Merge remote-tracking branch 'source/stable' into auto/from-devel-repo

fkfest · Jul 12, 2024 · 0e3bfda · 0e3bfda
2 parents 7eb4aa5 + ea69599
commit 0e3bfda
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Showing 5 changed files with 36 additions and 4 deletions.
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -1,5 +1,15 @@
 # Release notes
 
+## Version [v0.13.1] - 2024.07.11
+
+### Added
+
+* Store MP2 amplitudes in `cc_amplitudes_` files in `@cc mp2` calculations.
+
+### Fixed
+
+* Fix `maxit=0` case for `cc` calculations. 
+
 ## Version [v0.13.0] - 2024.07.09
 
 ### Breaking

diff --git a/Project.toml b/Project.toml
@@ -1,7 +1,7 @@
 name = "ElemCo"
 uuid = "094d408e-8508-40f4-9646-a254980d91ac"
 authors = ["Daniel Kats <d.kats@fkf.mpg.de> and contributors"]
-version = "0.13.0"
+version = "0.13.1"
 
 [deps]
 AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"

diff --git a/src/ElemCo.jl b/src/ElemCo.jl
@@ -94,7 +94,7 @@ export last_energy
 # from DescDict
 export ODDict
 
-const __VERSION__ = "0.13.0"
+const __VERSION__ = "0.13.1"
 
 """
     __init__()

diff --git a/src/cc/cc.jl b/src/cc/cc.jl
@@ -2087,7 +2087,7 @@ function cc_iterations!(Amps1, Amps2, Amps3, EC::ECInfo, method::ECMethod, dots=
   NormT2::Float64 = 0.0
   NormT3::Float64 = 0.0
   do_sing = (method.exclevel[1] == :full)
-  Eh = OutDict()
+  Eh = OutDict("E"=>0.0, "ESS"=>0.0, "EOS"=>0.0, "EO"=>0.0)
   En1 = 0.0
   Eias = 0.0
   converged = false
@@ -2219,7 +2219,7 @@ function calc_ccsdt(EC::ECInfo, useT3=false, cc3=false)
   NormT2 = 0.0
   NormT3 = 0.0
   R1 = Float64[]
-  Eh = OutDict()
+  Eh = OutDict("E"=>0.0, "ESS"=>0.0, "EOS"=>0.0, "EO"=>0.0)
   t0 = time_ns()
   for it in 1:EC.options.cc.maxit
     t1 = time_ns()

diff --git a/src/cc/ccdriver.jl b/src/cc/ccdriver.jl
@@ -53,6 +53,7 @@ function ccdriver(EC::ECInfo, method; fcidump="", occa="-", occb="-")
   end
 
   if ecmethod.theory == "MP"
+    save_last_amplitudes(EC, ecmethod)
     # do nothing
   elseif ecmethod.theory == "DMRG"
     energies = eval_dmrg_groundstate(EC, energies)
@@ -111,6 +112,27 @@ function dfccdriver(EC::ECInfo, method)
   return energies
 end
 
+function save_last_amplitudes(EC::ECInfo, method::ECMethod)
+  if is_unrestricted(method) || has_prefix(method, "R")
+    if method.exclevel[1] != :none
+      T1a = read_starting_guess4amplitudes(EC, Val(1), :α)
+      T1b = read_starting_guess4amplitudes(EC, Val(1), :β)
+      try2save_singles!(EC, T1a, T1b)
+    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)
+    try2save_doubles!(EC, T2a, T2b, T2ab)
+  else
+    if method.exclevel[1] != :none
+      T1 = read_starting_guess4amplitudes(EC, Val(1))
+      try2save_singles!(EC, T1)
+    end
+    T2 = read_starting_guess4amplitudes(EC, Val(2))
+    try2save_doubles!(EC, T2)
+  end
+end
+
 """
     check_occs(EC::ECInfo, occa, occb)