diff --git a/src/determinants/single_excitations.irp.f b/src/determinants/single_excitations.irp.f index 192681b3..7199ef35 100644 --- a/src/determinants/single_excitations.irp.f +++ b/src/determinants/single_excitations.irp.f @@ -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) ASSERT (kh==khp) !todo: omp kpts + hij = fock_op_cshell_ref_bitmask_kpts(h,p,khp) do ki=1,kpt_num do i=1, mo_num_per_kpt ! @@ -477,7 +478,6 @@ subroutine get_single_excitation_from_fock_kpts(det_1,det_2,ih,ip,spin,phase,hij enddo 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) - hij = fock_op_cshell_ref_bitmask_kpts(h,p,khp) ! holes :: direct terms do i0 = 1, n_occ_ab_hole(1) i = occ_hole(i0,1) - (ki-1)*mo_num_per_kpt