diff --git a/src/cis/kpts_cis.irp.f b/src/cis/kpts_cis.irp.f index 9bdd0175..cf88fa5f 100644 --- a/src/cis/kpts_cis.irp.f +++ b/src/cis/kpts_cis.irp.f @@ -167,7 +167,7 @@ subroutine H_apply_cis_kpts() integer :: i_generator double precision :: wall_0, wall_1 integer(bit_kind), allocatable :: mask(:,:,:) - integer(bit_kind), allocatable :: mask_kpts(:,:,:) + integer(bit_kind), allocatable :: mask_kpts(:,:,:,:) integer :: kk integer :: ispin, k integer :: iproc @@ -459,7 +459,7 @@ subroutine H_apply_cis_sym_kpts() integer :: i_generator double precision :: wall_0, wall_1 integer(bit_kind), allocatable :: mask(:,:,:) - integer(bit_kind), allocatable :: mask_kpts(:,:,:) + integer(bit_kind), allocatable :: mask_kpts(:,:,:,:) integer :: kk integer :: ispin, k integer :: iproc @@ -487,11 +487,11 @@ subroutine H_apply_cis_sym_kpts() do kk=1,kpt_num do ispin=1,2 do k=1,N_int - mask(k,ispin,d_hole2) = & - iand(generators_bitmask(k,ispin,d_hole2), & + mask_kpts(k,ispin,d_hole2,kk) = & + iand(generators_bitmask_kpts(k,ispin,d_hole2,kk), & psi_det_generators(k,ispin,i_generator) ) - mask(k,ispin,d_part2) = & - iand(generators_bitmask(k,ispin,d_part2), & + mask_kpts(k,ispin,d_part2,kk) = & + iand(generators_bitmask_kpts(k,ispin,d_part2,kk), & not(psi_det_generators(k,ispin,i_generator)) ) ! mask_kpts(k,ispin,d_hole1,kk) = & ! iand(generators_bitmask_kpts(k,ispin,d_hole1,kk), &