mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 19:43:32 +01:00
modif in save for TC qmccchem
This commit is contained in:
parent
2684061402
commit
43e9b8c687
@ -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
|
||||
|
Loading…
Reference in New Issue
Block a user