From 83ff5065b9cb16648819170dd0304c7189d03d2f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 15 Nov 2016 17:40:14 +0100 Subject: [PATCH] Corrected bug in CAS_SD --- plugins/CAS_SD_ZMQ/selection.irp.f | 5 ----- plugins/Selectors_CASSD/selectors.irp.f | 6 +++--- 2 files changed, 3 insertions(+), 8 deletions(-) diff --git a/plugins/CAS_SD_ZMQ/selection.irp.f b/plugins/CAS_SD_ZMQ/selection.irp.f index 39131520..f90ee488 100644 --- a/plugins/CAS_SD_ZMQ/selection.irp.f +++ b/plugins/CAS_SD_ZMQ/selection.irp.f @@ -202,11 +202,6 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0, if(vect(1, p1) == 0d0) cycle call apply_particle(mask, sp, p1, det, ok, N_int) -logical, external :: is_in_wavefunction -if (is_in_wavefunction(det,N_int)) then - cycle -endif - Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) max_e_pert = 0d0 diff --git a/plugins/Selectors_CASSD/selectors.irp.f b/plugins/Selectors_CASSD/selectors.irp.f index 9263b706..ab36527d 100644 --- a/plugins/Selectors_CASSD/selectors.irp.f +++ b/plugins/Selectors_CASSD/selectors.irp.f @@ -42,9 +42,9 @@ END_PROVIDER good = .True. do k=1,N_int good = good .and. ( & - iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == & + iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == & iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( & - iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == & + iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == & iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) ) enddo if (good) then @@ -57,7 +57,7 @@ END_PROVIDER psi_selectors(k,1,m) = psi_det_sorted(k,1,i) psi_selectors(k,2,m) = psi_det_sorted(k,2,i) enddo - psi_selectors_coef(m,:) = psi_coef_sorted(m,:) + psi_selectors_coef(m,:) = psi_coef_sorted(i,:) endif enddo if (N_det /= m) then