program cisd implicit none integer :: i,k double precision, allocatable :: eigvalues(:),eigvectors(:,:) PROVIDE ref_bitmask_energy H_apply_buffer_allocated mo_bielec_integrals_in_map double precision :: pt2(10), norm_pert(10), H_pert_diag double precision,allocatable :: H_jj(:) double precision :: diag_h_mat_elem integer,allocatable :: iorder(:) ! N_states = 3 ! touch N_states call H_apply_cisd allocate(eigvalues(n_states),eigvectors(n_det,n_states)) print *, 'N_det = ', N_det print *, 'N_states = ', N_states psi_coef = - 1.d-4 allocate(H_jj(n_det),iorder(n_det)) do i = 1, N_det H_jj(i) = diag_h_mat_elem(psi_det(1,1,i),N_int) iorder(i) = i enddo call dsort(H_jj,iorder,n_det) do k=1,N_states psi_coef(iorder(k),k) = 1.d0 enddo call davidson_diag(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int,output_CISD) do i = 1, N_states print*,'eigvalues(i) = ',eigvalues(i) enddo print *, '---' print *, 'HF:', HF_energy print *, '---' do i = 1,1 print *, 'energy(i) = ',eigvalues(i) + nuclear_repulsion print *, 'E_corr = ',eigvalues(i) - ref_bitmask_energy enddo call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int,output_CISD) do i = 1, N_states print*,'eigvalues(i) = ',eigvalues(i) enddo deallocate(eigvalues,eigvectors) end