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conditional in selection for mo_num_per_kpt

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Kevin Gasperich 2020-06-23 16:44:20 -05:00
parent 008fc4be2b
commit 9242555008
1 changed files with 3 additions and 1 deletions
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src/cipsi/selection.irp.f
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@ -520,7 +520,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
h1 = hole_list(i1,s1)
!todo: kpts
kh1 = (h1-1)/mo_num_per_kpt + 1
if (is_complex) then
kh1 = (h1-1)/mo_num_per_kpt + 1
endif
! pmask is i_generator det with bit at h1 set to zero
call apply_hole(psi_det_generators(1,1,i_generator), s1,h1, pmask, ok, N_int)