From 5e83a2a853dff6b00f42b3db3df06ddd675b625e Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Fri, 31 Jan 2020 12:00:23 -0600 Subject: [PATCH] fixed bug with Enuc in SCF energy --- src/scf_utils/fock_matrix.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/scf_utils/fock_matrix.irp.f b/src/scf_utils/fock_matrix.irp.f index 0cecd7d4..9c4d54e7 100644 --- a/src/scf_utils/fock_matrix.irp.f +++ b/src/scf_utils/fock_matrix.irp.f @@ -160,7 +160,7 @@ BEGIN_PROVIDER [ double precision, SCF_energy ] integer :: i,j if (is_periodic) then complex*16 :: scf_e_tmp - scf_e_tmp = (0.d0,0.d0) + scf_e_tmp = dcmplx(SCF_energy,0.d0) do j=1,ao_num do i=1,ao_num scf_e_tmp += 0.5d0 * ( &