From 8059bf27458185f9d150b65c5ad8ed57e500cdef Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 19 Jan 2021 18:28:00 +0100 Subject: [PATCH] Added save_wf_after_selection keyword --- src/cipsi/EZFIO.cfg | 6 ++++++ src/cipsi/cipsi.irp.f | 5 ++++- 2 files changed, 10 insertions(+), 1 deletion(-) diff --git a/src/cipsi/EZFIO.cfg b/src/cipsi/EZFIO.cfg index 7d3a5fde..3fdf74d2 100644 --- a/src/cipsi/EZFIO.cfg +++ b/src/cipsi/EZFIO.cfg @@ -4,6 +4,12 @@ doc: If true, computes the one- and two-body rdms with perturbation theory interface: ezfio,provider,ocaml 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] type: integer doc: Maximum number of allowed open shells. Using -1 selects all determinants diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index 112ebb56..6e715531 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -114,7 +114,10 @@ subroutine run_cipsi ! Add selected determinants 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_det