From 50bc1b0d3c349843451223830e5a0f74fb21d44a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 11 Nov 2020 01:27:33 +0100 Subject: [PATCH] Set zeros in CIS wave functions --- src/cis/cis.irp.f | 2 +- src/determinants/determinants.irp.f | 4 +++- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/src/cis/cis.irp.f b/src/cis/cis.irp.f index 816253c5..acec29c2 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 + call save_wavefunction_truncated(1.d-12) end diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f index 71ee3d89..5806634f 100644 --- a/src/determinants/determinants.irp.f +++ b/src/determinants/determinants.irp.f @@ -459,10 +459,12 @@ subroutine save_wavefunction_truncated(thr) ! Save the wave function into the |EZFIO| file END_DOC integer :: N_det_save,i + call nullify_small_elements(N_det,N_states,psi_coef,size(psi_coef,1),thr) + TOUCH psi_coef N_det_save = N_det do i=1,N_det if (psi_average_norm_contrib_sorted(i) < thr) then - N_det_save = i + N_det_save = i-1 exit endif enddo