From 4fd5c4b75b25160a5a0793f32c582b0fd4c22d43 Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 26 Apr 2019 17:32:52 +0200 Subject: [PATCH] added check_sym --- src/cis/cis.irp.f | 6 +++++- src/cis/h_apply.irp.f | 5 +++++ 2 files changed, 10 insertions(+), 1 deletion(-) diff --git a/src/cis/cis.irp.f b/src/cis/cis.irp.f index 48f0b9e5..816253c5 100644 --- a/src/cis/cis.irp.f +++ b/src/cis/cis.irp.f @@ -57,7 +57,11 @@ subroutine run implicit none integer :: i - call H_apply_cis + if(pseudo_sym)then + call H_apply_cis_sym + else + call H_apply_cis + endif print *, 'N_det = ', N_det print*,'******************************' print *, 'Energies of the states:' diff --git a/src/cis/h_apply.irp.f b/src/cis/h_apply.irp.f index 2505123d..95aa52e4 100644 --- a/src/cis/h_apply.irp.f +++ b/src/cis/h_apply.irp.f @@ -5,5 +5,10 @@ BEGIN_SHELL [ /usr/bin/env python2 ] from generate_h_apply import H_apply H = H_apply("cis",do_double_exc=False) print H + +H = H_apply("cis_sym",do_double_exc=False) +H.filter_only_connected_to_hf() +print H + END_SHELL