LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-13 16:15:18 +02:00
Code Releases Activity

fix kpt range and remove printing in cisd

Browse Source
This commit is contained in:
Kevin Gasperich 2020-07-06 16:10:44 -05:00
parent 2e2c403b16
commit 14c6eaeb74
1 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/cisd/kpts_cisd.irp.f
View File

@ -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