From 43e9b8c6872e7fb2f77ec2609fb62d9057783f13 Mon Sep 17 00:00:00 2001 From: AbdAmmar Date: Thu, 22 Dec 2022 17:53:31 +0100 Subject: [PATCH] modif in save for TC qmccchem --- .../save_bitcpsileft_for_qmcchem.irp.f | 35 +++++++++++++------ 1 file changed, 25 insertions(+), 10 deletions(-) diff --git a/src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f b/src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f index 60201f5f..eb812401 100644 --- a/src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f +++ b/src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f @@ -14,21 +14,36 @@ program save_bitcpsileft_for_qmcchem e_ref = 0.d0 iunit = 13 - open(unit=iunit,file=trim(ezfio_filename)//'/simulation/e_ref',action='write') - call ezfio_has_fci_energy_pt2(exists) - - if(.not.exists) then - call ezfio_has_fci_energy(exists) + open(unit=iunit, file=trim(ezfio_filename)//'/simulation/e_ref', action='write') + call ezfio_has_fci_energy_pt2(exists) if(.not.exists) then - call ezfio_has_tc_scf_bitc_energy(exists) - if(exists) then - call ezfio_get_tc_scf_bitc_energy(e_ref) + + call ezfio_has_fci_energy(exists) + if(.not.exists) then + + call ezfio_has_cisd_energy(exists) + if(.not.exists) then + + call ezfio_has_tc_scf_bitc_energy(exists) + if(exists) then + call ezfio_get_tc_scf_bitc_energy(e_ref) + endif + + else + call ezfio_get_cisd_energy(e_ref) + endif + + else + call ezfio_get_fci_energy(e_ref) endif + + else + call ezfio_get_fci_energy_pt2(e_ref) endif - endif - write(iunit,*) e_ref + write(iunit,*) e_ref + close(iunit) end