LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 05:43:47 +01:00
Code Issues Releases Wiki Activity

Fixed broken selection introduced in f3e22a8

Browse Source
This commit is contained in:
Anthony Scemama 2018-09-19 09:40:19 +02:00
parent 52b5283fe6
commit 9a77f8d342
1 changed files with 4 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
plugins/Full_CI_ZMQ/selection.irp.f
View File

@ -332,8 +332,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
i = psi_bilinear_matrix_rows(l_a) i = psi_bilinear_matrix_rows(l_a)
if (nt + exc_degree(i) <= 4) then if (nt + exc_degree(i) <= 4) then
idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a)) idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
! if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle
if (idx > N_det_selectors) cycle
indices(k) = idx indices(k) = idx
k=k+1 k=k+1
endif endif
@ -356,8 +355,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
idx = psi_det_sorted_order( & idx = psi_det_sorted_order( &
psi_bilinear_matrix_order( & psi_bilinear_matrix_order( &
psi_bilinear_matrix_transp_order(l_a))) psi_bilinear_matrix_transp_order(l_a)))
! if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle
if (idx > N_det_selectors) cycle
indices(k) = idx indices(k) = idx
k=k+1 k=k+1
endif endif
@ -374,8 +372,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
call isort(indices,iorder,nmax) call isort(indices,iorder,nmax)
deallocate(iorder) deallocate(iorder)
allocate(preinteresting(0:N_det_selectors), prefullinteresting(0:N_det), & allocate(preinteresting(0:N_det), prefullinteresting(0:N_det), &
interesting(0:N_det_selectors), fullinteresting(0:N_det)) interesting(0:N_det), fullinteresting(0:N_det))
preinteresting(0) = 0 preinteresting(0) = 0
prefullinteresting(0) = 0 prefullinteresting(0) = 0