf.jl @@ -121,8 +121,8 @@ function dfuhf(EC::ECInfo) t1 = print_time(EC, t1, "guess orbitals", 2) unrestrict!(cMO) ϵ = [zeros(norb), zeros(norb)] - hsmall = load(EC, "h_AA") - sao = load(EC, "S_AA") + hsmall = load2idx(EC, "h_AA") + sao = load2idx(EC, "S_AA") # display(sao) EHF = 0.0 previousEHF = 0.0 @@ -137,7 +137,7 @@ function dfuhf(EC::ECInfo) end t1 = print_time(EC, t1, "generate DF-Fock matrix", 2) efhsmall = Float64[0.0, 0.0] - Δfock = Array{Float64}[zeros(norb,norb), zeros(norb,norb)] + Δfock = Matrix{Float64}[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]) diff --git a/src/fockfactory.jl b/src/fockfactory.jl index dd267bc..9b8a4ff 100644 --- a/src/fockfactory.jl +++ b/src/fockfactory.jl @@ -280,7 +280,7 @@ function gen_dffock(EC::ECInfo, cMO::MOs) occb = EC.space['O'] CMOo = [cMO[1][:,occa], cMO[2][:,occb]] hsmall = load2idx(EC,"h_AA") - fock = Array{Float64}[zeros(size(hsmall)), zeros(size(hsmall))] + fock = Matrix{Float64}[zeros(size(hsmall)), zeros(size(hsmall))] μνL = load3idx(EC,"AAL") L = zeros(size(μνL,3)) for isp = 1:2 # loop over [α, β] From cbb245a5334790e7e51d1fbcf47598a01a5725fc Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Thu, 13 Jun 2024 14:02:20 +0200 Subject: [PATCH 17/44] Make integral part and diis type stable --- src/diis.jl | 11 +++++++++-- src/system/basisset.jl | 4 ++-- src/system/integrals_2e3idx.jl | 4 ++-- src/system/integrals_2idx.jl | 6 +++--- 4 files changed, 16 insertions(+), 9 deletions(-) diff --git a/src/diis.jl b/src/diis.jl index e100f92..184bf07 100644 --- a/src/diis.jl +++ b/src/diis.jl @@ -119,9 +119,16 @@ end Combine vectors from files with coefficients. """ function combine(diis::Diis, vecfiles, coeffs) - outvecs = coeffs[1] * loadvecs(vecfiles[1]) + outvecs = loadvecs(vecfiles[1]) + for v in outvecs + v .*= coeffs[1] + end for i in 2:diis.nDim - outvecs += coeffs[i] * loadvecs(vecfiles[i]) + vect = loadvecs(vecfiles[i]) + coef = coeffs[i] + for j in eachindex(vect) + outvecs[j] .+= coef * vect[j] + end end return outvecs end diff --git a/src/system/basisset.jl b/src/system/basisset.jl index d39fd2f..35fdcfe 100644 --- a/src/system/basisset.jl +++ b/src/system/basisset.jl @@ -52,8 +52,8 @@ struct BasisSet shell_ranges::Vector{UnitRange{Int}} """ cartesian basis set """ cartesian::Bool - """ infos for integral library.""" - lib::AbstractILib + """ infos for integral library (at the moment only libcint5 is possible).""" + lib::ILibcint5 end function BasisSet(centers::Vector{BasisCenter}, cartesian::Bool, lib::AbstractILib) diff --git a/src/system/integrals_2e3idx.jl b/src/system/integrals_2e3idx.jl index ad4cfc0..a66e81b 100644 --- a/src/system/integrals_2e3idx.jl +++ b/src/system/integrals_2e3idx.jl @@ -98,8 +98,8 @@ end function calc_2e3idx!(out, callback::Function, ao_basis::BasisSet, fit_basis::BasisSet) # Number of orbitals per shell - nao4sh = n_ao.(ao_basis, ao_basis.cartesian) - nfit4sh = n_ao.(fit_basis, fit_basis.cartesian) + nao4sh = Int[n_ao(ash, ao_basis.cartesian) for ash in ao_basis] + nfit4sh = Int[n_ao(ash, fit_basis.cartesian) for ash in fit_basis] nao_max = maximum(nao4sh) nfit_max = maximum(nfit4sh) diff --git a/src/system/integrals_2idx.jl b/src/system/integrals_2idx.jl index 66f2b11..d5a0038 100644 --- a/src/system/integrals_2idx.jl +++ b/src/system/integrals_2idx.jl @@ -112,7 +112,7 @@ end function calc_1e!(out, callback::Function, bs::BasisSet) # Number of AOs per shell - nao4sh = n_ao.(bs, bs.cartesian) + nao4sh = Int[n_ao(ash, bs.cartesian) for ash in bs] nao_max = maximum(nao4sh) # Offset list for each shell, used to map shell index to AO index @@ -153,8 +153,8 @@ end function calc_1e!(out, callback::Function, bs1::BasisSet, bs2::BasisSet) # Number of AOs per shell - nao4sh1 = n_ao.(bs1, bs1.cartesian) - nao4sh2 = n_ao.(bs2, bs2.cartesian) + nao4sh1 = Int[n_ao(ash, bs1.cartesian) for ash in bs1] + nao4sh2 = Int[n_ao(ash, bs2.cartesian) for ash in bs2] nao_max1 = maximum(nao4sh1) nao_max2 = maximum(nao4sh2) From 0cfd39220a0b99f06fc13249339704f48f8481b2 Mon Sep 17 00:00:00 2001 From: Daniel Kats Date: Fri, 14 Jun 2024 15:21:54 +0200 Subject: [PATCH 18/44] Make dfdump routines type stable QMTensors.SpinMatrix type is introduced for spin-aware quantities --- CHANGELOG.md | 6 ++ src/ElemCo.jl | 2 + src/bohf.jl | 32 +++--- src/cc_triples.jl | 2 +- src/ccdriver.jl | 3 +- src/dfcc.jl | 20 ++-- src/dfdump.jl | 214 ++++++++++++++++++++++++++------------- src/dfhf.jl | 3 +- src/dftools.jl | 15 +-- src/dump.jl | 163 +++++++++++++++++++++-------- src/fockfactory.jl | 58 ++++++----- src/interfaces/molden.jl | 3 +- src/myio.jl | 42 +++----- src/orbtools.jl | 19 ++-- src/qmtensors.jl | 12 +++ src/spinmatrix.jl | 166 ++++++++++++++++++++++++++++++ src/system/elements.jl | 2 +- src/system/msystem.jl | 2 +- src/tensortools.jl | 38 +++---- src/utils.jl | 17 +++- src/wavefunctions.jl | 89 +--------------- 21 files changed, 577 insertions(+), 331 deletions(-) create mode 100644 src/qmtensors.jl create mode 100644 src/spinmatrix.jl diff --git a/CHANGELOG.md b/CHANGELOG.md index 68cfa81..8126307 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,11 +4,17 @@ ### Breaking +* `DIIS.perform` has been changed to `DIIS.perform!` in order to allow to read the vectors and residuals as `Vector{}`. +* the signature of `newmmap` function has changed (the type specification is now the last argument and defaults to `Float64`. + ### Changed +* `dfdump` stores the MO integrals internally in npy files. + ### Added * Export of molden files (`@export_molden`). At the moment the orbital energies and occupations are not exported. +* `QMTensors.SpinMatrix` struct for one-electron matrices (e.g., MO coefficients) ### Fixed diff --git a/src/ElemCo.jl b/src/ElemCo.jl index 3a0a907..78d7c3f 100644 --- a/src/ElemCo.jl +++ b/src/ElemCo.jl @@ -10,6 +10,7 @@ include("utils.jl") include("constants.jl") include("myio.jl") include("mnpy.jl") +include("qmtensors.jl") include("dump.jl") include("system/elements.jl") include("system/msystem.jl") @@ -56,6 +57,7 @@ using Dates using TensorOperations using .Utils using .ECInfos +using .QMTensors using .Wavefunctions using .ECMethods using .TensorTools diff --git a/src/bohf.jl b/src/bohf.jl index 6038abe..278d0a0 100644 --- a/src/bohf.jl +++ b/src/bohf.jl @@ -6,8 +6,8 @@ using LinearAlgebra, TensorOperations, Printf using ..ElemCo.Utils using ..ElemCo.Constants using ..ElemCo.ECInfos +using ..ElemCo.QMTensors using ..ElemCo.TensorTools -using ..ElemCo.Wavefunctions using ..ElemCo.FciDump using ..ElemCo.OrbTools using ..ElemCo.FockFactory @@ -21,12 +21,12 @@ export guess_boorb Calculate left BO-MO coefficients from right BO-MO coefficients. """ -function left_from_right(cMOr::MOs) - if is_restricted_MO(cMOr) - cMOl = MOs((inv(cMOr[1]))') +function left_from_right(cMOr::SpinMatrix{T}) where {T} + if is_restricted(cMOr) + cMOl = SpinMatrix((inv(cMOr[1]))') restrict!