Index of Providers ------------------ * :c:data:`abs_psi_coef_max` * :c:data:`abs_psi_coef_min` * :c:data:`act_bitmask` * :c:data:`alpha_knowles` * :c:data:`angular_quadrature_points` * :c:data:`ao_cart_to_sphe_coef` * :c:data:`ao_cart_to_sphe_inv` * :c:data:`ao_cart_to_sphe_num` * :c:data:`ao_cart_to_sphe_overlap` * :c:data:`ao_cartesian` * :c:data:`ao_coef` * :c:data:`ao_coef_normalization_factor` * :c:data:`ao_coef_normalization_libint_factor` * :c:data:`ao_coef_normalized` * :c:data:`ao_coef_normalized_ordered` * :c:data:`ao_coef_normalized_ordered_transp` * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` * :c:data:`ao_deriv2_x` * :c:data:`ao_deriv2_y` * :c:data:`ao_deriv2_z` * :c:data:`ao_deriv_1_x` * :c:data:`ao_deriv_1_y` * :c:data:`ao_deriv_1_z` * :c:data:`ao_dipole_x` * :c:data:`ao_dipole_y` * :c:data:`ao_dipole_z` * :c:data:`ao_effective_one_e_potential` * :c:data:`ao_effective_one_e_potential_without_kin` * :c:data:`ao_expo` * :c:data:`ao_expo_ordered` * :c:data:`ao_expo_ordered_transp` * :c:data:`ao_expo_ordered_transp_per_nucl` * :c:data:`ao_integrals_cache` * :c:data:`ao_integrals_cache_max` * :c:data:`ao_integrals_cache_min` * :c:data:`ao_integrals_erf_cache` * :c:data:`ao_integrals_erf_cache_max` * :c:data:`ao_integrals_erf_cache_min` * :c:data:`ao_integrals_erf_map` * :c:data:`ao_integrals_map` * :c:data:`ao_integrals_n_e` * :c:data:`ao_integrals_n_e_per_atom` * :c:data:`ao_integrals_threshold` * :c:data:`ao_kinetic_integrals` * :c:data:`ao_l` * :c:data:`ao_l_char` * :c:data:`ao_l_char_space` * :c:data:`ao_l_max` * :c:data:`ao_md5` * :c:data:`ao_nucl` * :c:data:`ao_num` * :c:data:`ao_one_e_integrals` * :c:data:`ao_one_e_integrals_diag` * :c:data:`ao_ortho_canonical_coef` * :c:data:`ao_ortho_canonical_coef_inv` * :c:data:`ao_ortho_canonical_nucl_elec_integrals` * :c:data:`ao_ortho_canonical_num` * :c:data:`ao_ortho_canonical_overlap` * :c:data:`ao_ortho_lowdin_coef` * :c:data:`ao_ortho_lowdin_nucl_elec_integrals` * :c:data:`ao_ortho_lowdin_overlap` * :c:data:`ao_overlap` * :c:data:`ao_overlap_abs` * :c:data:`ao_overlap_x` * :c:data:`ao_overlap_y` * :c:data:`ao_overlap_z` * :c:data:`ao_potential_alpha_xc` * :c:data:`ao_potential_beta_xc` * :c:data:`ao_power` * :c:data:`ao_power_ordered_transp_per_nucl` * :c:data:`ao_prim_num` * :c:data:`ao_prim_num_max` * :c:data:`ao_pseudo_integrals` * :c:data:`ao_pseudo_integrals_local` * :c:data:`ao_pseudo_integrals_non_local` * :c:data:`ao_spread_x` * :c:data:`ao_spread_y` * :c:data:`ao_spread_z` * :c:data:`ao_two_e_integral_alpha` * :c:data:`ao_two_e_integral_beta` * :c:data:`ao_two_e_integral_erf_schwartz` * :c:data:`ao_two_e_integral_schwartz` * :c:data:`ao_two_e_integrals_erf_in_map` * :c:data:`ao_two_e_integrals_in_map` * :c:data:`aos_dsr_vc_alpha_pbe_w` * :c:data:`aos_dsr_vc_beta_pbe_w` * :c:data:`aos_dsr_vx_alpha_pbe_w` * :c:data:`aos_dsr_vx_beta_pbe_w` * :c:data:`aos_dsr_vxc_alpha_pbe_w` * :c:data:`aos_dsr_vxc_beta_pbe_w` * :c:data:`aos_dvc_alpha_pbe_w` * :c:data:`aos_dvc_beta_pbe_w` * :c:data:`aos_dvx_alpha_pbe_w` * :c:data:`aos_dvx_beta_pbe_w` * :c:data:`aos_dvxc_alpha_pbe_w` * :c:data:`aos_dvxc_beta_pbe_w` * :c:data:`aos_grad_in_r_array` * :c:data:`aos_grad_in_r_array_transp` * :c:data:`aos_grad_in_r_array_transp_xyz` * :c:data:`aos_in_r_array` * :c:data:`aos_in_r_array_transp` * :c:data:`aos_lapl_in_r_array` * :c:data:`aos_lapl_in_r_array_transp` * :c:data:`aos_sr_vc_alpha_lda_w` * :c:data:`aos_sr_vc_alpha_pbe_w` * :c:data:`aos_sr_vc_beta_lda_w` * :c:data:`aos_sr_vc_beta_pbe_w` * :c:data:`aos_sr_vx_alpha_lda_w` * :c:data:`aos_sr_vx_alpha_pbe_w` * :c:data:`aos_sr_vx_beta_lda_w` * :c:data:`aos_sr_vx_beta_pbe_w