From 9a77f8d342dd74deeed6875a9096d82a355e78e2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 19 Sep 2018 09:40:19 +0200 Subject: [PATCH] Fixed broken selection introduced in f3e22a8 --- plugins/Full_CI_ZMQ/selection.irp.f | 10 ++++------ 1 file changed, 4 insertions(+), 6 deletions(-) diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 43ada9a0..32fbbdec 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -332,8 +332,7 @@ 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) < 1.d-12) cycle - if (idx > N_det_selectors) cycle + if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle indices(k) = idx k=k+1 endif @@ -356,8 +355,7 @@ 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) < 1.d-12) cycle - if (idx > N_det_selectors) cycle + if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle indices(k) = idx k=k+1 endif @@ -374,8 +372,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d call isort(indices,iorder,nmax) deallocate(iorder) - allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), & - interesting(0:N_det_selectors), fullinteresting(0:N_det)) + allocate(preinteresting(0:N_det), prefullinteresting(0:N_det), & + interesting(0:N_det), fullinteresting(0:N_det)) preinteresting(0) = 0 prefullinteresting(0) = 0