(cMOl) else - cMOl = MOs() + cMOl = SpinMatrix{T}() for ispin = 1:2 cMOl[ispin] = (inv(cMOr[ispin]))' end @@ -73,7 +73,7 @@ end Guess BO-MO coefficients (right) from core Hamiltonian. """ function guess_bo_hcore(EC::ECInfo, uhf) - CMOr_final = MOs() + CMOr_final = SpinMatrix() if uhf spins = [:α, :β] if !EC.fd.uhf @@ -103,15 +103,15 @@ end function guess_bo_identity(EC::ECInfo, uhf) norb = length(EC.space[':']) if uhf - return MOs(Matrix{Float64}(I, norb, norb), Matrix{Float64}(I, norb, norb)) + return SpinMatrix(Matrix{Float64}(I, norb, norb), Matrix{Float64}(I, norb, norb)) else - return MOs(Matrix{Float64}(I, norb, norb)) + return SpinMatrix(Matrix{Float64}(I, norb, norb)) end end function guess_bo_gwh(EC::ECInfo, uhf) error("not implemented yet") - return MOs() + return SpinMatrix() end """ @@ -121,12 +121,12 @@ end Returns new BO-MO coefficients `cMOl::MOs, cMOr::MOs` """ -function heatup(EC::ECInfo, cMOl::MOs, cMOr::MOs, temperature) +function heatup(EC::ECInfo, cMOl::SpinMatrix, cMOr::SpinMatrix, temperature) if temperature < 1.e-10 return cMOl, cMOr end println("Heating up starting guess to ", temperature, " K") - if is_restricted_MO(cMOr) + if is_restricted(cMOr) return closed_shell_heatup(EC, cMOl, cMOr, temperature) else return unrestricted_heatup(EC, cMOl, cMOr, temperature) @@ -138,7 +138,7 @@ end Heat up closed-shell BO-MO coefficients to `temperature` according to Fermi-Dirac. """ -function closed_shell_heatup(EC::ECInfo, cMOl::MOs, cMOr::MOs, temperature) +function closed_shell_heatup(EC::ECInfo, cMOl::SpinMatrix, cMOr::SpinMatrix, temperature) fock = gen_fock(EC, cMOl[1], cMOr[1]) ϵ, cMOr_new = eigen(fock) cMOr[1], ϵ = rotate_eigenvectors_to_real(cMOr_new, ϵ) @@ -157,12 +157,12 @@ end Heat up unrestricted BO-MO coefficients to `temperature` according to Fermi-Dirac. """ -function unrestricted_heatup(EC::ECInfo, cMOl::MOs, cMOr::MOs, temperature) +function unrestricted_heatup(EC::ECInfo, cMOl::SpinMatrix, cMOr::SpinMatrix, temperature) SP = EC.space fock = gen_ufock(EC, cMOl, cMOr) - den4temp = AbstractArray[[], []] - cMOr_out = MOs() - cMOl_out = MOs() + den4temp = FSpinMatrix() + cMOr_out = FSpinMatrix() + cMOl_out = FSpinMatrix() for (ispin, sp) = enumerate(['o', 'O']) ϵ, cMOr_new = eigen(fock[ispin]) cMOr_out[ispin], ϵ = rotate_eigenvectors_to_real(cMOr_new, ϵ) diff --git a/src/cc_triples.jl b/src/cc_triples.jl index 2e83369..13b5d58 100644 --- a/src/cc_triples.jl +++ b/src/cc_triples.jl @@ -56,7 +56,7 @@ function calc_pertT_closed_shell(EC::ECInfo; save_t3=false) 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))) + t3file, T3 = newmmap(EC,"T_vvvooo",(nvir,nvir,nvir,uppertriangular(nocc,nocc,nocc))) end for k = 1:nocc for j = 1:k diff --git a/src/ccdriver.jl b/src/ccdriver.jl index 9db8e04..8128d4c 100644 --- a/src/ccdriver.jl +++ b/src/ccdriver.jl @@ -8,6 +8,7 @@ using Printf using ..ElemCo.Utils using ..ElemCo.ECInfos using ..ElemCo.ECMethods +using ..ElemCo.QMTensors using ..ElemCo.Wavefunctions using ..ElemCo.TensorTools using ..ElemCo.DFTools @@ -383,7 +384,7 @@ end function eval_df_mo_integrals(EC::ECInfo, energies::NamedTuple) t1 = time_ns() cMO = load_orbitals(EC, EC.options.wf.orb) - unrestricted = !is_restricted_MO(cMO) + unrestricted = !is_restricted(cMO) ERef = generate_DF_integrals(EC, cMO) t1 = print_time(EC, t1, "generate DF integrals", 2) cMO = nothing diff --git a/src/dfcc.jl b/src/dfcc.jl index 2176467..2c77e65 100644 --- a/src/dfcc.jl +++ b/src/dfcc.jl @@ -73,7 +73,7 @@ function gen_vₓˣᴸ(EC::ECInfo) nL = size(mmL, 3) nX = size(UvoX, 3) # create mmap for the v_X^{X'L} intermediate - vXXLfile, v_XXL = newmmap(EC, "X^XL", Float64, (nX,nX,nL)) + vXXLfile, v_XXL = newmmap(EC, "X^XL", (nX,nX,nL)) LBlks = get_auxblks(nL) XBlks = get_auxblks(nX) for L in LBlks @@ -212,10 +212,10 @@ function calc_dressed_3idx(EC::ECInfo, T1) 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)) + ovLfile, ovL = newmmap(EC, "d_ovL", (nocc,nvirt,nL)) + voLfile, voL = newmmap(EC, "d_voL", (nvirt,nocc,nL)) + ooLfile, ooL = newmmap(EC, "d_ooL", (nocc,nocc,nL)) + vvLfile, vvL = newmmap(EC, "d_vvL", (nvirt,nvirt,nL)) LBlks = get_auxblks(nL) for L in LBlks @@ -252,10 +252,10 @@ function save_pseudodressed_3idx(EC::ECInfo) 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)) + ovLfile, ovL = newmmap(EC, "d_ovL", (nocc,nvirt,nL)) + voLfile, voL = newmmap(EC, "d_voL", (nvirt,nocc,nL)) + ooLfile, ooL = newmmap(EC, "d_ooL", (nocc,nocc,nL)) + vvLfile, vvL = newmmap(EC, "d_vvL", (nvirt,nvirt,nL)) LBlks = get_auxblks(nL) for L in LBlks @@ -790,7 +790,7 @@ function calc_svd_dcsd_residual(EC::ECInfo, T1, T2) end XBigBlks = get_auxblks(nX, 512) XXLfile, XXL = mmap(EC, "X^XL") - d_XXLfile, d_XXL = newmmap(EC, "d_X^XL", Float64, (nX,nX,nL)) + d_XXLfile, d_XXL = newmmap(EC, "d_X^XL", (nX,nX,nL)) for X in XBigBlks V_UvoX = @view UvoX[:,:,X] # ``U_{iX}^{jY} = U^{†c}_{iX} U^{jY}_{c}`` diff --git a/src/dfdump.jl b/src/dfdump.jl index 05b1cbd..dc107eb 100644 --- a/src/dfdump.jl +++ b/src/dfdump.jl @@ -3,6 +3,7 @@ module DfDump using LinearAlgebra, TensorOperations using ..ElemCo.ECInfos using ..ElemCo.BasisSets +using ..ElemCo.QMTensors using ..ElemCo.Wavefunctions using ..ElemCo.Integrals using ..ElemCo.OrbTools @@ -16,7 +17,7 @@ using ..ElemCo.Utils export dfdump """ - generate_integrals(EC::ECInfo, fdump::FDump, cMO, full_spaces) + generate_integrals(EC::ECInfo, fdump::FDump, cMO::Matrix, full_spaces) Generate `int2`, `int1` and `int0` integrals for fcidump using density fitting. @@ -24,8 +25,8 @@ export dfdump used for `int1` and `int0` integrals. `full_spaces` is a dictionary with spaces without frozen orbitals. """ -function generate_integrals(EC::ECInfo, fdump::FDump, cMO, full_spaces) - @assert !fdump.uhf "Use generate_integrals(EC, fdump, cMOa, cMOb, full_spaces) for UHF" +function generate_integrals(EC::ECInfo, fdump::FDump, cMO::Matrix, full_spaces) + @assert !fdump.uhf "Use generate_integrals(EC, fdump, cMO::SpinMatrix, full_spaces) for UHF" bao = generate_basis(EC, "ao") bfit = generate_basis(EC, "mpfit") jkfit = generate_basis(EC, "jkfit") @@ -35,24 +36,50 @@ function generate_integrals(EC::ECInfo, fdump::FDump, cMO, full_spaces) PQ = eri_2e2idx(bfit) M = sqrtinvchol(PQ, tol = EC.options.cholesky.thred, verbose = true) PQ = nothing - μνP = eri_2e3idx(bao,bfit) - @tensoropt μνL[p,q,L] := μνP[p,q,P] * M[P,L] - μνP = nothing - M = nothing + μνP = eri_2e3idx(bao, bfit) 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 - # = sum_L pqL[p,q,L] * pqL[r,s,L] + nao = size(cMO, 1) 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] + filename2 = int2_npy_filename(fdump) + int2_file, int2 = newmmap(EC, filename2, (norbs,norbs,(norbs+1)*norbs÷2), description="int2") + nL = size(M,2) + LBlks = get_auxblks(nL) + maxL = maximum(length, LBlks) + bufAAL = create_buf(nao^2*maxL) + bufmmL = create_buf(norbs^2*maxL) + first = true + for L in LBlks + nL = length(L) + V_M = @view M[:,L] + AAL = reshape_buf(bufAAL, nao, nao, nL) + mmL = reshape_buf(bufmmL, norbs, norbs, nL) + @tensoropt begin + AAL[p,q,L] = μνP[p,q,P] * V_M[P,L] + mmL[p,q,L] = cMOval[μ,p] * AAL[μ,ν,L] * cMOval[ν,q] + end + # = sum_L pqL[p,q,L] * pqL[r,s,L] + if first + for s = 1:norbs + q = 1:s # only upper triangle + Iq = uppertriangular_range(s) + @tensoropt int2[:,:,Iq][p,r,q] = mmL[:,q,:][p,q,L] * mmL[:,s,:][r,L] + end + else + for s = 1:norbs + q = 1:s # only upper triangle + Iq = uppertriangular_range(s) + @tensoropt int2[:,:,Iq][p,r,q] += mmL[:,q,:][p,q,L] * mmL[:,s,:][r,L] + end + end + first = false end - pqL = nothing + bufAAL = bufmmL = nothing + μνP = nothing + M = nothing + flushmmap(EC, int2) + fdump.int2 = int2 hAO = kinetic(bao) + nuclear(bao) cMO2 = cMO[:,full_spaces['o']] @@ -63,18 +90,21 @@ function generate_integrals(EC::ECInfo, fdump::FDump, cMO, full_spaces) @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] + fock[p,q] := 2.0*detri_int2(int2, norbs, spm, spo, spm, spo)[p,i,q,i] + fock[p,q] -= detri_int2(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) + Enuc = 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.system) - fdump.int0 = Enuc + hii + sum(diag(fock_jkfitMO)[core_orbs]) - sum(diag(fdump.int1)[spo]) + filename1 = int1_npy_filename(fdump) + int1_file, int1 = newmmap(EC, filename1, (norbs,norbs), description="int1") + int1 .= fock_jkfitMO[wocore,wocore] - fock + flushmmap(EC, int1) + fdump.int1 = int1 + fdump.int0 = Enuc + hii + sum(diag(fock_jkfitMO)[core_orbs]) - sum(diag(int1)[spo]) # reference energy eRef = Enuc + hii + sum(diag(fock_jkfitMO)[full_spaces['o']]) @@ -82,7 +112,7 @@ function generate_integrals(EC::ECInfo, fdump::FDump, cMO, full_spaces) end """ - generate_integrals(EC::ECInfo, fdump::FDump, cMOa, cMOb, full_spaces) + generate_integrals(EC::ECInfo, fdump::FDump, cMO::SpinMatrix, full_spaces) Generate `int2aa`, `int2bb`, `int2ab`, `int1a`, `int1b` and `int0` integrals for fcidump using density fitting. @@ -90,53 +120,90 @@ end 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) +function generate_integrals(EC::ECInfo, fdump::FDump, cMO::SpinMatrix, 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" + @assert size(cMO.α) == size(cMO.β) "cMO.α and cMO.β must have the same size" bao = generate_basis(EC, "ao") bfit = generate_basis(EC, "mpfit") jkfit = generate_basis(EC, "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) + wocore = setdiff(1:size(cMO, 2), core_orbs) PQ = eri_2e2idx(bfit) M = sqrtinvchol(PQ, tol = EC.options.cholesky.thred, verbose = true) PQ = nothing - μνP = eri_2e3idx(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 + μνP = eri_2e3idx(bao, bfit) + cMOaval = cMO[1][:,wocore] + cMObval = cMO[2][:,wocore] @assert fdump.triang # store only upper triangle for same-spin integrals - # = sum_L pqL[p,q,L] * pqL[r,s,L] + nao = size(cMO, 1) 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] + filename2ab = int2_npy_filename(fdump, :αβ) + int2ab_file, int2ab = newmmap(EC, filename2ab, (norbs,norbs,norbs,norbs), description="int2ab") + filename2aa = int2_npy_filename(fdump, :α) + int2aa_file, int2aa = newmmap(EC, filename2aa, (norbs,norbs,(norbs+1)*norbs÷2), description="int2aa") + filename2bb = int2_npy_filename(fdump, :β) + int2bb_file, int2bb = newmmap(EC, filename2bb, (norbs,norbs,(norbs+1)*norbs÷2), description="int2bb") + nL = size(M,2) + LBlks = get_auxblks(nL) + maxL = maximum(length, LBlks) + bufAAL = create_buf(nao^2*maxL) + bufmmL = create_buf(norbs^2*maxL) + bufMML = create_buf(norbs^2*maxL) + first = true + for L in LBlks + nL = length(L) + V_M = @view M[:,L] + AAL = reshape_buf(bufAAL, nao, nao, nL) + mmL = reshape_buf(bufmmL, norbs, norbs, nL) + MML = reshape_buf(bufMML, norbs, norbs, nL) + @tensoropt begin + AAL[p,q,L] = μνP[p,q,P] * V_M[P,L] + mmL[p,q,L] = cMOaval[μ,p] * AAL[μ,ν,L] * cMOaval[ν,q] + MML[p,q,L] = cMObval[μ,p] * AAL[μ,ν,L] * cMObval[ν,q] + end + # = sum_L pqL[p,q,L] * pqL[r,s,L] + if first + for s = 1:norbs + MML_s = MML[:,s,:] + q = 1:s # only upper triangle + Iq = uppertriangular_range(s) + @tensoropt begin + int2ab[:,:,:,s][p,r,q] = mmL[p,q,L] * MML_s[r,L] + int2aa[:,:,Iq][p,r,q] = mmL[:,q,:][p,q,L] * mmL[:,s,:][r,L] + int2bb[:,:,Iq][p,r,q] = MML[:,q,:][p,q,L] * MML_s[r,L] + end + end + else + for s = 1:norbs + MML_s = MML[:,s,:] + q = 1:s # only upper triangle + Iq = uppertriangular_range(s) + @tensoropt begin + int2ab[:,:,:,s][p,r,q] += mmL[p,q,L] * MML_s[r,L] + int2aa[:,:,Iq][p,r,q] += mmL[:,q,:][p,q,L] * mmL[:,s,:][r,L] + int2bb[:,:,Iq][p,r,q] += MML[:,q,:][p,q,L] * MML_s[r,L] + end + end + end + first = false end - pqLb = nothing + bufAAL = bufmmL = bufMML = nothing + μνP = nothing + M = nothing + flushmmap(EC, int2ab) + flushmmap(EC, int2aa) + flushmmap(EC, int2bb) + fdump.int2ab = int2ab + fdump.int2aa = int2aa + fdump.int2bb = int2bb hAO = kinetic(bao) + nuclear(bao) - cMOao = cMOa[:,full_spaces['o']] + cMOao = cMO[1][:,full_spaces['o']] @tensoropt haii = cMOao[μ,i] * hAO[μ,ν] * cMOao[ν,i] - cMObo = cMOb[:,full_spaces['O']] + cMObo = cMO[2][:,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) @@ -145,25 +212,32 @@ function generate_integrals(EC::ECInfo, fdump::FDump, cMOa, cMOb, full_spaces) 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] + focka[p,q] := detri_int2(int2aa, norbs, spm, spo, spm, spo)[p,i,q,i] + focka[p,q] += int2ab[spm,spO,spm,spO][p,I,q,I] + focka[p,q] -= detri_int2(int2aa, norbs, spm, spo, spo, spm)[p,i,i,q] + fockb[p,q] := detri_int2(int2bb, norbs, spm, spO, spm, spO)[p,I,q,I] + fockb[p,q] += int2ab[spo,spm,spo,spm][i,p,i,q] + fockb[p,q] -= detri_int2(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, MOs(cMOa, cMOb), bao, jkfit) + Enuc = generate_AO_DF_integrals(EC, "jkfit"; save3idx=false) + fock_jkfit = gen_dffock(EC, cMO, 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.system) - 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])) + fock_jkfitMOa = cMO[1]' * fock_jkfit[1] * cMO[1] + fock_jkfitMOb = cMO[2]' * fock_jkfit[2] * cMO[2] + filename1a = int1_npy_filename(fdump, :α) + int1a_file, int1a = newmmap(EC, filename1a, (norbs,norbs), description="int1a") + filename1b = int1_npy_filename(fdump, :β) + int1b_file, int1b = newmmap(EC, filename1b, (norbs,norbs), description="int1b") + int1a .= fock_jkfitMOa[wocore,wocore] - focka + int1b .= fock_jkfitMOb[wocore,wocore] - fockb + flushmmap(EC, int1a) + flushmmap(EC, int1b) + fdump.int1a = int1a + fdump.int1b = int1b + fdump.int0 = Enuc + 0.5*(haii + sum(diag(fock_jkfitMOa)[core_orbs]) - sum(diag(int1a)[spo]) + + hbii + sum(diag(fock_jkfitMOb)[core_orbs]) - sum(diag(int1b)[spO])) # reference energy eRef = Enuc + 0.5*(haii + sum(diag(fock_jkfitMOa)[full_spaces['o']]) @@ -194,9 +268,9 @@ function dfdump(EC::ECInfo) norbs -= ncore_orbs + nfrozvirt ms2 = EC.options.wf.ms2 ms2 = (ms2 < 0) ? mod(nelec,2) : ms2 - fdump = FDump(norbs, nelec; ms2=ms2, uhf=!is_restricted_MO(cMO)) + fdump = FDump(norbs, nelec; ms2=ms2, uhf=!is_restricted(cMO)) if fdump.uhf - generate_integrals(EC, fdump, cMO[1][:,1:end-nfrozvirt], cMO[2][:,1:end-nfrozvirt], space_save) + generate_integrals(EC, fdump, cMO[:,1:end-nfrozvirt], space_save) else generate_integrals(EC, fdump, cMO[1][:,1:end-nfrozvirt], space_save) end diff --git a/src/dfhf.jl b/src/dfhf.jl index ecdc40f..1b08ba8 100644 --- a/src/dfhf.jl +++ b/src/dfhf.jl @@ -4,6 +4,7 @@ using ..ElemCo.Utils using ..ElemCo.ECInfos using ..ElemCo.Integrals using ..ElemCo.MSystem +using ..ElemCo.QMTensors using ..ElemCo.Wavefunctions using ..ElemCo.OrbTools using ..ElemCo.DFTools @@ -40,7 +41,7 @@ function dfhf(EC::ECInfo) t1 = print_time(EC, t1, "generate AO-DF integrals", 2) cMO = guess_orb(EC, guess) t1 = print_time(EC, t1, "guess orbitals", 2) - @assert is_restricted_MO(cMO) "DF-HF only implemented for closed-shell" + @assert is_restricted(cMO) "DF-HF only implemented for closed-shell" cMO = cMO.α ϵ = zeros(norb) hsmall = load(EC, "h_AA", Val(2)) diff --git a/src/dftools.jl b/src/dftools.jl index 419252e..3bbd7f0 100644 --- a/src/dftools.jl +++ b/src/dftools.jl @@ -6,6 +6,7 @@ using LinearAlgebra, TensorOperations # using TSVD using IterativeSolvers using ..ElemCo.ECInfos +using ..ElemCo.QMTensors using ..ElemCo.Wavefunctions using ..ElemCo.Integrals using ..ElemCo.MSystem @@ -54,6 +55,8 @@ end Generate AO integrals using DF + Cholesky. If save3idx is true, save Cholesky-decomposed 3-index integrals, otherwise save pseudo-square-root-inverse Cholesky decomposition. + + Return nuclear repulsion energy. """ function generate_AO_DF_integrals(EC::ECInfo, fitbasis="mpfit"; save3idx=true) bao = generate_basis(EC, "ao") @@ -66,7 +69,7 @@ function generate_AO_DF_integrals(EC::ECInfo, fitbasis="mpfit"; save3idx=true) AAP = eri_2e3idx(bao,bfit) nA = size(AAP,1) nL = size(M,2) - AALfile, AAL = newmmap(EC, "AAL", Float64, (nA,nA,nL)) + AALfile, AAL = newmmap(EC, "AAL", (nA,nA,nL)) LBlks = get_auxblks(nL) for L in LBlks V_M = @view M[:,L] @@ -87,8 +90,8 @@ end ``v_{pr}^{qs} = v_p^{qL} δ_{LL'} v_r^{sL'}`` and store in file `mmL`. """ -function generate_3idx_integrals(EC::ECInfo, cMO::MOs, fitbasis="mpfit") - @assert is_restricted_MO(cMO) "unrestricted not implemented yet" +function generate_3idx_integrals(EC::ECInfo, cMO::SpinMatrix, fitbasis="mpfit") + @assert is_restricted(cMO) "unrestricted not implemented yet" cMO1 = cMO[1] bao = generate_basis(EC, "ao") bfit = generate_basis(EC, fitbasis) @@ -98,7 +101,7 @@ function generate_3idx_integrals(EC::ECInfo, cMO::MOs, fitbasis="mpfit") μνP = eri_2e3idx(bao,bfit) nm = size(cMO1,2) nL = size(M,2) - mmLfile, mmL = newmmap(EC, "mmL", Float64, (nm,nm,nL)) + mmLfile, mmL = newmmap(EC, "mmL", (nm,nm,nL)) LBlks = get_auxblks(nL) for L in LBlks V_M = @view M[:,L] @@ -120,8 +123,8 @@ end Return reference energy (calculated using `jkfit` fitting basis). """ -function generate_DF_integrals(EC::ECInfo, cMO::MOs) - @assert is_restricted_MO(cMO) "unrestricted not implemented yet" +function generate_DF_integrals(EC::ECInfo, cMO::SpinMatrix) + @assert is_restricted(cMO) "unrestricted not implemented yet" if !system_exists(EC.system) error("Molecular system not specified!") end diff --git a/src/dump.jl b/src/dump.jl index 01c94bd..9209d61 100644 --- a/src/dump.jl +++ b/src/dump.jl @@ -16,6 +16,7 @@ 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! +export int1_npy_filename, int2_npy_filename # optional variables which won't be written if =0 