subroutine run_cipsi BEGIN_DOC ! Selected Full Configuration Interaction with deterministic selection and ! stochastic PT2. END_DOC use selection_types implicit none integer :: i,j,k,ndet type(pt2_type) :: pt2_data, pt2_data_err double precision, allocatable :: zeros(:) integer :: to_select logical, external :: qp_stop double precision :: threshold_generators_save double precision :: rss double precision, external :: memory_of_double double precision :: correlation_energy_ratio,E_denom,E_tc,norm PROVIDE H_apply_buffer_allocated distributed_davidson print*,'Diagonal elements of the Fock matrix ' do i = 1, mo_num write(*,*)i,Fock_matrix_tc_mo_tot(i,i) enddo N_iter = 1 threshold_generators = 1.d0 SOFT_TOUCH threshold_generators rss = memory_of_double(N_states)*4.d0 call check_mem(rss,irp_here) allocate (zeros(N_states)) call pt2_alloc(pt2_data, N_states) call pt2_alloc(pt2_data_err, N_states) double precision :: hf_energy_ref logical :: has, print_pt2 double precision :: relative_error relative_error=PT2_relative_error zeros = 0.d0 pt2_data % pt2 = -huge(1.e0) pt2_data % rpt2 = -huge(1.e0) pt2_data % overlap(:,:) = 0.d0 pt2_data % variance = huge(1.e0) if (s2_eig) then call make_s2_eigenfunction endif print_pt2 = .False. call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) call ezfio_has_hartree_fock_energy(has) if (has) then call ezfio_get_hartree_fock_energy(hf_energy_ref) else hf_energy_ref = ref_bitmask_energy endif if (N_det > N_det_max) then psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det) psi_coef(1:N_det,1:N_states) = psi_coef_sorted_gen(1:N_det,1:N_states) N_det = N_det_max soft_touch N_det psi_det psi_coef if (s2_eig) then call make_s2_eigenfunction endif print_pt2 = .False. call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) ! call routine_save_right endif correlation_energy_ratio = 0.d0 print_pt2 = .True. do while ( & (N_det < N_det_max) .and. & (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) & ) write(*,'(A)') '--------------------------------------------------------------------------------' to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor) to_select = max(N_states_diag, to_select) E_denom = E_tc ! TC Energy of the current wave function if (do_pt2) then call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data_err) call pt2_alloc(pt2_data, N_states) call pt2_alloc(pt2_data_err, N_states) threshold_generators_save = threshold_generators threshold_generators = 1.d0 SOFT_TOUCH threshold_generators call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection threshold_generators = threshold_generators_save SOFT_TOUCH threshold_generators else call pt2_dealloc(pt2_data) call pt2_alloc(pt2_data, N_states) call ZMQ_selection(to_select, pt2_data) endif N_iter += 1 if (qp_stop()) exit ! Add selected determinants call copy_H_apply_buffer_to_wf() if (save_wf_after_selection) then call save_wavefunction endif PROVIDE psi_coef PROVIDE psi_det PROVIDE psi_det_sorted_tc call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) if (qp_stop()) exit enddo call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data_err) call pt2_alloc(pt2_data, N_states) call pt2_alloc(pt2_data_err, N_states) call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) end