====== FOBOCI ====== Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Perturbation `_ * `Selectors_no_sorted `_ * `Hartree_Fock `_ * `Davidson `_ * `CISD `_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `all_1h2p `_ Undocumented `all_1h_1p_routine `_ Undocumented `all_2h2p `_ Undocumented `all_2p `_ Undocumented `all_but_1h_1p_routine `_ Undocumented `all_single `_ Undocumented `all_single_for_1h `_ Undocumented `all_single_for_1p `_ Undocumented `all_single_no_1h_or_1p `_ Undocumented `all_single_no_1h_or_1p_or_2p `_ Undocumented `all_single_split `_ Undocumented `all_single_split_for_1h `_ Undocumented `all_single_split_for_1p `_ Undocumented `check_symetry `_ Undocumented `check_symetry_1h1p `_ Undocumented `collect_1h1p `_ Collect all the couple holes/particles of the important LMCT hole_particle(i,1) = ith hole hole_particle(i,2) = ith particle n_couples is the number of important excitations `collect_lmct `_ Collect all the couple holes/particles of the important LMCT hole_particle(i,1) = ith hole hole_particle(i,2) = ith particle n_couples is the number of important excitations `collect_lmct_mlct `_ Collect all the couple holes/particles of the important LMCT hole_particle(i,1) = ith hole hole_particle(i,2) = ith particle n_couples is the number of important excitations `collect_mlct `_ Collect all the couple holes/particles of the important LMCT hole_particle(i,1) = ith hole hole_particle(i,2) = ith particle n_couples is the number of important excitations `corr_energy_1h1p_spin_flip_per_orb `_ Undocumented `corr_energy_1h2p_per_orb_aa `_ Undocumented `corr_energy_1h2p_per_orb_ab `_ Undocumented `corr_energy_1h2p_per_orb_bb `_ Undocumented `corr_energy_1h2p_two_orb `_ Undocumented `corr_energy_2h1p_ab_bb_per_2_orb `_ Undocumented `corr_energy_2h1p_for_1h1p_a `_ Undocumented `corr_energy_2h1p_for_1h1p_b `_ Undocumented `corr_energy_2h1p_for_1h1p_double `_ Undocumented `corr_energy_2h1p_per_orb_aa `_ Undocumented `corr_energy_2h1p_per_orb_ab `_ Undocumented `corr_energy_2h1p_per_orb_bb `_ Undocumented `corr_energy_2h2p_ab_2_orb `_ Undocumented `corr_energy_2h2p_bb_2_orb `_ Undocumented `corr_energy_2h2p_for_1h1p_a `_ Undocumented `corr_energy_2h2p_for_1h1p_b `_ Undocumented `corr_energy_2h2p_for_1h1p_double `_ Undocumented `corr_energy_2h2p_per_orb_aa `_ Undocumented `corr_energy_2h2p_per_orb_ab `_ Undocumented `corr_energy_2h2p_per_orb_bb `_ Undocumented `create_restart_1h_1p `_ Undocumented `create_restart_and_1h `_ Undocumented `create_restart_and_1p `_ Undocumented `density_matrix_1h1p `_ CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not) .br dets_in : bitmasks corresponding to determinants .br u_in : guess coefficients on the various states. Overwritten on exit .br dim_in : leftmost dimension of u_in .br sze : Number of determinants .br N_st : Number of eigenstates .br Initial guess vectors are not necessarily orthonormal `diag_dressed_2h2p_hamiltonian_and_update_psi_det `_ Undocumented `diag_dressed_matrix_and_set_to_psi_det `_ Undocumented `diag_inactive_virt_and_update_mos `_ Undocumented `diag_inactive_virt_new_and_update_mos `_ Undocumented `do_all_2p `_ if true, you do all 2p type excitation on the LMCT `do_it_perturbative `_ if true, when a given 1h or 1p determinant is not selected because of its perturbation estimate, then if its coefficient is lower than threshold_perturbative, it is acounted in the FOBOCI differential density matrices `dress_diag_elem_1h2p `_ Undocumented `dress_diag_elem_2h1p `_ Undocumented `dress_diag_elem_2h2p `_ Undocumented `dress_h_matrix_from_psi_det_input `_ Undocumented `dressing_1h1p `_ CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not) .br dets_in : bitmasks corresponding to determinants .br u_in : guess coefficients on the various states. Overwritten on exit .br dim_in : leftmost dimension of u_in .br sze : Number of determinants .br N_st : Number of eigenstates .br Initial guess vectors are not necessarily orthonormal `dressing_1h1p_by_2h2p `_ CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not) .br dets_in : bitmasks corresponding to determinants .br u_in : guess coefficients on the various states. Overwritten on exit .br dim_in : leftmost dimension of u_in .br sze : Number of determinants .br N_st : Number of eigenstates .br Initial guess vectors are not necessarily orthonormal `dressing_1h1p_full `_ CISD+SC2 method :: take off all the disconnected terms of a ROHF+1h1p (selected or not) .br dets_in : bitmasks corresponding to determinants .br u_in : guess coefficients on the various states. Overwritten on exit .br dim_in : leftmost