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137 lines
3.9 KiB
Fortran
137 lines
3.9 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,ndet
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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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double precision :: correlation_energy_ratio,E_denom,E_tc,norm
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PROVIDE H_apply_buffer_allocated distributed_davidson
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print*,'Diagonal elements of the Fock matrix '
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do i = 1, mo_num
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write(*,*)i,Fock_matrix_tc_mo_tot(i,i)
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enddo
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N_iter = 1
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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, print_pt2
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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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print_pt2 = .False.
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call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
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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(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
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psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
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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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print_pt2 = .False.
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call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
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! call routine_save_right
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endif
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correlation_energy_ratio = 0.d0
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print_pt2 = .True.
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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) &
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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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E_denom = E_tc ! TC Energy of the current wave function
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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(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
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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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N_iter += 1
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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_tc
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call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
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if (qp_stop()) exit
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enddo
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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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call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
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call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
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end
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