From a2b662d7956faec4cf2721fabd2c930198988b11 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Mon, 24 Feb 2020 14:54:48 -0600 Subject: [PATCH] i_h_j_single_spin_complex --- src/determinants/slater_rules.irp.f | 9 ++------- 1 file changed, 2 insertions(+), 7 deletions(-) diff --git a/src/determinants/slater_rules.irp.f b/src/determinants/slater_rules.irp.f index 3d274179..246fb061 100644 --- a/src/determinants/slater_rules.irp.f +++ b/src/determinants/slater_rules.irp.f @@ -2761,11 +2761,6 @@ end subroutine i_H_j_single_spin_complex(key_i,key_j,Nint,spin,hij) - !todo: modify/implement for complex - if (is_complex) then - print*,irp_here,' not implemented for complex' - stop -1 - endif use bitmasks implicit none BEGIN_DOC @@ -2774,12 +2769,12 @@ subroutine i_H_j_single_spin_complex(key_i,key_j,Nint,spin,hij) END_DOC integer, intent(in) :: Nint, spin integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2) - double precision, intent(out) :: hij + complex*16, intent(out) :: hij integer :: exc(0:2,2) double precision :: phase - PROVIDE big_array_exchange_integrals mo_two_e_integrals_in_map + PROVIDE big_array_exchange_integrals_complex mo_two_e_integrals_in_map call get_single_excitation_spin(key_i(1,spin),key_j(1,spin),exc,phase,Nint) call get_single_excitation_from_fock(key_i,key_j,exc(1,1),exc(1,2),spin,phase,hij)