` * :c:data:`aos_sr_vxc_alpha_lda_w` * :c:data:`aos_sr_vxc_alpha_pbe_w` * :c:data:`aos_sr_vxc_beta_lda_w` * :c:data:`aos_sr_vxc_beta_pbe_w` * :c:data:`aos_vc_alpha_lda_w` * :c:data:`aos_vc_alpha_pbe_w` * :c:data:`aos_vc_beta_lda_w` * :c:data:`aos_vc_beta_pbe_w` * :c:data:`aos_vx_alpha_lda_w` * :c:data:`aos_vx_alpha_pbe_w` * :c:data:`aos_vx_beta_lda_w` * :c:data:`aos_vx_beta_pbe_w` * :c:data:`aos_vxc_alpha_lda_w` * :c:data:`aos_vxc_alpha_pbe_w` * :c:data:`aos_vxc_beta_lda_w` * :c:data:`aos_vxc_beta_pbe_w` * :c:data:`barycentric_electronic_energy` * :c:data:`big_array_coulomb_integrals` * :c:data:`big_array_exchange_integrals` * :c:data:`binom` * :c:data:`binom_int` * :c:data:`binom_int_transp` * :c:data:`binom_transp` * :c:data:`c0_weight` * :c:data:`cart_to_sphe_0` * :c:data:`cart_to_sphe_1` * :c:data:`cart_to_sphe_2` * :c:data:`cart_to_sphe_3` * :c:data:`cart_to_sphe_4` * :c:data:`cart_to_sphe_5` * :c:data:`cart_to_sphe_6` * :c:data:`cart_to_sphe_7` * :c:data:`cart_to_sphe_8` * :c:data:`cart_to_sphe_9` * :c:data:`cas_bitmask` * :c:data:`center_of_mass` * :c:data:`ci_eigenvectors` * :c:data:`ci_electronic_energy` * :c:data:`ci_energy` * :c:data:`ci_s2` * :c:data:`closed_shell_ref_bitmask` * :c:data:`coef_hf_selector` * :c:data:`core_bitmask` * :c:data:`core_energy` * :c:data:`core_energy_erf` * :c:data:`core_fock_operator` * :c:data:`core_fock_operator_erf` * :c:data:`core_inact_act_bitmask_4` * :c:data:`core_inact_virt_bitmask` * :c:data:`correlation_energy_ratio_max` * :c:data:`correlation_functional` * :c:data:`damping_for_rs_dft` * :c:data:`data_energy_proj` * :c:data:`data_energy_var` * :c:data:`data_one_e_dm_alpha_mo` * :c:data:`data_one_e_dm_beta_mo` * :c:data:`davidson_criterion` * :c:data:`davidson_sze_max` * :c:data:`degree_max_generators` * :c:data:`degree_max_integration_lebedev` * :c:data:`del_bitmask` * :c:data:`delta_e_per_selector` * :c:data:`density_for_dft` * :c:data:`det_alpha_norm` * :c:data:`det_beta_norm` * :c:data:`det_to_occ_pattern` * :c:data:`dft_type` * :c:data:`diag_algorithm` * :c:data:`diagonal_h_matrix_on_psi_det` * :c:data:`dim_list_act_orb` * :c:data:`dim_list_core_orb` * :c:data:`dim_list_del_orb` * :c:data:`dim_list_inact_orb` * :c:data:`dim_list_virt_orb` * :c:data:`disk_access_nuclear_repulsion` * :c:data:`disk_based_davidson` * :c:data:`distributed_davidson` * :c:data:`do_ddci` * :c:data:`do_direct_integrals` * :c:data:`do_only_1h1p` * :c:data:`do_pseudo` * :c:data:`do_pt2` * :c:data:`double_exc_bitmask` * :c:data:`double_index_selectors` * :c:data:`dr_radial_integral` * :c:data:`dressed_column_idx` * :c:data:`dressing_column_h` * :c:data:`dressing_column_s` * :c:data:`dtranspose` * :c:data:`e_corr_double_only` * :c:data:`e_corr_per_selectors` * :c:data:`e_corr_second_order` * :c:data:`e_correlation_dft` * :c:data:`e_exchange_dft` * :c:data:`effective_one_e_potential` * :c:data:`effective_one_e_potential_without_kin` * :c:data:`eigenvalues_fock_matrix_ao` * :c:data:`eigenvectors_fock_matrix_ao` * :c:data:`eigenvectors_fock_matrix_mo` * :c:data:`elec_alpha_num` * :c:data:`elec_beta_num` * :c:data:`elec_num` * :c:data:`elec_num_tab` * :c:data:`element_mass` * :c:data:`element_name` * :c:data:`energy_c` * :c:data:`energy_c_lda` * :c:data:`energy_c_none` * :c:data:`energy_c_pbe` * :c:data:`energy_c_sr_lda` * :c:data:`energy_c_sr_pbe` * :c:data:`energy_iterations` * :c:data:`energy_sr_c_lda` * :c:data:`energy_sr_c_pbe` * :c:data:`energy_sr_x_lda` * :c:data:`energy_sr_x_pbe` * :c:data:`energy_x` * :c:data:`energy_x_lda` * :c:data:`energy_x_none` * :c:data:`energy_x_pbe` * :c:data:`energy_x_sr_lda` * :c:data:`energy_x_sr_pbe` * :c:data:`exc_degree