From 14c6eaeb7467938123ecd302ad65657205e417db Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Mon, 6 Jul 2020 16:10:44 -0500 Subject: [PATCH] fix kpt range and remove printing in cisd --- src/cisd/kpts_cisd.irp.f | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/cisd/kpts_cisd.irp.f b/src/cisd/kpts_cisd.irp.f index b862e67c..8e37956f 100644 --- a/src/cisd/kpts_cisd.irp.f +++ b/src/cisd/kpts_cisd.irp.f @@ -587,17 +587,17 @@ subroutine H_apply_cisd_kpts() enddo if(.True.)then do kh1=1,kpt_num - do kh2=1,kh1 + do kh2=1,kpt_num do kp1=1,kpt_num kp2=kconserv(kh1,kh2,kp1) - print*,'kh1h2p1p1',kh1,kh2,kp1,kp2 - print*,'size_before: ',h_apply_buffer(iproc)%n_det + !print*,'kh1h2p1p1',kh1,kh2,kp1,kp2 + !print*,'size_before: ',h_apply_buffer(iproc)%n_det call H_apply_cisd_kpts_diexc(psi_det_generators(1,1,i_generator), & psi_det_generators(1,1,1), & mask_kpts(1,1,d_hole1,kh1), mask_kpts(1,1,d_part1,kp1), & mask_kpts(1,1,d_hole2,kh2), mask_kpts(1,1,d_part2,kp2), & fock_diag_tmp, i_generator, iproc ) - print*,'size_after: ',h_apply_buffer(iproc)%n_det + !print*,'size_after: ',h_apply_buffer(iproc)%n_det enddo enddo enddo