subroutine pt2_tc_bi_ortho use selection_types implicit none BEGIN_DOC ! Selected Full Configuration Interaction with Stochastic selection and PT2. END_DOC integer :: i,j,k,ndet double precision, allocatable :: zeros(:) integer :: to_select type(pt2_type) :: pt2_data, pt2_data_err logical, external :: qp_stop logical :: print_pt2 double precision :: rss double precision, external :: memory_of_double double precision :: correlation_energy_ratio,E_denom,E_tc,norm double precision, allocatable :: ept2(:), pt1(:),extrap_energy(:) PROVIDE H_apply_buffer_allocated distributed_davidson mo_two_e_integrals_in_map 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 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 routine_save_right if (N_det > N_det_max) then psi_det(1:N_int,1:2,1:N_det) = psi_det_sorted_tc_gen(1:N_int,1:2,1:N_det) psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_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) endif allocate(ept2(1000),pt1(1000),extrap_energy(100)) correlation_energy_ratio = 0.d0 ! thresh_it_dav = 5.d-5 ! soft_touch thresh_it_dav print_pt2 = .True. 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 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_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection N_iter += 1 call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2) end