program save_fock_orb double precision, allocatable :: one_body_dm_ao_alpha(:,:) double precision, allocatable :: one_body_dm_ao_beta (:,:) read_wf = .True. touch read_wf print *, 'N_det = ',N_det print *, HF_energy allocate (one_body_dm_ao_alpha(ao_num_align,ao_num), & one_body_dm_ao_beta (ao_num_align,ao_num)) call mo_to_ao_no_overlap(one_body_dm_mo_alpha,mo_tot_num_align, & one_body_dm_ao_alpha,ao_num_align) call mo_to_ao_no_overlap(one_body_dm_mo_beta ,mo_tot_num_align, & one_body_dm_ao_beta ,ao_num_align) do i=1,mo_tot_num do j=1,mo_tot_num if (abs(fock_matrix_mo(i,j)) > 1.d-10) then print *, i,j, fock_matrix_mo(i,j) endif enddo enddo hf_density_matrix_ao_alpha = one_body_dm_ao_alpha hf_density_matrix_ao_beta = one_body_dm_ao_beta touch hf_density_matrix_ao_alpha hf_density_matrix_ao_beta print *, '---' do i=1,mo_tot_num do j=1,mo_tot_num if (abs(fock_matrix_mo(i,j)) > 1.d-10) then print *, i,j, fock_matrix_mo(i,j) endif enddo enddo mo_coef = eigenvectors_fock_matrix_mo mo_label = 'CASSCF' TOUCH mo_coef mo_label print *, HF_energy call save_mos deallocate(one_body_dm_ao_alpha,one_body_dm_ao_beta) end