From 0618372b29284e16aeb3dd0cfc9b62377571a03d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 12 Mar 2024 17:38:30 +0100 Subject: [PATCH] Commented out select_singles in TC --- plugins/local/cipsi_tc_bi_ortho/selection.irp.f | 8 ++++---- src/.gitignore | 1 + 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/plugins/local/cipsi_tc_bi_ortho/selection.irp.f b/plugins/local/cipsi_tc_bi_ortho/selection.irp.f index 9b8cc81e..b1c02102 100644 --- a/plugins/local/cipsi_tc_bi_ortho/selection.irp.f +++ b/plugins/local/cipsi_tc_bi_ortho/selection.irp.f @@ -88,10 +88,10 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset) particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) ) particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) ) enddo - if ((subset == 1).and.(sum(hole_mask(:,2)) == 0_bit_kind)) then - ! No beta electron to excite - call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b) - endif +! if ((subset == 1).and.(sum(hole_mask(:,2)) == 0_bit_kind)) then +! ! No beta electron to excite +! call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b) +! endif call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b,subset,csubset) deallocate(fock_diag_tmp) end subroutine diff --git a/src/.gitignore b/src/.gitignore index 6353c21a..abc6a4c0 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -1,5 +1,6 @@ * !README.rst +!NEED !*/ */* !*/*.*