From 1d53e6fda2f7667ec83219df5febb6b5249f96ae Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Tue, 28 Sep 2021 11:53:34 +0200 Subject: [PATCH] added the possibility to introduce a threshold for saving the wave function in cis.irp.f --- src/cis/cis.irp.f | 2 +- src/determinants/EZFIO.cfg | 6 ++++++ 2 files changed, 7 insertions(+), 1 deletion(-) diff --git a/src/cis/cis.irp.f b/src/cis/cis.irp.f index acec29c2..c4100105 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(1.d-12) + call save_wavefunction_truncated(threshold_save_wf) end diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg index 662c6fbb..1e85693b 100644 --- a/src/determinants/EZFIO.cfg +++ b/src/determinants/EZFIO.cfg @@ -136,3 +136,9 @@ doc: If |true|, discard any Slater determinants with an interaction smaller than interface: ezfio,provider,ocaml default: False + +[threshold_save_wf] +type: Threshold +doc: Threshold on the coefficients of the wave function when saving it into the ezfio +interface: ezfio,provider,ocaml +default: 1.e-14