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modif in save for TC qmccchem
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2684061402
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@ -15,20 +15,35 @@ program save_bitcpsileft_for_qmcchem
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e_ref = 0.d0
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e_ref = 0.d0
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iunit = 13
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iunit = 13
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open(unit=iunit, file=trim(ezfio_filename)//'/simulation/e_ref', action='write')
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open(unit=iunit, file=trim(ezfio_filename)//'/simulation/e_ref', action='write')
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call ezfio_has_fci_energy_pt2(exists)
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call ezfio_has_fci_energy_pt2(exists)
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if(.not.exists) then
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if(.not.exists) then
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call ezfio_has_fci_energy(exists)
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call ezfio_has_fci_energy(exists)
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if(.not.exists) then
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if(.not.exists) then
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call ezfio_has_cisd_energy(exists)
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if(.not.exists) then
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call ezfio_has_tc_scf_bitc_energy(exists)
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call ezfio_has_tc_scf_bitc_energy(exists)
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if(exists) then
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if(exists) then
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call ezfio_get_tc_scf_bitc_energy(e_ref)
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call ezfio_get_tc_scf_bitc_energy(e_ref)
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endif
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endif
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else
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call ezfio_get_cisd_energy(e_ref)
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endif
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endif
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else
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call ezfio_get_fci_energy(e_ref)
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endif
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endif
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else
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call ezfio_get_fci_energy_pt2(e_ref)
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endif
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write(iunit,*) e_ref
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write(iunit,*) e_ref
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close(iunit)
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close(iunit)
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end
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end
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