diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 35ffa402..a3703a62 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -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)