_per_selectors` * :c:data:`exchange_functional` * :c:data:`expected_s2` * :c:data:`extra_e_contrib_density` * :c:data:`extrapolate_fock_matrix` * :c:data:`extrapolated_energy` * :c:data:`ezfio_filename` * :c:data:`ezfio_work_dir` * :c:data:`fact_inv` * :c:data:`file_lock` * :c:data:`final_grid_points` * :c:data:`final_weight_at_r` * :c:data:`final_weight_at_r_vector` * :c:data:`fock_matrix_alpha_no_xc_ao` * :c:data:`fock_matrix_ao` * :c:data:`fock_matrix_ao_alpha` * :c:data:`fock_matrix_ao_beta` * :c:data:`fock_matrix_beta_no_xc_ao` * :c:data:`fock_matrix_diag_mo` * :c:data:`fock_matrix_energy` * :c:data:`fock_matrix_mo` * :c:data:`fock_matrix_mo_alpha` * :c:data:`fock_matrix_mo_beta` * :c:data:`fock_operator_closed_shell_ref_bitmask` * :c:data:`fock_wee_closed_shell` * :c:data:`fps_spf_matrix_ao` * :c:data:`fps_spf_matrix_mo` * :c:data:`frozen_orb_scf` * :c:data:`full_ijkl_bitmask` * :c:data:`full_ijkl_bitmask_4` * :c:data:`gauleg_t2` * :c:data:`gauleg_w` * :c:data:`general_primitive_integral` * :c:data:`general_primitive_integral_erf` * :c:data:`generators_bitmask` * :c:data:`generators_bitmask_restart` * :c:data:`gga_sr_type_functionals` * :c:data:`gga_type_functionals` * :c:data:`give_polynomial_mult_center_one_e_erf` * :c:data:`give_polynomial_mult_center_one_e_erf_opt` * :c:data:`global_selection_buffer` * :c:data:`global_selection_buffer_lock` * :c:data:`grid_points_per_atom` * :c:data:`grid_points_radial` * :c:data:`grid_type_sgn` * :c:data:`h0_type` * :c:data:`h_apply_buffer_allocated` * :c:data:`h_apply_buffer_lock` * :c:data:`h_matrix_all_dets` * :c:data:`h_matrix_cas` * :c:data:`hf_bitmask` * :c:data:`hf_energy` * :c:data:`hf_exchange` * :c:data:`hf_one_electron_energy` * :c:data:`hf_two_electron_energy` * :c:data:`i2radix_sort` * :c:data:`i8radix_sort` * :c:data:`i8radix_sort_big` * :c:data:`i_bitmask_gen` * :c:data:`i_h_hf_per_selectors` * :c:data:`i_x1_new` * :c:data:`i_x1_pol_mult_a1` * :c:data:`i_x1_pol_mult_a2` * :c:data:`i_x1_pol_mult_one_e` * :c:data:`i_x1_pol_mult_recurs` * :c:data:`i_x2_new` * :c:data:`i_x2_pol_mult` * :c:data:`i_x2_pol_mult_one_e` * :c:data:`idx_cas` * :c:data:`idx_non_cas` * :c:data:`inact_bitmask` * :c:data:`inact_virt_bitmask` * :c:data:`index_final_points` * :c:data:`index_final_points_reverse` * :c:data:`index_holes_bitmask` * :c:data:`index_particl_bitmask` * :c:data:`inertia_tensor` * :c:data:`inertia_tensor_eigenvalues` * :c:data:`inertia_tensor_eigenvectors` * :c:data:`initialize_pt2_e0_denominator` * :c:data:`insert_into_mo_integrals_erf_map` * :c:data:`insert_into_mo_integrals_map` * :c:data:`int_erf_3_index` * :c:data:`int_erf_3_index_exc` * :c:data:`inv_int` * :c:data:`inv_selectors_coef_hf` * :c:data:`inv_selectors_coef_hf_squared` * :c:data:`io_ao_integrals_e_n` * :c:data:`io_ao_integrals_kinetic` * :c:data:`io_ao_integrals_overlap` * :c:data:`io_ao_integrals_pseudo` * :c:data:`io_ao_one_e_integrals` * :c:data:`io_ao_two_e_integrals` * :c:data:`io_ao_two_e_integrals_erf` * :c:data:`io_mo_integrals_e_n` * :c:data:`io_mo_integrals_kinetic` * :c:data:`io_mo_integrals_pseudo` * :c:data:`io_mo_one_e_integrals` * :c:data:`io_mo_two_e_integrals` * :c:data:`io_mo_two_e_integrals_erf` * :c:data:`iradix_sort` * :c:data:`iradix_sort_big` * :c:data:`is_zmq_slave` * :c:data:`ks_energy` * :c:data:`l_to_character` * :c:data:`level_shift` * :c:data:`list_act` * :c:data:`list_act_reverse` * :c:data:`list_core` * :c:data:`list_core_inact_act` * :c:data:`list_core_inact_act_reverse` * :c:data:`list_core_reverse` * :c:data:`list_del` * :c:data:`list_del_reverse` * :c:data:`list_inact` * :c:data:`list_inact_reverse` * :c:data:`list_virt` * :c:data