169 lines
5.5 KiB
Fortran
169 lines
5.5 KiB
Fortran
subroutine run_cipsi
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BEGIN_DOC
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! Selected Full Configuration Interaction with deterministic selection and
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! stochastic PT2.
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END_DOC
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use selection_types
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implicit none
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integer :: i,j,k
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type(pt2_type) :: pt2_data, pt2_data_err
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double precision, allocatable :: zeros(:)
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integer :: to_select
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logical, external :: qp_stop
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double precision :: threshold_generators_save
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double precision :: rss
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double precision, external :: memory_of_double
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PROVIDE H_apply_buffer_allocated
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threshold_generators = 1.d0
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SOFT_TOUCH threshold_generators
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rss = memory_of_double(N_states)*4.d0
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call check_mem(rss,irp_here)
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allocate (zeros(N_states))
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call pt2_alloc(pt2_data, N_states)
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call pt2_alloc(pt2_data_err, N_states)
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double precision :: hf_energy_ref
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logical :: has
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double precision :: relative_error
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relative_error=PT2_relative_error
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zeros = 0.d0
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pt2_data % pt2 = -huge(1.e0)
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pt2_data % rpt2 = -huge(1.e0)
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pt2_data % overlap(:,:) = 0.d0
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pt2_data % variance = huge(1.e0)
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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call diagonalize_CI
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call save_wavefunction
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call ezfio_has_hartree_fock_energy(has)
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if (has) then
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call ezfio_get_hartree_fock_energy(hf_energy_ref)
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else
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hf_energy_ref = ref_bitmask_energy
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endif
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if (N_det > N_det_max) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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if (s2_eig) then
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call make_s2_eigenfunction
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endif
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call diagonalize_CI
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call save_wavefunction
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endif
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double precision :: correlation_energy_ratio
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correlation_energy_ratio = 0.d0
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do while ( &
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(N_det < N_det_max) .and. &
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(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and. &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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)
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write(*,'(A)') '--------------------------------------------------------------------------------'
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to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
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to_select = max(N_states_diag, to_select)
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if (do_pt2) then
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call pt2_dealloc(pt2_data)
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call pt2_dealloc(pt2_data_err)
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call pt2_alloc(pt2_data, N_states)
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call pt2_alloc(pt2_data_err, N_states)
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threshold_generators_save = threshold_generators
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threshold_generators = 1.d0
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SOFT_TOUCH threshold_generators
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call ZMQ_pt2(psi_energy_with_nucl_rep,pt2_data,pt2_data_err,relative_error, 0) ! Stochastic PT2
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threshold_generators = threshold_generators_save
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SOFT_TOUCH threshold_generators
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else
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call pt2_dealloc(pt2_data)
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call pt2_alloc(pt2_data, N_states)
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call ZMQ_selection(to_select, pt2_data)
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endif
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correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / &
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(psi_energy_with_nucl_rep(1) + pt2_data % rpt2(1) - hf_energy_ref)
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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call write_double(6,correlation_energy_ratio, 'Correlation ratio')
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call print_summary(psi_energy_with_nucl_rep, &
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pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
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call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
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call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
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call print_extrapolated_energy()
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call print_mol_properties()
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call write_cipsi_json(pt2_data,pt2_data_err)
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if (qp_stop()) exit
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! Add selected determinants
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call copy_H_apply_buffer_to_wf()
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if (save_wf_after_selection) then
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call save_wavefunction
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endif
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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call diagonalize_CI
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call save_wavefunction
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call save_energy(psi_energy_with_nucl_rep, zeros)
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if (qp_stop()) exit
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enddo
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! If stopped because N_det > N_det_max, do an extra iteration to compute the PT2
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if ((.not.qp_stop()).and. &
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(N_det > N_det_max) .and. &
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(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.&
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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) then
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if (do_pt2) then
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call pt2_dealloc(pt2_data)
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call pt2_dealloc(pt2_data_err)
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call pt2_alloc(pt2_data, N_states)
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call pt2_alloc(pt2_data_err, N_states)
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threshold_generators = 1d0
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SOFT_TOUCH threshold_generators
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call ZMQ_pt2(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, relative_error, 0) ! Stochastic PT2
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SOFT_TOUCH threshold_generators
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endif
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print *, 'N_det = ', N_det
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print *, 'N_cfg = ', N_configuration
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print *, 'N_states = ', N_states
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print*, 'correlation_ratio = ', correlation_energy_ratio
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call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
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call print_summary(psi_energy_with_nucl_rep(1:N_states), &
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pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
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call increment_n_iter(psi_energy_with_nucl_rep, pt2_data)
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call print_extrapolated_energy()
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call print_mol_properties()
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call write_cipsi_json(pt2_data,pt2_data_err)
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endif
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call pt2_dealloc(pt2_data)
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call pt2_dealloc(pt2_data_err)
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end
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