2019-07-23 15:12:25 +02:00
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program save_for_qmc
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integer :: iunit
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logical :: exists
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double precision :: e_ref
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! Determinants
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read_wf = .True.
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TOUCH read_wf
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print *, "N_det = ", N_det
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call write_spindeterminants
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! Reference Energy
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if (do_pseudo) then
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call write_pseudopotential
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endif
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call system( &
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'mkdir -p '//trim(ezfio_filename)//'/simulation ;' // &
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'cp '//trim(ezfio_filename)//'/.version '//trim(ezfio_filename)//'/simulation/.version ; ' // &
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'mkdir -p '//trim(ezfio_filename)//'/properties ;' // &
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'cp '//trim(ezfio_filename)//'/.version '//trim(ezfio_filename)//'/properties/.version ; ' // &
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'echo T > '//trim(ezfio_filename)//'/properties/e_loc' &
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)
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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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call ezfio_has_fci_energy_pt2(exists)
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if (exists) then
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call ezfio_get_fci_energy_pt2(e_ref)
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else
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call ezfio_has_fci_energy(exists)
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if (exists) then
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call ezfio_get_fci_energy(e_ref)
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else
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call ezfio_has_hartree_fock_energy(exists)
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if (exists) then
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call ezfio_get_hartree_fock_energy(e_ref)
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else
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e_ref = 0.d0
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endif
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endif
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endif
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write(iunit,*) e_ref
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close(iunit)
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2023-03-09 10:50:44 +01:00
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call export_trexio
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2019-07-23 15:12:25 +02:00
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end
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2023-03-09 10:50:44 +01:00
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