:`list_virt_reverse` * :c:data:`m_knowles` * :c:data:`max_degree_exc` * :c:data:`max_dim_diis` * :c:data:`max_exc_pert` * :c:data:`mo_class` * :c:data:`mo_coef` * :c:data:`mo_coef_begin_iteration` * :c:data:`mo_coef_in_ao_ortho_basis` * :c:data:`mo_coef_transp` * :c:data:`mo_dipole_x` * :c:data:`mo_dipole_y` * :c:data:`mo_dipole_z` * :c:data:`mo_guess_type` * :c:data:`mo_integrals_cache` * :c:data:`mo_integrals_cache_max` * :c:data:`mo_integrals_cache_max_8` * :c:data:`mo_integrals_cache_min` * :c:data:`mo_integrals_cache_min_8` * :c:data:`mo_integrals_erf_cache` * :c:data:`mo_integrals_erf_cache_max` * :c:data:`mo_integrals_erf_cache_min` * :c:data:`mo_integrals_erf_map` * :c:data:`mo_integrals_map` * :c:data:`mo_integrals_n_e` * :c:data:`mo_integrals_n_e_per_atom` * :c:data:`mo_integrals_threshold` * :c:data:`mo_kinetic_integrals` * :c:data:`mo_label` * :c:data:`mo_num` * :c:data:`mo_occ` * :c:data:`mo_one_e_integrals` * :c:data:`mo_overlap` * :c:data:`mo_pseudo_integrals` * :c:data:`mo_spread_x` * :c:data:`mo_spread_y` * :c:data:`mo_spread_z` * :c:data:`mo_two_e_int_erf_jj` * :c:data:`mo_two_e_int_erf_jj_anti` * :c:data:`mo_two_e_int_erf_jj_anti_from_ao` * :c:data:`mo_two_e_int_erf_jj_exchange` * :c:data:`mo_two_e_int_erf_jj_exchange_from_ao` * :c:data:`mo_two_e_int_erf_jj_from_ao` * :c:data:`mo_two_e_integral_jj_from_ao` * :c:data:`mo_two_e_integrals_erf_in_map` * :c:data:`mo_two_e_integrals_in_map` * :c:data:`mo_two_e_integrals_jj` * :c:data:`mo_two_e_integrals_jj_anti` * :c:data:`mo_two_e_integrals_jj_anti_from_ao` * :c:data:`mo_two_e_integrals_jj_exchange` * :c:data:`mo_two_e_integrals_jj_exchange_from_ao` * :c:data:`mo_two_e_integrals_vv_anti_from_ao` * :c:data:`mo_two_e_integrals_vv_exchange_from_ao` * :c:data:`mo_two_e_integrals_vv_from_ao` * :c:data:`mos_grad_in_r_array` * :c:data:`mos_in_r_array` * :c:data:`mos_in_r_array_transp` * :c:data:`mos_lapl_in_r_array` * :c:data:`mpi_bit_kind` * :c:data:`mpi_initialized` * :c:data:`mpi_master` * :c:data:`mpi_rank` * :c:data:`mpi_size` * :c:data:`mu_erf` * :c:data:`mu_erf_dft` * :c:data:`n_act_orb` * :c:data:`n_aos_max` * :c:data:`n_cas_bitmask` * :c:data:`n_core_inact_act_orb` * :c:data:`n_core_inact_orb` * :c:data:`n_core_orb` * :c:data:`n_core_orb_allocate` * :c:data:`n_del_orb` * :c:data:`n_det` * :c:data:`n_det_alpha_unique` * :c:data:`n_det_beta_unique` * :c:data:`n_det_cas` * :c:data:`n_det_generators` * :c:data:`n_det_iterations` * :c:data:`n_det_max` * :c:data:`n_det_max_full` * :c:data:`n_det_non_cas` * :c:data:`n_det_print_wf` * :c:data:`n_det_selectors` * :c:data:`n_double_exc_bitmasks` * :c:data:`n_double_selectors` * :c:data:`n_generators_bitmask` * :c:data:`n_generators_bitmask_restart` * :c:data:`n_inact_orb` * :c:data:`n_inact_orb_allocate` * :c:data:`n_int` * :c:data:`n_it_scf_max` * :c:data:`n_iter` * :c:data:`n_occ_pattern` * :c:data:`n_points_final_grid` * :c:data:`n_points_grid_per_atom` * :c:data:`n_points_integration_angular` * :c:data:`n_points_integration_angular_lebedev` * :c:data:`n_points_radial_grid` * :c:data:`n_pt_max_i_x` * :c:data:`n_pt_max_integrals` * :c:data:`n_single_exc_bitmasks` * :c:data:`n_states` * :c:data:`n_states_diag` * :c:data:`n_virt_orb` * :c:data:`n_virt_orb_allocate` * :c:data:`no_core_density` * :c:data:`no_ivvv_integrals` * :c:data:`no_vvv_integrals` * :c:data:`no_vvvv_integrals` * :c:data:`nproc` * :c:data:`nthreads_davidson` * :c:data:`nthreads_pt2` * :c:data:`nucl_aos` * :c:data:`nucl_aos_transposed` * :c:data:`nucl_charge` * :c:data:`nucl_charge_remove` * :c:data:`nucl_coord` * :c:data:`nucl_coord_transp` * :c:data:`nucl_dist` * :c:data:`nucl_dist_2` * :c:data:`nucl_dist_inv` * :c:data:`nucl_dist_vec_x` * :c:data:`nucl_dist_vec_y` * :c:data:`nucl_dist_vec_z` * :c:data:`nucl_label` * :c:data:`nucl_list_shell_aos` * :c:data:`nucl_n_aos` * :c:data:`nucl_num` * :c:data:`nucl_num_shell_aos` * :c:data:`nuclear_repulsion` * :c:data:`one_body_dm_mo_alpha_one_det` * :c:data:`one_body_dm_mo_beta_one_det` * :c:data:`one_e_dm_alpha_ao_for_dft` * :c:data:`one_e_dm_alpha_at_r` * :c:data:`one_e_dm_alpha_in_r` * :c:data:`one_e_dm_and_grad_alpha_in_r` * :c:data:`one_e_dm_and_grad_beta_in_r` * :c:data:`one_e_dm_ao_alpha` * :c:data:`one_e_dm_ao_beta` * :c:data:`one_e_dm_average_mo_for_dft` * :c:data:`one_e_dm_beta_ao_for_dft` * :c:data:`one_e_dm_beta_at_r` * :c:data:`one_e_dm_beta_in_r` * :c:data:`one_e_dm_dagger_mo_spin_index` * :c:data:`one_e_dm_mo` * :c:data:`one_e_dm_mo_alpha` * :c:data:`one_e_dm_mo_alpha_average` * :c:data:`one_e_dm_mo_alpha_for_dft` * :c:data:`one_e_dm_mo_beta` * :c:data:`one_e_dm_mo_beta_average` * :c:data:`one_e_dm_mo_beta_for_dft` * :c:data:`one_e_dm_mo_diff` * :c:data:`one_e_dm_mo_for_dft` * :c:data:`one_e_dm_mo_spin_index` * :c:data:`one_e_energy` * :c:data:`one_e_grad_2_dm_alpha_at_r` * :c:data:`one_e_grad_2_dm_beta_at_r` * :c:data:`one_e_spin_density_ao` * :c:data:`one_e_spin_density_mo` * :c:data:`only_expected_s2` * :c:data:`output_cpu_time_0` * :c:data:`output_wall_time_0` * :c:data:`overlap_gaussian_xyz` * :c:data:`phi_angular_integration_lebedev` * :c:data:`pot_grad_c_alpha_ao_pbe` * :c:data:`pot_grad_c_beta_ao_pbe` * :c:data:`pot_grad_x_alpha_ao_pbe` * :c:data:`pot_grad_x_beta_ao_pbe` * :c:data:`pot_grad_xc_alpha_ao_pbe` * :c:data:`pot_grad_xc_beta_ao_pbe` * :c:data:`pot_scal_c_alpha_ao_pbe` * :c:data:`pot_scal_c_beta_ao_pbe` * :c:data:`pot_scal_x_alpha_ao_pbe` * :c:data:`pot_scal_x_beta_ao_pbe` * :c:data:`pot_scal_xc_alpha_ao_pbe` * :c:data:`pot_scal_xc_beta_ao_pbe` * :c:data:`pot_sr_grad_c_alpha_ao_pbe` * :c:data:`pot_sr_grad_c_beta_ao_pbe` * :c:data:`pot_sr_grad_x_alpha_ao_pbe` * :c:data:`pot_sr_grad_x_beta_ao_pbe` * :c:data:`pot_sr_grad_xc_alpha_ao_pbe` * :c:data:`pot_sr_grad_xc_beta_ao_pbe` * :c:data:`pot_sr_scal_c_alpha_ao_pbe` * :c:data:`pot_sr_scal_c_beta_ao_pbe` * :c:data:`pot_sr_scal_x_alpha_ao_pbe` * :c:data:`pot_sr_scal_x_beta_ao_pbe` * :c:data:`pot_sr_scal_xc_alpha_ao_pbe` * :c:data:`pot_sr_scal_xc_beta_ao_pbe` * :c:data:`potential_c_alpha_ao` * :c:data:`potential_c_alpha_ao_lda` * :c:data:`potential_c_alpha_ao_none` * :c:data:`potential_c_alpha_ao_pbe` * :c:data:`potential_c_alpha_ao_sr_lda` * :c:data:`potential_c_alpha_ao_sr_pbe` * :c:data:`potential_c_alpha_mo` * :c:data:`potential_c_beta_ao` * :c:data:`potential_c_beta_ao_lda` * :c:data:`potential_c_beta_ao_none` * :c:data:`potential_c_beta_ao_pbe` * :c:data:`potential_c_beta_ao_sr_lda` * :c:data:`potential_c_beta_ao_sr_pbe` * :c:data:`potential_c_beta_mo` * :c:data:`potential_x_alpha_ao` * :c:data:`potential_x_alpha_ao_lda` * :c:data:`potential_x_alpha_ao_none` * :c:data:`potential_x_alpha_ao_pbe` * :c:data:`potential_x_alpha_ao_sr_lda` * :c:data:`potential_x_alpha_ao_sr_pbe` * :c:data:`potential_x_alpha_mo` * :c:data:`potential_x_beta_ao` * :c:data:`potential_x_beta_ao_lda` * :c:data:`potential_x_beta_ao_none` * :c:data:`potential_x_beta_ao_pbe` * :c:data:`potential_x_beta_ao_sr_lda` * :c:data:`potential_x_beta_ao_sr_pbe` * :c:data:`potential_x_beta_mo` * :c:data:`potential_xc_alpha_ao` * :c:data:`potential_xc_alpha_ao_lda` * :c:data:`potential_xc_alpha_ao_none` * :c:data:`potential_xc_alpha_ao_pbe` * :c:data:`potential_xc_alpha_ao_sr_lda` * :c:data:`potential_xc_alpha_ao_sr_pbe` * :c:data:`potential_xc_alpha_mo` * :c:data:`potential_xc_beta_ao` * :c:data