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cis kpts fix

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This commit is contained in:
Kevin Gasperich 2020-07-02 12:12:29 -05:00
parent f71086571b
commit 9e0e696e69
1 changed files with 6 additions and 6 deletions
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12
src/cis/kpts_cis.irp.f
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@ -167,7 +167,7 @@ subroutine H_apply_cis_kpts()
integer :: i_generator integer :: i_generator
double precision :: wall_0, wall_1 double precision :: wall_0, wall_1
integer(bit_kind), allocatable :: mask(:,:,:) integer(bit_kind), allocatable :: mask(:,:,:)
integer(bit_kind), allocatable :: mask_kpts(:,:,:) integer(bit_kind), allocatable :: mask_kpts(:,:,:,:)
integer :: kk integer :: kk
integer :: ispin, k integer :: ispin, k
integer :: iproc integer :: iproc
@ -459,7 +459,7 @@ subroutine H_apply_cis_sym_kpts()
integer :: i_generator integer :: i_generator
double precision :: wall_0, wall_1 double precision :: wall_0, wall_1
integer(bit_kind), allocatable :: mask(:,:,:) integer(bit_kind), allocatable :: mask(:,:,:)
integer(bit_kind), allocatable :: mask_kpts(:,:,:) integer(bit_kind), allocatable :: mask_kpts(:,:,:,:)
integer :: kk integer :: kk
integer :: ispin, k integer :: ispin, k
integer :: iproc integer :: iproc
@ -487,11 +487,11 @@ subroutine H_apply_cis_sym_kpts()
do kk=1,kpt_num do kk=1,kpt_num
do ispin=1,2 do ispin=1,2
do k=1,N_int do k=1,N_int
mask(k,ispin,d_hole2) = & mask_kpts(k,ispin,d_hole2,kk) = &
iand(generators_bitmask(k,ispin,d_hole2), & iand(generators_bitmask_kpts(k,ispin,d_hole2,kk), &
psi_det_generators(k,ispin,i_generator) ) psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part2) = & mask_kpts(k,ispin,d_part2,kk) = &
iand(generators_bitmask(k,ispin,d_part2), & iand(generators_bitmask_kpts(k,ispin,d_part2,kk), &
not(psi_det_generators(k,ispin,i_generator)) ) not(psi_det_generators(k,ispin,i_generator)) )
! mask_kpts(k,ispin,d_hole1,kk) = & ! mask_kpts(k,ispin,d_hole1,kk) = &
! iand(generators_bitmask_kpts(k,ispin,d_hole1,kk), & ! iand(generators_bitmask_kpts(k,ispin,d_hole1,kk), &