77 lines
1.5 KiB
Fortran
77 lines
1.5 KiB
Fortran
program save_bitcpsileft_for_qmcchem
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integer :: iunit
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logical :: exists
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double precision :: e_ref
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print *, ' '
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print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~'
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print *, ' call save_for_qmcchem before '
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print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~'
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print *, ' '
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call write_lr_spindeterminants()
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e_ref = 0.d0
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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(.not.exists) then
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call ezfio_has_fci_energy(exists)
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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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if(exists) then
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call ezfio_get_tc_scf_bitc_energy(e_ref)
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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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else
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call ezfio_get_fci_energy(e_ref)
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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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close(iunit)
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end
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! --
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subroutine write_lr_spindeterminants()
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use bitmasks
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implicit none
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integer :: k, l
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double precision, allocatable :: buffer(:,:)
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PROVIDE psi_bitcleft_bilinear_matrix_values
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allocate(buffer(N_det,N_states))
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do l = 1, N_states
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do k = 1, N_det
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buffer(k,l) = psi_bitcleft_bilinear_matrix_values(k,l)
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_left_coef_matrix_values(buffer)
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deallocate(buffer)
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end subroutine write_lr_spindeterminants
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! ---
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