const FDUMP_OPTIONAL=["IUHF", "ST", "III"] @@ -528,9 +529,9 @@ end """ 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) + fdf = open(fcidump, "w") + write_header(fd, fdf) + write_integrals(fd, fdf, tol) close(fdf) end @@ -578,7 +579,7 @@ end Write integrals to fdf file. """ function write_integrals(fd::FDump, fdf, tol) - simtra = (headvar(fd, "ST") > 0) + simtra::Bool = (headvar(fd, "ST") > 0) if !fd.uhf write_integrals2(fd.int2, fdf, tol, fd.triang, simtra) write_integrals1(fd.int1, fdf, tol, simtra) @@ -603,60 +604,63 @@ end Write 2-e integrals to fdf file. """ function write_integrals2(int2, fdf, tol, triang, simtra) - norb = size(int2,1) + write_integrals2_ = simtra ? write_integrals2_simtra : write_integrals2_normal if triang inds = (p,q,r,s) -> CartesianIndex(p,q,uppertriangular(r,s)) indslow = (p,q,r,s) -> CartesianIndex(q,p,uppertriangular(s,r)) + write_integrals2_(int2, inds, indslow, fdf, tol) else inds = (p,q,r,s) -> CartesianIndex(p,q,r,s) - indslow = (p,q,r,s) -> CartesianIndex(p,q,r,s) + write_integrals2_(int2, inds, inds, fdf, tol) 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 +function write_integrals2_simtra(int2, inds, indslow, fdf, tol) + norb = size(int2,1) + 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 - # r==p case - r = p - for s = 1:q - val = int2[indslow(p,r,q,s)] + # 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) + 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 - 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 +function write_integrals2_normal(int2, inds, indslow, fdf, tol) + norb = size(int2,1) + 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 @@ -664,6 +668,7 @@ function write_integrals2(int2, fdf, tol, triang, simtra) end end end + function write_integrals2ab(int2, fdf, tol, simtra) norb = size(int2,1) if simtra @@ -876,4 +881,72 @@ function reorder_orbs_int2(int2::AbstractArray, orbs) return int2t end +""" + int1_npy_filename(fd::FDump, spincase::Symbol=:α) + + Return filename for 1-e integrals in npy format. + `spincase` can be `:α` or `:β` for UHF fcidump. +""" +function int1_npy_filename(fd::FDump, spincase::Symbol=:α) + if !fd.uhf + file = headvar(fd, "NPY1") + if isnothing(file) + file = "int1.npy" + # fd.head["NPY1"] = [file] + end + else + if spincase == :α + file = headvar(fd, "NPY1A") + if isnothing(file) + file = "int1a.npy" + # fd.head["NPY1A"] = [file] + end + else + file = headvar(fd, "NPY1B") + if isnothing(file) + file = "int1b.npy" + # fd.head["NPY1B"] = [file] + end + end + end + return file::String +end + +""" + int2_npy_filename(fd::FDump, spincase::Symbol=:α) + + Return filename for 2-e integrals in npy format. + `spincase` can be `:α`, `:β` or `:αβ` for UHF fcidump. +""" +function int2_npy_filename(fd::FDump, spincase::Symbol=:α) + if !fd.uhf + file = headvar(fd, "NPY2") + if isnothing(file) + file = "int2.npy" + # fd.head["NPY2"] = [file] + end + else + if spincase == :α + file = headvar(fd, "NPY2AA") + if isnothing(file) + file = "int2aa.npy" + # fd.head["NPY2AA"] = [file] + end + elseif spincase == :β + file = headvar(fd, "NPY2BB") + if isnothing(file) + file = "int2bb.npy" + # fd.head["NPY2BB"] = [file] + end + else + file = headvar(fd, "NPY2AB") + if isnothing(file) + file = "int2ab.npy" + # fd.head["NPY2AB"] = [file] + end + end + end + return file::String +end + end #module diff --git a/src/fockfactory.jl b/src/fockfactory.jl index 9b8a4ff..0dd07c0 100644 --- a/src/fockfactory.jl +++ b/src/fockfactory.jl @@ -9,6 +9,7 @@ using LinearAlgebra #BLAS.set_num_threads(1) using TensorOperations using ..ElemCo.ECInfos +using ..ElemCo.QMTensors using ..ElemCo.TensorTools using ..ElemCo.Wavefunctions using ..ElemCo.FciDump @@ -178,18 +179,19 @@ end 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::MOs, cMOr::MOs) - return Matrix{Float64}[gen_fock(EC, :α, cMOl[1], cMOr[1], cMOl[2], cMOr[2]), - gen_fock(EC, :β, cMOl[2], cMOr[2], cMOl[1], cMOr[1])] +function gen_ufock(EC::ECInfo, cMOl::SpinMatrix, cMOr::SpinMatrix) + return SpinMatrix(gen_fock(EC, :α, cMOl.α, cMOr.α, cMOl.β, cMOr.β), + gen_fock(EC, :β, cMOl.β, cMOr.β, cMOl.α, cMOr.α)) end """ - gen_ufock(EC::ECInfo, den::AbstractArray) + gen_ufock(EC::ECInfo, den::SpinMatrix) Calculate UHF fock matrix from FCIDump integrals and density matrix `den`. """ -function gen_ufock(EC::ECInfo, den::AbstractArray) - return Matrix{Float64}[gen_fock(EC, :α, den[1], den[2]), gen_fock(EC, :β, den[2], den[1])] +function gen_ufock(EC::ECInfo, den::SpinMatrix) + return SpinMatrix(gen_fock(EC, :α, den.α, den.β), + gen_fock(EC, :β, den.β, den.α)) end """ @@ -198,7 +200,7 @@ end Compute closed-shell DF-HF Fock matrix (integral direct) in AO basis. """ function gen_dffock(EC::ECInfo, cMO::Matrix{Float64}, bao, bfit) - μνP = eri_2e3idx(bao,bfit) + AAP = eri_2e3idx(bao,bfit) PL = load2idx(EC, "C_PL") hsmall = load2idx(EC, "h_AA") # println(size(Ppq)) @@ -206,12 +208,12 @@ function gen_dffock(EC::ECInfo, cMO::Matrix{Float64}, bao, bfit) occ2 = EC.space['o'] CMO2 = cMO[:,occ2] @tensoropt begin - 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] + AoP[p,j,P] := AAP[p,q,P] * CMO2[q,j] + c_AoL[p,j,L] := AoP[p,j,P] * PL[P,L] + cL[L] := c_AoL[p,j,L] * CMO2[p,j] + fock[p,q] := hsmall[p,q] - c_AoL[p,j,L]*c_AoL[q,j,L] cP[P] := cL[L] * PL[P,L] - fock[p,q] += 2.0*cP[P]*μνP[p,q,P] + fock[p,q] += 2.0*cP[P]*AAP[p,q,P] end return fock end @@ -219,29 +221,30 @@ end """ gen_dffock(EC::ECInfo, cMO::MOs, bao, bfit) - Compute unrestricted DF-HF Fock matrices [Fα, Fβ] in AO basis (integral direct). + Compute unrestricted DF-HF Fock matrices `SpinMatrix(Fα, Fβ)` in AO basis (integral direct). """ -function gen_dffock(EC::ECInfo, cMO::MOs, bao, bfit) - μνP = eri_2e3idx(bao,bfit) - PL = load2idx(EC,"C_PL") - hsmall = load2idx(EC,"h_AA") +function gen_dffock(EC::ECInfo, cMO::SpinMatrix, bao, bfit) + AAP = eri_2e3idx(bao, bfit) + PL = load2idx(EC, "C_PL") + hsmall = load2idx(EC, "h_AA") # println(size(Ppq)) occa = EC.space['o'] occb = EC.space['O'] - CMOo = Matrix{Float64}[cMO[1][:,occa], cMO[2][:,occb]] - fock = Matrix{Float64}[zeros(size(hsmall)), zeros(size(hsmall))] + CMOo = SpinMatrix(cMO[1][:,occa], cMO[2][:,occb]) + fock = SpinMatrix(hsmall) + unrestrict!