dimension of u_in .br sze : Number of determinants .br N_st : Number of eigenstates .br Initial guess vectors are not necessarily orthonormal `dressing_2h2p `_ if true, you do dress with 2h2p excitations each FOBOCI matrix `fill_h_apply_buffer_no_selection_first_order_coef `_ Fill the H_apply buffer with determiants for CISD `foboci_lmct_mlct_old_thr `_ Undocumented `foboci_lmct_mlct_old_thr_restart `_ Undocumented `foboci_lmct_old `_ Undocumented `foboci_mlct_old `_ Undocumented `foboscf `_ Undocumented `give_n_1h1p_and_n_1h2p_in_psi_det `_ Undocumented `give_n_1h1p_and_n_2h1p_in_psi_det `_ Undocumented `give_n_ref_1h_1p_and_n_1h2p_1h1p_in_psi_det `_ Undocumented `give_n_ref_1h_1p_and_n_2h1p_1h1p_in_psi_det `_ Undocumented `give_wf_n_ref_1h_1p_and_n_1h2p_1h1p_in_psi_det `_ Undocumented `give_wf_n_ref_1h_1p_and_n_2h1p_1h1p_in_psi_det `_ Undocumented h_apply_all_but_1h_and_1p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_all_but_1h_and_1p_diexc Undocumented h_apply_all_but_1h_and_1p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_all_but_1h_and_1p_diexcp Undocumented h_apply_all_but_1h_and_1p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_dressed_pert `_ Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. `h_apply_dressed_pert_diexc `_ Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `h_apply_dressed_pert_monoexc `_ Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_just_1h_1p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_just_1h_1p_diexc Undocumented h_apply_just_1h_1p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_just_1h_1p_diexcp Undocumented h_apply_just_1h_1p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_just_mono Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_just_mono_diexc Undocumented h_apply_just_mono_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_just_mono_diexcp Undocumented h_apply_just_mono_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_just_mono_no_1h_no_1p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_just_mono_no_1h_no_1p_diexc Undocumented h_apply_just_mono_no_1h_no_1p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_just_mono_no_1h_no_1p_diexcp Undocumented h_apply_just_mono_no_1h_no_1p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_just_mono_no_1h_no_1p_no_2p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_just_mono_no_1h_no_1p_no_2p_diexc Undocumented h_apply_just_mono_no_1h_no_1p_no_2p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_just_mono_no_1h_no_1p_no_2p_diexcp Undocumented h_apply_just_mono_no_1h_no_1p_no_2p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_only_1h2p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_only_1h2p_diexc Undocumented h_apply_only_1h2p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_only_1h2p_diexcp Undocumented h_apply_only_1h2p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_only_2h2p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_only_2h2p_diexc Undocumented h_apply_only_2h2p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_only_2h2p_diexcp Undocumented h_apply_only_2h2p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_only_2p Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script. h_apply_only_2p_diexc Undocumented h_apply_only_2p_diexcorg Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. h_apply_only_2p_diexcp Undocumented h_apply_only_2p_monoexc Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided. `initialize_density_matrix_osoci `_ Undocumented `is_a_good_candidate `_ Undocumented `make_s2_eigenfunction_first_order `_ Undocumented `n_det_generators `_ Undocumented `n_det_generators_restart `_ Read the wave function `new_approach `_ Undocumented `norm_generators_restart `_ Alpha and beta one-body density matrix for the generators restart `one_body_dm_mo_alpha_1h1p `_ Alpha and beta one-body density matrix that will be used for the 1h1p approach `one_body_dm_mo_alpha_generators_restart `_ Alpha and beta one-body density matrix for the generators restart `one_body_dm_mo_alpha_osoci `_ Alpha and beta one-body density matrix that will be used for the OSOCI approach `one_body_dm_mo_beta_1h1p `_ Alpha and beta one-body density matrix that will be used for the 1h1p approach `one_body_dm_mo_beta_generators_restart `_ Alpha and beta one-body density matrix for the generators restart `one_body_dm_mo_beta_osoci `_ Alpha and beta one-body density matrix that will be used for the OSOCI approach `one_body_dm_mo_generators_restart `_ One-body density matrix for the generators_restart `one_body_spin_density_mo_generators_restart `_ rho(alpha) - rho(beta) `osoci_program `_ Undocumented `provide_all_the_rest `_ Undocumented `provide_matrix_dressing `_ Undocumented `provide_matrix_dressing_for_extra_1h_or_1p `_ Undocumented `provide_matrix_dressing_general `_ Undocumented `provide_properties `_ Undocumented `psi_coef_generators `_ Undocumented `psi_coef_generators_restart `_ read wf .br `psi_det_generators `_ Undocumented `psi_det_generators_restart `_ read wf .br `read_dm_from_lmct `_ Undocumented `read_dm_from_mlct `_ Undocumented `ref_generators_restart `_ read wf .br `rescale_density_matrix_osoci `_ Undocumented `routine_fobo_scf `_ Undocumented `run_prepare `_ Undocumented `save_fock_inactiv_virt_mos `_ Undocumented `save_osoci_natural_mos `_ Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis `sc2_1h1p `_ CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not) .br dets_in : bitmasks corresponding to determinants .br u_in : guess coefficients on the various states. Overwritten on exit .br dim_in : leftmost dimension of u_in .br sze : Number of determinants .br N_st : Number of eigenstates .br Initial guess vectors are not necessarily orthonormal `sc2_1h1p_full `_ CISD+SC2 method :: take off all the disconnected terms of a CISD (selected or not) .br dets_in : bitmasks corresponding to determinants .br u_in : guess coefficients on the various states. Overwritten on exit .br dim_in : leftmost dimension of u_in .br sze : Number of determinants .br N_st : Number of eigenstates .br Initial guess vectors are not necessarily orthonormal `second_order_h `_ if true, you do the FOBOCI calculation using second order intermediate Hamiltonian `select_max `_ Memo to skip useless selectors `selected_fobo_ci `_ if true, for each CI step you will run a CIPSI calculation that stops at pt2_max `set_1h1p_to_psi_det `_ Undocumented `set_generators_as_input_psi `_ subroutines that sets psi_det_generators to the current psi_det `set_generators_to_generators_restart `_ subroutines that sets psi_det_generators to the current psi_det `set_generators_to_psi_det `_ subroutines that sets psi_det_generators to the current psi_det `set_intermediate_normalization_lmct_old `_ Undocumented `set_intermediate_normalization_mlct_old `_ Undocumented `set_lmct_mlct_to_generators_restart `_ Undocumented `set_lmct_mlct_to_psi_det `_ Undocumented `set_lmct_to_generators_restart `_ Undocumented `set_mlct_to_generators_restart `_ Undocumented `set_osoci_natural_mos `_ Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis `set_psi_det_as_input_psi `_ subroutines that sets psi_det_generators to the current psi_det `set_psi_det_to_generators `_ subroutines that sets psi_det_generators to the current psi_det `set_psi_det_to_generators_restart `_ subroutines that sets psi_det_generators to the current psi_det `size_select_max `_ Size of the select_max array `speed_up_convergence_foboscf `_ if true, the threshold of the FOBO-SCF algorithms are increased with the iterations `split_wf_generators_and_1h1p_and_1h2p `_ Undocumented `split_wf_generators_and_1h1p_and_2h1p `_ Undocumented `standard_dress `_ Undocumented `test `_ Undocumented `test_new_new `_ Undocumented `threshold_fobo_dm `_ threshold to eliminate small density matrix elements in the fobo procedure `threshold_lmct `_ threshold to select the pertinent LMCT excitations at second order `threshold_mlct `_ threshold to select the pertinent MLCT excitations at second order `threshold_perturbative `_ when do_it_perturbative is True, threshold_perturbative select if a given determinant ia selected or not for beign taken into account in the FOBO-SCF treatment. In practive, if the coefficient is larger then threshold_perturbative it means that it not selected as the perturbation should not be too importan. A value of 0.01 is in general OK. `total_corr_e_1h1p_spin_flip `_ Undocumented `total_corr_e_1h2p `_ Undocumented `total_corr_e_2h1p `_ Undocumented `total_corr_e_2h2p `_ Undocumented `update_density_matrix_alpha_osoci_read `_ one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha) one_body_dm_mo_beta_osoci =! one_body_dm_mo_beta_osoci +( Delta rho beta) `update_density_matrix_beta_osoci_read `_ one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha) one_body_dm_mo_beta_osoci =! one_body_dm_mo_beta_osoci +( Delta rho beta) `update_density_matrix_osoci `_ one_body_dm_mo_alpha_osoci =! one_body_dm_mo_alpha_osoci +( Delta rho alpha) one_body_dm_mo_beta_osoci =! one_body_dm_mo_beta_osoci +( Delta rho beta) `update_dressing_matrix `_ Undocumented `update_matrix_dressing_sc2 `_ Undocumented `update_one_body_dm_mo `_ Undocumented