From 691d8957dc19c22b9b18a17c049eff7cdf014e0d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 26 Nov 2021 12:50:26 +0100 Subject: [PATCH] Changed ci_threshold into save_threshold --- src/cis/cis.irp.f | 2 +- src/cisd/cisd.irp.f | 2 +- src/determinants/EZFIO.cfg | 12 ++++++------ 3 files changed, 8 insertions(+), 8 deletions(-) diff --git a/src/cis/cis.irp.f b/src/cis/cis.irp.f index 5001041e..ab2294ad 100644 --- a/src/cis/cis.irp.f +++ b/src/cis/cis.irp.f @@ -79,6 +79,6 @@ subroutine run call ezfio_set_cis_energy(CI_energy) psi_coef = ci_eigenvectors SOFT_TOUCH psi_coef - call save_wavefunction_truncated(ci_threshold) + call save_wavefunction_truncated(save_threshold) end diff --git a/src/cisd/cisd.irp.f b/src/cisd/cisd.irp.f index 3ad81fef..fca3b10e 100644 --- a/src/cisd/cisd.irp.f +++ b/src/cisd/cisd.irp.f @@ -63,7 +63,7 @@ subroutine run endif psi_coef = ci_eigenvectors SOFT_TOUCH psi_coef - call save_wavefunction_truncated(ci_threshold) + call save_wavefunction_truncated(save_threshold) call ezfio_set_cisd_energy(CI_energy) do i = 1,N_states diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg index 12fe06ac..5e109de8 100644 --- a/src/determinants/EZFIO.cfg +++ b/src/determinants/EZFIO.cfg @@ -48,7 +48,7 @@ default: 1 [threshold_generators] type: Threshold -doc: Thresholds on generators (fraction of the square of the norm) +doc: Thresholds on generators (fraction of the square of the norm) interface: ezfio,provider,ocaml default: 0.999 @@ -80,7 +80,7 @@ type: integer [psi_coef] interface: ezfio doc: Coefficients of the wave function -type: double precision +type: double precision size: (determinants.n_det,determinants.n_states) [psi_det] @@ -92,7 +92,7 @@ size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det) [psi_coef_qp_edit] interface: ezfio doc: Coefficients of the wave function -type: double precision +type: double precision size: (determinants.n_det_qp_edit,determinants.n_states) [psi_det_qp_edit] @@ -126,17 +126,17 @@ default: 1. [thresh_sym] type: Threshold -doc: Thresholds to check if a determinant is connected with HF +doc: Thresholds to check if a determinant is connected with HF interface: ezfio,provider,ocaml default: 1.e-15 [pseudo_sym] type: logical -doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF. +doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF. interface: ezfio,provider,ocaml default: False -[ci_threshold] +[save_threshold] type: Threshold doc: Cut-off to apply to the CI coefficients when the wave function is stored interface: ezfio,provider,ocaml