(fock) 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] + AoP[p,j,P] := AAP[p,q,P] * CMOo[isp][q,j] + c_AoL[p,j,L] := AoP[p,j,P] * PL[P,L] + cL[L] += c_AoL[p,j,L] * CMOo[isp][p,j] + fock[isp][p,q] -= c_AoL[p,j,L]*c_AoL[q,j,L] end end @tensoropt begin cP[P] := cL[L] * PL[P,L] - coulfock[p,q] := cP[P] * μνP[p,q,P] + coulfock[p,q] := cP[P] * AAP[p,q,P] end fock[1] += coulfock fock[2] += coulfock @@ -275,18 +278,19 @@ end Compute unrestricted DF-HF Fock matrices [Fα, Fβ] in AO basis (using precalculated Cholesky-decomposed integrals). """ -function gen_dffock(EC::ECInfo, cMO::MOs) +function gen_dffock(EC::ECInfo, cMO::SpinMatrix) occa = EC.space['o'] occb = EC.space['O'] CMOo = [cMO[1][:,occa], cMO[2][:,occb]] hsmall = load2idx(EC,"h_AA") - fock = Matrix{Float64}[zeros(size(hsmall)), zeros(size(hsmall))] + fock = SpinMatrix(hsmall) + unrestrict!(fock) μνL = load3idx(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] + fock[isp][p,q] -= μjL[p,j,L]*μjL[q,j,L] L[L] += μjL[p,j,L] * CMOo[isp][p,j] end end diff --git a/src/interfaces/molden.jl b/src/interfaces/molden.jl index 4de1a75..082e409 100644 --- a/src/interfaces/molden.jl +++ b/src/interfaces/molden.jl @@ -9,6 +9,7 @@ using AtomsBase using Printf using ..ElemCo.Utils using ..ElemCo.ECInfos +using ..ElemCo.QMTensors using ..ElemCo.MSystem using ..ElemCo.BasisSets using ..ElemCo.Wavefunctions @@ -105,7 +106,7 @@ function write_molden_orbitals(EC::ECInfo, filename::String) maxl > 5 && println(f, "[13I]") end #TODO use correct energies and occupations - if is_restricted_MO(orbs) + if is_restricted(orbs) energies = zeros(size(orbs,2)) occupation = zeros(size(orbs,2)) printmos(f, orbs, order, energies, occupation) diff --git a/src/myio.jl b/src/myio.jl index fcc1929..97ec6c9 100644 --- a/src/myio.jl +++ b/src/myio.jl @@ -7,7 +7,7 @@ module MIO using Mmap -export miosave, mioload, miommap, mionewmmap, mioclosemmap +export miosave, mioload, miommap, mionewmmap, mioclosemmap, mioflushmmap const Types = [ Bool, @@ -138,12 +138,12 @@ function mioload(fname::String; array_of_arrays=false) end """ - mionewmmap(fname::String, Type, dims::Tuple{Vararg{Int}}) + mionewmmap(fname::String, dims::Tuple{Vararg{Int}}, Type=Float64) 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}}) +function mionewmmap(fname::String, dims::NTuple{N, Int}, Type=Float64) where {N} io = open(fname, "w+") # store type of numbers write(io, JuliaT2Int[Type]) @@ -154,34 +154,9 @@ function mionewmmap(fname::String, Type, dims::Tuple{Vararg{Int}}) for dim in dims write(io, dim) end - return io, mmap(io, Array{Type,length(dims)}, dims) + return io, mmap(io, Array{Type,N}, dims) end -# for N = 1:6 -# docstr = """ -# mionewmmap(fname::String, Type, dims::NTuple{$N, Int}) - -# Create a new memory-map file for writing (overwrites existing file). -# Return a pointer to the file and the mmaped array. -# """ -# @eval begin -# @doc $docstr -# function mionewmmap(fname::String, Type, dims::NTuple{$N, 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,$N}, dims) -# end -# end -# end - """ mioclosemmap(io::IO, array::AbstractArray) @@ -192,6 +167,15 @@ function mioclosemmap(io::IO, array::AbstractArray) close(io) end +""" + mioflushmmap(io::IO, array::AbstractArray) + + Flush memory-map file to disk. +""" +function mioflushmmap(array::AbstractArray) + Mmap.sync!(array) +end + """ miommap(fname::String) diff --git a/src/orbtools.jl b/src/orbtools.jl index ad49cec..7064b56 100644 --- a/src/orbtools.jl +++ b/src/orbtools.jl @@ -11,6 +11,7 @@ using ..ElemCo.ECInfos using ..ElemCo.BasisSets using ..ElemCo.Integrals using ..ElemCo.MSystem +using ..ElemCo.QMTensors using ..ElemCo.TensorTools using ..ElemCo.Wavefunctions @@ -27,7 +28,7 @@ function guess_hcore(EC::ECInfo) hsmall = load(EC, "h_AA", Val(2)) sao = load(EC, "S_AA", Val(2)) ϵ, cMO = eigen(Hermitian(hsmall), Hermitian(sao)) - return MOs(cMO) + return SpinMatrix(cMO) end """ @@ -47,12 +48,12 @@ function guess_sad(EC::ECInfo) sao = load(EC, "S_AA", Val(2)) denao = smin2ao' * diagm(eldist./diag(smin)) * smin2ao eigs, cMO = eigen(Hermitian(-denao), Hermitian(sao)) - return MOs(cMO) + return SpinMatrix(cMO) end function guess_gwh(EC::ECInfo) error("not implemented yet") - return MOs() + return SpinMatrix() end """ @@ -72,10 +73,10 @@ function guess_orb(EC::ECInfo, guess::Symbol) return guess_gwh(EC) elseif guess == :ORB || guess == :orb orbs = load_all(EC, EC.options.wf.orb, Val(2)) - return MOs(orbs...) + return SpinMatrix(orbs...) else error("unknown guess type") - return MOs() + return SpinMatrix() end end @@ -98,7 +99,7 @@ function load_orbitals(EC::ECInfo, orbsfile::String="") else error("no orbitals found") end - return MOs(load_all(EC, orbsfile, Val(2))...) + return SpinMatrix(load_all(EC, orbsfile, Val(2))...) end """ @@ -128,14 +129,14 @@ end function rotate_orbs(EC::ECInfo, orb1, orb2, angle=90; spin::Symbol=:α) cMO = load_orbitals(EC) descr = file_description(EC, EC.options.wf.orb) - if is_restricted_MO(cMO) + if is_restricted(cMO) cMOrot = cMO[1] else cMOrot = cMO[spin] end rotate_orbs!(cMOrot, orb1, orb2, angle) descr *= " rot$(orb1)&$(orb2)by$(angle)" - if is_restricted_MO(cMO) + if is_restricted(cMO) save!(EC, EC.options.wf.orb, cMO[1], description=descr) else save!