program truncate read_wf = .True. SOFT_TOUCH read_wf call run end subroutine run use bitmasks implicit none integer :: i,j,k, kk, nab, m, l double precision :: norm, E, hij, num, ci, cj integer, allocatable :: iorder(:) double precision , allocatable :: norm_sort(:) double precision :: e_0(N_states) PROVIDE mo_bielec_integrals_in_map H_apply_buffer_allocated nab = n_det_alpha_unique+n_det_beta_unique allocate ( norm_sort(0:nab), iorder(0:nab) ) integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:) double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:) double precision, allocatable :: u_0(:,:), v_0(:,:) allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det)) allocate(u_0(N_det,N_states),v_0(N_det,N_states)) norm_sort(0) = 0.d0 iorder(0) = 0 do i=1,n_det_alpha_unique norm_sort(i) = det_alpha_norm(i) iorder(i) = i enddo do i=1,n_det_beta_unique norm_sort(i+n_det_alpha_unique) = det_beta_norm(i) iorder(i+n_det_alpha_unique) = -i enddo call dsort(norm_sort(1),iorder(1),nab) PROVIDE psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns PROVIDE nuclear_repulsion print *, '' do j=0,nab i = iorder(j) if (i<0) then !$OMP PARALLEL DO PRIVATE(k) do k=1,n_det if (psi_bilinear_matrix_columns(k) == -i) then do l=1,N_states psi_bilinear_matrix_values(k,l) = 0.d0 enddo endif enddo !$OMP END PARALLEL DO else !$OMP PARALLEL DO PRIVATE(k) do k=1,n_det if (psi_bilinear_matrix_rows(k) == i) then do l=1,N_states psi_bilinear_matrix_values(k,l) = 0.d0 enddo endif enddo !$OMP END PARALLEL DO endif if (ci_threshold > norm_sort(j)) then cycle endif u_0(1:N_det,1:N_states) = psi_bilinear_matrix_values(1:N_det,1:N_states) v_0(1:N_det,1:N_states) = 0.d0 u_t(1:N_states,1:N_det) = 0.d0 v_t(1:N_states,1:N_det) = 0.d0 s_t(1:N_states,1:N_det) = 0.d0 call dtranspose( & u_0, & size(u_0, 1), & u_t, & size(u_t, 1), & N_det, N_states) print *, 'Computing H|Psi> ...' call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_states,N_det,1,N_det,0,1) print *, 'Done' call dtranspose( & v_t, & size(v_t, 1), & v_0, & size(v_0, 1), & N_states, N_det) double precision, external :: u_dot_u, u_dot_v do i=1,N_states e_0(i) = u_dot_v(u_0(1,i),v_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det) print *, 'E = ', e_0(i) + nuclear_repulsion enddo m = 0 do k=1,n_det if (sum(psi_bilinear_matrix_values(k,1:N_states)) /= 0.d0) then m = m+1 endif enddo do k=1,N_states E = E_0(k) + nuclear_repulsion enddo print *, 'Number of determinants:', m exit enddo call wf_of_psi_bilinear_matrix(.True.) call save_wavefunction deallocate (iorder, norm_sort) end