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fixed bug in hij from fock for singles

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This commit is contained in:
Kevin Gasperich 2020-07-14 18:00:14 -05:00
parent 4d9299ad7c
commit 50bc4b94fc
1 changed files with 1 additions and 1 deletions
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src/determinants/single_excitations.irp.f
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@ -456,6 +456,7 @@ subroutine get_single_excitation_from_fock_kpts(det_1,det_2,ih,ip,spin,phase,hij
call get_kpt_idx_mo(ih,kh,h) call get_kpt_idx_mo(ih,kh,h)
ASSERT (kh==khp) ASSERT (kh==khp)
!todo: omp kpts !todo: omp kpts
hij = fock_op_cshell_ref_bitmask_kpts(h,p,khp)
do ki=1,kpt_num do ki=1,kpt_num
do i=1, mo_num_per_kpt do i=1, mo_num_per_kpt
!<hi|pi> !<hi|pi>
@ -477,7 +478,6 @@ subroutine get_single_excitation_from_fock_kpts(det_1,det_2,ih,ip,spin,phase,hij
enddo enddo
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int) call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int) call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
hij = fock_op_cshell_ref_bitmask_kpts(h,p,khp)
! holes :: direct terms ! holes :: direct terms
do i0 = 1, n_occ_ab_hole(1) do i0 = 1, n_occ_ab_hole(1)
i = occ_hole(i0,1) - (ki-1)*mo_num_per_kpt i = occ_hole(i0,1) - (ki-1)*mo_num_per_kpt