(EC, EC.options.wf.orb, cMO..., description=descr) @@ -175,7 +176,7 @@ function show_orbitals(EC::ECInfo, range=nothing) range = 1:size(cMO, 2) end println(range," orbitals from $descr") - if is_restricted_MO(cMO) + if is_restricted(cMO) show_orbitals(EC, cMO[1], basis, range) else println("Alpha orbitals:") diff --git a/src/qmtensors.jl b/src/qmtensors.jl new file mode 100644 index 0000000..a1041c3 --- /dev/null +++ b/src/qmtensors.jl @@ -0,0 +1,12 @@ +""" +QMTensors module + +This module provides definitions for useful quantum-mechanical tensors. +""" +module QMTensors +# from spinmatrix +export SpinMatrix, FSpinMatrix, CSpinMatrix, is_restricted, unrestrict!, restrict! + +include("spinmatrix.jl") + +end #module \ No newline at end of file diff --git a/src/spinmatrix.jl b/src/spinmatrix.jl new file mode 100644 index 0000000..f717fa3 --- /dev/null +++ b/src/spinmatrix.jl @@ -0,0 +1,166 @@ +""" + SpinMatrix + +A type to store a one-electron matrix (spin aware). + +The first matrix corresponds to the alpha electron, and the second matrix is beta. +If the matrix is restricted, the beta matrix refers to the alpha matrix. +""" +mutable struct SpinMatrix{T<:Number} + α::Matrix{T} + β::Matrix{T} + function SpinMatrix(mat1::AbstractMatrix{Ty}, mat2::AbstractMatrix{Ty}) where {Ty} + return new{Ty}(mat1, mat2) + end + function SpinMatrix(mat::AbstractMatrix{Ty}) where {Ty} + return new{Ty}(mat, mat) + end + function SpinMatrix{Ty}() where {Ty} + return new{Ty}(zeros(Ty,0,0), zeros(Ty,0,0)) + end + function SpinMatrix(mats::Tuple{Matrix{Ty}, Matrix{Ty}}) where {Ty} + return new{Ty}(mats[1], mats[2]) + end +end + +FSpinMatrix = SpinMatrix{Float64} +CSpinMatrix = SpinMatrix{ComplexF64} + + +function Base.length(mat::SpinMatrix) + @assert length(mat.α) == length(mat.β) + length(mat.α) +end + +function Base.size(mat::SpinMatrix) + @assert size(mat.α) == size(mat.β) + size(mat.α) +end + +function Base.size(mat::SpinMatrix, i::Int) + @assert size(mat.α, i) == size(mat.β, i) + size(mat.α, i) +end + +Base.getindex(mat::SpinMatrix, spincase::Symbol) = getfield(mat, spincase) + +Base.getindex(mat::SpinMatrix, i::Int) = getfield(mat, i) + +function Base.setindex!(smat::SpinMatrix{T}, mat::AbstractMatrix{T}, spincase::Symbol) where {T} + if mat isa Matrix{T} + return setfield!(smat, spincase, mat) + else + return setfield!(smat, spincase, copy(mat)) + end +end + +function Base.setindex!(smat::SpinMatrix{T}, mat::AbstractMatrix{T}, i::Int) where {T} + if mat isa Matrix{T} + setfield!(smat, i, mat) + else + setfield!(smat, i, copy(mat)) + end +end + +function Base.getindex(mat::SpinMatrix, I, J) + if is_restricted(mat) + return SpinMatrix(mat.α[I,J]) + else + return SpinMatrix(mat.α[I,J], mat.β[I,J]) + end +end + +function Base.setindex!(mat::SpinMatrix, val::SpinMatrix, I, J) + setindex!(mat.α, val.α, I, J) + if !is_restricted(mat) || !is_restricted(val) + setindex!(mat.β, val.β, I, J) + end +end + +function Base.setindex!(mat::SpinMatrix, val, I, J) + setindex!(mat.α, val, I, J) + if !is_restricted(mat) + setindex!(mat.β, val, I, J) + end +end + +function Base.axes(mat::SpinMatrix) + @assert axes(mat.α) == axes(mat.β) + axes(mat.α) +end + +function Base.axes(mat::SpinMatrix, i::Int) + @assert axes(mat.α, i) == axes(mat.β, i) + axes(mat.α, i) +end + +Base.iterate(mat::SpinMatrix, state=1) = state > 2 ? nothing : (mat[state], state+1) + +Base.eltype(mat::SpinMatrix) = eltype(mat.α) + +Base.copy(mat::SpinMatrix) = SpinMatrix(copy(mat.α), copy(mat.β)) + +Base.copy!(mat::SpinMatrix, mat2::SpinMatrix) = (copy!(mat.α, mat2.α); copy!(mat.β, mat2.β)) + +function Base.show(io::IO, mat::SpinMatrix) + println(io, "SpinMatrix{$(eltype(mat))}") + if is_restricted(mat) + show(io, mat.α) + else + println(io, "Alpha:") + show(io, mat.α) + println(io, "\nBeta:") + show(io, mat.β) + end +end + +function Base.show(io::IO, mime::MIME"text/plain", mat::SpinMatrix) + println(io, "SpinMatrix{$(eltype(mat))}") + if is_restricted(mat) + show(io, mime, mat.α) + else + println(io, "Alpha:") + show(io, mime, mat.α) + println(io, "\nBeta:") + show(io, mime, mat.β) + end +end + +Base.zero(mat::SpinMatrix) = is_restricted(mat) ? SpinMatrix(zero(mat.α)) : SpinMatrix(zero(mat.α), zero(mat.β)) + +Base.one(mat::SpinMatrix) = is_restricted(mat) ? SpinMatrix(one(mat.α)) : SpinMatrix(one(mat.α), one(mat.β)) + +Base.keys(mat::SpinMatrix) = (1, 2) + +Base.values(mat::SpinMatrix) = (mat.α, mat.β) + +Base.Tuple(mat::SpinMatrix) = (mat.α, mat.β) + +""" + is_restricted(mat::SpinMatrix) + +Check if the spin-matrix is restricted (i.e, β === α). +""" +is_restricted(mat::SpinMatrix) = mat.α === mat.β + +""" + unrestrict!(mat::SpinMatrix) + +Unrestrict the spin matrix. +""" +function unrestrict!(mat::SpinMatrix) + if is_restricted(mat) + mat.β = copy(mat.α) + end + return mat +end + +""" + restrict!(mat::SpinMatrix) + +Restrict the molecular orbitals (β = α). +""" +function restrict!(mat::SpinMatrix) + mat.β = mat.α + return mat +end \ No newline at end of file diff --git a/src/system/elements.jl b/src/system/elements.jl index b5e035b..6f198e4 100644 --- a/src/system/elements.jl +++ b/src/system/elements.jl @@ -233,7 +233,7 @@ function ncoreorbs(elem::AbstractString, coretype::Symbol=:large) else error("unknown coretype $coretype") end - subshells = parse_electron_configuration(ELEMENTS[elem][ic]) + subshells = parse_electron_configuration(ELEMENTS[elem][ic]::String) return sum([n_orbitals_in_subshell(sh.l) for sh in subshells]) end diff --git a/src/system/msystem.jl b/src/system/msystem.jl index 341d79a..6873ba6 100644 --- a/src/system/msystem.jl +++ b/src/system/msystem.jl @@ -367,7 +367,7 @@ end `coretype` as in [`Elements.ncoreorbs`](@ref Elements.ncoreorbs). """ function guess_ncore(ms::AbstractSystem, coretype::Symbol=:large) - return sum([ncoreorbs(element_SYMBOL(at),coretype) for at in ms if !is_dummy(at)]) + return sum(Int[ncoreorbs(element_SYMBOL(at),coretype) for at in ms if !is_dummy(at)]) end """ diff --git a/src/tensortools.jl b/src/tensortools.jl index fc4d071..95c7261 100644 --- a/src/tensortools.jl +++ b/src/tensortools.jl @@ -7,7 +7,7 @@ using ..ElemCo.ECInfos using ..ElemCo.FciDump using ..ElemCo.MIO -export save!, load, load_all, mmap, newmmap, closemmap +export save!, load, load_all, mmap, newmmap, closemmap, flushmmap export load1idx, load2idx, load3idx, load4idx, load5idx, load6idx export load1idx_all, load2idx_all, load3idx_all, load4idx_all, load5idx_all, load6idx_all export ints1, ints2, detri_int2 @@ -15,6 +15,7 @@ export sqrtinvchol, invchol, rotate_eigenvectors_to_real, svd_thr export get_spaceblocks export print_nonzeros + """ save!