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Added save_wf_after_selection keyword

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This commit is contained in:
Anthony Scemama 2021-01-19 18:28:00 +01:00
parent 8953f052b4
commit 8059bf2745
2 changed files with 10 additions and 1 deletions
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6
src/cipsi/EZFIO.cfg
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@ -4,6 +4,12 @@ doc: If true, computes the one- and two-body rdms with perturbation theory
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: False default: False
[save_wf_after_selection]
type: logical
doc: If true, saves the wave function after the selection, before the diagonalization
interface: ezfio,provider,ocaml
default: False
[seniority_max] [seniority_max]
type: integer type: integer
doc: Maximum number of allowed open shells. Using -1 selects all determinants doc: Maximum number of allowed open shells. Using -1 selects all determinants

5
src/cipsi/cipsi.irp.f
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@ -114,7 +114,10 @@ subroutine run_cipsi
! Add selected determinants ! Add selected determinants
call copy_H_apply_buffer_to_wf() call copy_H_apply_buffer_to_wf()
! call save_wavefunction
if (save_wf_after_selection) then
call save_wavefunction
endif
PROVIDE psi_coef PROVIDE psi_coef
PROVIDE psi_det PROVIDE psi_det