From 0776f88604250b6249e33066d528d542413b55c2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 15 May 2020 15:26:15 +0200 Subject: [PATCH] Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20 --- src/cipsi/selection.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 551bd54f..a8646627 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -326,7 +326,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d i = psi_bilinear_matrix_rows(l_a) if (nt + exc_degree(i) <= 4) then idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a)) - if (psi_average_norm_contrib_sorted(idx) > 0.d0) then + if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then indices(k) = idx k=k+1 endif @@ -350,7 +350,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d idx = psi_det_sorted_order( & psi_bilinear_matrix_order( & psi_bilinear_matrix_transp_order(l_a))) - if (psi_average_norm_contrib_sorted(idx) > 0.d0) then + if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then indices(k) = idx k=k+1 endif