(EC::ECInfo, fname::String, a::AbstractArray...; description="tmp", overwrite=true) @@ -72,35 +73,17 @@ for N in 1:6 end """ - newmmap(EC::ECInfo, fname::String, Type, dims::Tuple{Vararg{Int}}; description="tmp") + newmmap(EC::ECInfo, fname::String, dims::Tuple{Vararg{Int}}, Type=Float64; description="tmp") Create a new memory-map file for writing (overwrites existing file). 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}}; description="tmp") +function newmmap(EC::ECInfo, fname::String, dims::NTuple{N,Int}, Type=Float64; description="tmp") where {N} add_file!(EC, fname, description; overwrite=true) - return mionewmmap(joinpath(EC.scr, fname*EC.ext), Type, dims) + return mionewmmap(joinpath(EC.scr, fname*EC.ext), dims, Type) end -# for N = 1:6 -# docstr = """ -# newmmap(EC::ECInfo, fname::String, Type, dims::NTuple{$N, Int}; description="tmp") - -# Create a new memory-map file for writing (overwrites existing file). -# Add file to `EC.files` with `description`. -# Return a pointer to the file and the mmaped array. -# """ -# @eval begin -# @doc $docstr -# function newmmap(EC::ECInfo, fname::String, Type, dims::NTuple{$N, Int}; description="tmp") -# add_file!(EC, fname, description; overwrite=true) -# return mionewmmap(joinpath(EC.scr, fname*EC.ext), Type, dims) -# end -# end -# end - - """ closemmap(EC::ECInfo, file, array) @@ -110,6 +93,15 @@ function closemmap(EC::ECInfo, file, array) mioclosemmap(file, array) end +""" + flushmmap(EC::ECInfo, array) + + Flush memory-map array to disk. +""" +function flushmmap(EC::ECInfo, array) + mioflushmmap(array) +end + """ mmap(EC::ECInfo, fname::String) @@ -209,7 +201,7 @@ end """ 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)) + out = Array{Float64,4}(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) diff --git a/src/utils.jl b/src/utils.jl index 9ca1e99..76df133 100644 --- a/src/utils.jl +++ b/src/utils.jl @@ -6,7 +6,7 @@ using ..ElemCo.AbstractEC export mainname, print_time, draw_line, draw_wiggly_line, print_info, draw_endline, kwarg_provided_in_macro export subspace_in_space, argmaxN -export substr, reshape_buf +export substr, reshape_buf, create_buf export amdmkl """ @@ -200,7 +200,16 @@ function substr(string::AbstractString, range::UnitRange{Int}) end """ - reshape_buf(buf::Array, dims...; start=1) + create_buf(len::Int, T=Float64) + + Create a buffer of length `len` of type `T`. +""" +function create_buf(len::Int, T=Float64) + return Vector{T}(undef, len) +end + +""" + reshape_buf(buf::Vector{T}, dims...; start=1) Reshape (part of) a buffer to given dimensions (without copying), starting at `start`. @@ -209,7 +218,7 @@ end # Example ```julia -julia> buf = Array{Float64}(undef, 100000) +julia> buf = Vector{Float64}(undef, 100000) julia> A = reshape_buf(buf, 10, 10, 20) # 10x10x20 tensor julia> B = reshape_buf(buf, 10, 10, 10, start=2001) # 10x10x10 tensor starting at 2001 julia> B .= rand(10,10,10) @@ -217,7 +226,7 @@ julia> C = rand(10,20) julia> @tensor A[i,j,k] = B[i,j,l] * C[l,k] ``` """ -function reshape_buf(buf::Array, dims...; start=1) +function reshape_buf(buf::Vector{T}, dims...; start=1) where {T} return reshape(view(buf, 1:prod(dims)), dims) end diff --git a/src/wavefunctions.jl b/src/wavefunctions.jl index b6f28a0..1ff8b32 100644 --- a/src/wavefunctions.jl +++ b/src/wavefunctions.jl @@ -1,92 +1,9 @@ module Wavefunctions +using ..ElemCo.QMTensors using ..ElemCo.BasisSets -export MOs, is_restricted_MO, unrestrict!, restrict! -""" - MOs - -A type to store the molecular orbitals of a system. - -The molecular orbitals are stored in a matrix, where each column is a molecular orbital. -The first matrix is the alpha molecular orbitals, and the second matrix is the beta molecular orbitals. -If the molecular orbitals are restricted, the beta molecular orbitals refer to the alpha molecular orbitals. -""" -mutable struct MOs - α::Matrix{Float64} - β::Matrix{Float64} - function MOs(cmo::AbstractMatrix{Float64}, cmo2::AbstractMatrix{Float64}) - return new(cmo, cmo2) - end - function MOs(cmo::AbstractMatrix{Float64}=zeros(0,0)) - return new(cmo, cmo) - end - function MOs(cmos::Tuple{Matrix{Float64}, Matrix{Float64}}) - return new(cmos[1], cmos[2]) - end -end - - -Base.length(mos::MOs) = length(mos.α) - -Base.size(mos::MOs) = size(mos.α) - -Base.size(mos::MOs, i::Int) = size(mos.α, i) - -Base.getindex(mos::MOs, spincase::Symbol) = getfield(mos, spincase) - -Base.getindex(mos::MOs, i::Int) = getfield(mos, i) - -function Base.setindex!(mos::MOs, cMO::AbstractMatrix{Float64}, spincase::Symbol) - if cMO isa Matrix{Float64} - return setfield!(mos, spincase, cMO) - else - return setfield!(mos, spincase, copy(cMO)) - end -end - -function Base.setindex!(mos::MOs, cMO::AbstractMatrix{Float64}, i::Int) - if cMO isa Matrix{Float64} - setfield!(mos, i, cMO) - else - setfield!(mos, i, copy(cMO)) - end -end - -Base.iterate(mos::MOs, state=1) = state > 2 ? nothing : (mos[state], state+1) - -Base.Tuple(mos::MOs) = (mos.α, mos.β) - -""" - is_restricted_MO(cMO::MOs) - -Check if the molecular orbitals are restricted. -""" -is_restricted_MO(cMO::MOs) = cMO.α === cMO.β - -""" - unrestrict!(cMO::MOs) - -Unrestrict the molecular orbitals. -""" -function unrestrict!(cMO::MOs) - if is_restricted_MO(cMO) - cMO.β = copy(cMO.α) - end - return cMO -end - -""" - restrict!(cMO::MOs) - -Restrict the molecular orbitals (β = α). -""" -function restrict!(cMO::MOs) - cMO.β = cMO.α - return cMO -end - -struct Orbitals - cMO::MOs +struct Orbitals{T<:Number} + cMO::SpinMatrix{T} basis::BasisSet end From 6afc7e46e4288d6e5667df0dea900c06593aa8eb Mon Sep 17 00:00:00 2001 From: Fangcheng Wu Date: Sat, 15 Jun 2024 16:19:51 +0200 Subject: [PATCH 19/44] delta format modified --- docs/equations/equations.pdf | Bin 348172 -> 348136 bytes docs/equations/equations.tex | 30 +++++++++++++++--------------- 2 files changed, 15 insertions(+), 15 deletions(-) diff --git a/docs/equations/equations.pdf b/docs/equations/equations.pdf index be84153d56081555021682bc3ac373b8eaadf824..1b75f83f9940b974f0294d3b112c45218a88334a 100644 GIT binary patch delta 18973 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