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modif in save for TC qmccchem

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This commit is contained in:
AbdAmmar 2022-12-22 17:53:31 +01:00
parent 2684061402
commit 43e9b8c687
1 changed files with 25 additions and 10 deletions
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21
src/tc_bi_ortho/save_bitcpsileft_for_qmcchem.irp.f
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@ -14,21 +14,36 @@ program save_bitcpsileft_for_qmcchem
e_ref = 0.d0 e_ref = 0.d0
iunit = 13 iunit = 13
open(unit=iunit,file=trim(ezfio_filename)//'/simulation/e_ref',action='write') open(unit=iunit, file=trim(ezfio_filename)//'/simulation/e_ref', action='write')
call ezfio_has_fci_energy_pt2(exists) call ezfio_has_fci_energy_pt2(exists)
if(.not.exists) then if(.not.exists) then
call ezfio_has_fci_energy(exists) call ezfio_has_fci_energy(exists)
if(.not.exists) then if(.not.exists) then
call ezfio_has_cisd_energy(exists)
if(.not.exists) then
call ezfio_has_tc_scf_bitc_energy(exists) call ezfio_has_tc_scf_bitc_energy(exists)
if(exists) then if(exists) then
call ezfio_get_tc_scf_bitc_energy(e_ref) call ezfio_get_tc_scf_bitc_energy(e_ref)
endif endif
else
call ezfio_get_cisd_energy(e_ref)
endif endif
else
call ezfio_get_fci_energy(e_ref)
endif endif
else
call ezfio_get_fci_energy_pt2(e_ref)
endif
write(iunit,*) e_ref write(iunit,*) e_ref
close(iunit) close(iunit)
end end