:`potential_xc_beta_ao_lda` * :c:data:`potential_xc_beta_ao_none` * :c:data:`potential_xc_beta_ao_pbe` * :c:data:`potential_xc_beta_ao_sr_lda` * :c:data:`potential_xc_beta_ao_sr_pbe` * :c:data:`potential_xc_beta_mo` * :c:data:`pseudo_dz_k` * :c:data:`pseudo_dz_k_transp` * :c:data:`pseudo_dz_kl` * :c:data:`pseudo_dz_kl_transp` * :c:data:`pseudo_grid_rmax` * :c:data:`pseudo_grid_size` * :c:data:`pseudo_klocmax` * :c:data:`pseudo_kmax` * :c:data:`pseudo_lmax` * :c:data:`pseudo_n_k` * :c:data:`pseudo_n_k_transp` * :c:data:`pseudo_n_kl` * :c:data:`pseudo_n_kl_transp` * :c:data:`pseudo_v_k` * :c:data:`pseudo_v_k_transp` * :c:data:`pseudo_v_kl` * :c:data:`pseudo_v_kl_transp` * :c:data:`psi_average_norm_contrib` * :c:data:`psi_average_norm_contrib_sorted` * :c:data:`psi_bilinear_matrix` * :c:data:`psi_bilinear_matrix_columns` * :c:data:`psi_bilinear_matrix_columns_loc` * :c:data:`psi_bilinear_matrix_order` * :c:data:`psi_bilinear_matrix_order_reverse` * :c:data:`psi_bilinear_matrix_order_transp_reverse` * :c:data:`psi_bilinear_matrix_rows` * :c:data:`psi_bilinear_matrix_transp_columns` * :c:data:`psi_bilinear_matrix_transp_order` * :c:data:`psi_bilinear_matrix_transp_rows` * :c:data:`psi_bilinear_matrix_transp_rows_loc` * :c:data:`psi_bilinear_matrix_transp_values` * :c:data:`psi_bilinear_matrix_values` * :c:data:`psi_cas` * :c:data:`psi_cas_coef` * :c:data:`psi_cas_coef_sorted_bit` * :c:data:`psi_cas_energy` * :c:data:`psi_cas_energy_diagonalized` * :c:data:`psi_cas_sorted_bit` * :c:data:`psi_coef` * :c:data:`psi_coef_cas_diagonalized` * :c:data:`psi_coef_generators` * :c:data:`psi_coef_max` * :c:data:`psi_coef_min` * :c:data:`psi_coef_sorted` * :c:data:`psi_coef_sorted_bit` * :c:data:`psi_coef_sorted_gen` * :c:data:`psi_det` * :c:data:`psi_det_alpha` * :c:data:`psi_det_alpha_unique` * :c:data:`psi_det_beta` * :c:data:`psi_det_beta_unique` * :c:data:`psi_det_generators` * :c:data:`psi_det_hii` * :c:data:`psi_det_size` * :c:data:`psi_det_sorted` * :c:data:`psi_det_sorted_bit` * :c:data:`psi_det_sorted_gen` * :c:data:`psi_det_sorted_gen_order` * :c:data:`psi_det_sorted_order` * :c:data:`psi_dft_energy_h_core` * :c:data:`psi_dft_energy_kinetic` * :c:data:`psi_dft_energy_nuclear_elec` * :c:data:`psi_energy` * :c:data:`psi_energy_h_core` * :c:data:`psi_energy_two_e` * :c:data:`psi_energy_with_nucl_rep` * :c:data:`psi_non_cas` * :c:data:`psi_non_cas_coef` * :c:data:`psi_non_cas_coef_sorted_bit` * :c:data:`psi_non_cas_sorted_bit` * :c:data:`psi_occ_pattern` * :c:data:`psi_occ_pattern_hii` * :c:data:`psi_s2` * :c:data:`psi_selectors` * :c:data:`psi_selectors_coef` * :c:data:`psi_selectors_coef_transp` * :c:data:`psi_selectors_diag_h_mat` * :c:data:`psi_selectors_size` * :c:data:`pt2_cw` * :c:data:`pt2_e0_denominator` * :c:data:`pt2_f` * :c:data:`pt2_iterations` * :c:data:`pt2_j` * :c:data:`pt2_max` * :c:data:`pt2_mindetinfirstteeth` * :c:data:`pt2_n_0` * :c:data:`pt2_n_tasks` * :c:data:`pt2_n_tasks_max` * :c:data:`pt2_n_teeth` * :c:data:`pt2_r` * :c:data:`pt2_relative_error` * :c:data:`pt2_stoch_istate` * :c:data:`pt2_u` * :c:data:`pt2_u_0` * :c:data:`pt2_w` * :c:data:`pt2_w_t` * :c:data:`qp_kill_filename` * :c:data:`qp_max_mem` * :c:data:`qp_run_address` * :c:data:`qp_stop_filename` * :c:data:`qp_stop_variable` * :c:data:`read_ao_integrals_e_n` * :c:data:`read_ao_integrals_kinetic` * :c:data:`read_ao_integrals_overlap` * :c:data:`read_ao_integrals_pseudo` * :c:data:`read_ao_one_e_integrals` * :c:data:`read_ao_two_e_integrals` * :c:data:`read_ao_two_e_integrals_erf` * :c:data:`read_mo_integrals_e_n` * :c:data:`read_mo_integrals_kinetic` * :c:data:`read_mo_integrals_pseudo` * :c:data:`read_mo_one_e_integrals` * :c:data:`read_mo_two_e_integrals` * :c:data:`read_mo_two_e_integrals_erf` * :c:data:`read_nuclear_repulsion` * :c:data:`read_wf` * :c:data:`rec__quicksort` * :c:data:`rec_d_quicksort` * :c:data:`rec_i2_quicksort` * :c:data:`rec_i8_quicksort` * :c:data:`rec_i_quicksort` * :c:data:`ref_bitmask` * :c:data:`ref_bitmask_e_n_energy` * :c:data:`ref_bitmask_energy` * :c:data:`ref_bitmask_energy_aa` * :c:data:`ref_bitmask_energy_ab` * :c:data:`ref_bitmask_energy_bb` * :c:data:`ref_bitmask_kinetic_energy` * :c:data:`ref_bitmask_one_e_energy` * :c:data:`ref_bitmask_two_e_energy` * :c:data:`ref_closed_shell_bitmask` * :c:data:`reunion_of_bitmask` * :c:data:`reunion_of_cas_inact_bitmask` * :c:data:`reunion_of_core_inact_act_bitmask` * :c:data:`reunion_of_core_inact_bitmask` * :c:data:`rs_ks_energy` * :c:data:`s2_eig` * :c:data:`s2_matrix_all_dets` * :c:data:`s2_values` * :c:data:`s_half` * :c:data:`s_half_inv` * :c:data:`s_inv` * :c:data:`s_mo_coef` * :c:data:`s_z` * :c:data:`s_z2_sz` * :c:data:`same_xc_func` * :c:data:`scf_algorithm` * :c:data:`scf_density_matrix_ao` * :c:data:`scf_density_matrix_ao_alpha` * :c:data:`scf_density_matrix_ao_beta` * :c:data:`scf_energy` * :c:data:`select_max` * :c:data:`selection_criterion` * :c:data:`selection_criterion_factor` * :c:data:`selection_criterion_min` * :c:data:`selection_weight` * :c:data:`short_range_hartree` * :c:data:`short_range_hartree_operator` * :c:data:`single_exc_bitmask` * :c:data:`singles_alpha_csc` * :c:data:`singles_alpha_csc_idx` * :c:data:`singles_alpha_csc_size` * :c:data:`singles_beta_csc` * :c:data:`singles_beta_csc_idx` * :c:data:`singles_beta_csc_size` * :c:data:`size_select_max` * :c:data:`slater_bragg_radii` * :c:data:`slater_bragg_radii_per_atom` * :c:data:`slater_bragg_radii_per_atom_ua` * :c:data:`slater_bragg_radii_ua` * :c:data:`slater_bragg_type_inter_distance` * :c:data:`slater_bragg_type_inter_distance_ua` * :c:data:`state_average_weight` * :c:data:`state_following` * :c:data:`target_energy` * :c:data:`theta_angular_integration_lebedev` * :c:data:`thresh_scf` * :c:data:`threshold_davidson` * :c:data:`threshold_diis` * :c:data:`threshold_diis_nonzero` * :c:data:`threshold_generators` * :c:data:`threshold_selectors` * :c:data:`trace_potential_xc` * :c:data:`trace_v_h` * :c:data:`trace_v_hxc` * :c:data:`trace_v_xc` * :c:data:`trace_v_xc_new` * :c:data:`transpose` * :c:data:`two_e_energy` * :c:data:`unpaired_alpha_electrons` * :c:data:`used_weight` * :c:data:`var_pt2_ratio` * :c:data:`variance_max` * :c:data:`virt_bitmask` * :c:data:`virt_bitmask_4` * :c:data:`weight_at_r` * :c:data:`weight_occ_pattern` * :c:data:`weights_angular_integration_lebedev` * :c:data:`weights_angular_points` * :c:data:`write_ao_integrals_e_n` * :c:data:`write_ao_integrals_kinetic` * :c:data:`write_ao_integrals_overlap` * :c:data:`write_ao_integrals_pseudo` * :c:data:`write_ao_one_e_integrals` * :c:data:`write_ao_two_e_integrals` * :c:data:`write_ao_two_e_integrals_erf` * :c:data:`write_mo_integrals_e_n` * :c:data:`write_mo_integrals_kinetic` * :c:data:`write_mo_integrals_pseudo` * :c:data:`write_mo_one_e_integrals` * :c:data:`write_mo_two_e_integrals` * :c:data:`write_mo_two_e_integrals_erf` * :c:data:`write_nuclear_repulsion` * :c:data:`zmq_context` * :c:data:`zmq_lock` * :c:data:`zmq_port_start` * :c:data:`zmq_socket_pair_inproc_address` * :c:data:`zmq_socket_pull_inproc_address` * :c:data:`zmq_socket_pull_tcp_address` * :c:data:`zmq_socket_push_inproc_address` * :c:data:`zmq_socket_push_tcp_address` * :c:data:`zmq_socket_sub_tcp_address` * :c:data:`zmq_state` Index of Subroutines/Functions ------------------------------ * :c:func:`a_coef` * :c:func:`a_operator` * :c:func:`a_operator_two_e` * :c:func:`ac_operator` * :c:func:`ac_operator_two_e` * :c:func:`add_integrals_to_map` * :c:func:`add_integrals_to_map_erf` * :c:func:`add_integrals_to_map_no_exit_34` * :c:func:`add_integrals_to_map_three_indices` * :c:func:`add_poly` * :c:func:`add_poly_multiply` * :c:func:`add_task_to_taskserver` * :c:func:`add_to_selection_buffer` * :c:func:`ao_l4` * :c:func:`ao_ortho_cano_to_ao` * :c:func:`ao_power_index` * :c:func:`ao_to_mo` * :c:func:`ao_two_e_integral` * :c:func:`ao_two_e_integral_erf` * :c:func:`ao_two_e_integral_schwartz_accel` * :c:func:`ao_two_e_integral_schwartz_accel_erf` * :c:func:`ao_two_e_integrals_erf_in_map_collector` * :c:func:`ao_two_e_integrals_erf_in_map_slave` * :c:func:`ao_two_e_integrals_erf_in_map_slave_inproc` * :c:func:`ao_two_e_integrals_erf_in_map_slave_tcp` * :c:func:`ao_two_e_integrals_in_map_collector` * :c:func:`ao_two_e_integrals_in_map_slave` * :c:func:`ao_two_e_integrals_in_map_slave_inproc` * :c:func:`ao_two_e_integrals_in_map_slave_tcp` * :c:func:`ao_value` * :c:func:`apply_excitation` * :c:func:`apply_hole` * :c:func:`apply_holes` * :c:func:`apply_particle` * :c:func:`apply_particles` * :c:func:`apply_rotation` * :c:func:`approx_dble` * :c:func:`b_coef` * :c:func:`berf` * :c:func:`binom_func` * :c:func:`bitstring_to_hexa` * :c:func:`bitstring_to_list` * :c:func:`bitstring_to_list_ab` * :c:func:`bitstring_to_list_in_selection` * :c:func:`bitstring_to_str` * :c:func:`broadcast_chunks_bit_kind` * :c:func:`broadcast_chunks_double` * :c:func:`broadcast_chunks_integer` * :c:func:`broadcast_chunks_integer8` * :c:func:`build_fock_tmp` * :c:func:`cell_function_becke` * :c:func:`check_coherence_functional` * :c:func:`check_mem` * :c:func:`cis` * :c:func:`cisd` * :c:func:`clear_ao_erf_map` * :c:func:`clear_ao_map` * :c:func:`clear_bit_to_integer` * :c:func:`clear_mo_erf_map` * :c:func:`clear_mo_map` * :c:func:`compute_ao_integrals_erf_jl` * :c:func:`compute_ao_integrals_jl` * :c:func:`compute_ao_two_e_integrals` * :c:func:`compute_ao_two_e_integrals_erf` * :c:func:`connect_to_taskserver` * :c:func:`connected_to_ref` * :c:func:`connected_to_ref_by_single` * :c:func:`copy_h_apply_buffer_to_wf` * :c:func:`copy_psi_bilinear_to_psi` * :c:func:`create_guess` * :c:func:`create_microlist` * :c:func:`create_minilist` * :c:func:`create_minilist_find_previous` * :c:func:`create_selection_buffer` * :c:func:`create_wf_of_psi_bilinear_matrix` * :c:func:`damping_scf` * :c:func:`davidson_collector` * :c:func:`davidson_converged` * :c:func:`davidson_diag_hjj_sjj` * :c:func:`davidson_diag_hs2` * :c:func:`davidson_pull_results` * :c:func:`davidson_push_results` * :c:func:`davidson_push_results_async_recv` * :c:func:`davidson_push_results_async_send` * :c:func:`davidson_run_slave` * :c:func:`davidson_slave_inproc` * :c:func:`davidson_slave_tcp` * :c:func:`davidson_slave_work` * :c:func:`dberfda` * :c:func:`dble_fact` * :c:func:`dble_fact_even` * :c:func:`dble_fact_odd` * :c:func:`dble_logfact` * :c:func:`ddfact2` * :c:func:`debug_det` * :c:func:`debug_spindet` * :c:func:`decode_exc` * :c:func:`decode_exc_spin` * :c:func:`delete_selection_buffer` * :c:func:`density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r` * :c:func:`derivative_knowles_function` * :c:func:`det_inf` * :c:func:`det_search_key` * :c:func:`detcmp` * :c:func:`deteq` * :c:func:`diag_h_mat_elem` * :c:func:`diag_h_mat_elem_fock` * :c:func:`diag_h_mat_elem_one_e` * :c:func:`diag_s_mat_elem` * :c:func:`diag_wee_mat_elem` * :c:func:`diagonalize_ci` * :c:func:`diagonalize_h` * :c:func:`disconnect_from_taskserver` * :c:func:`disconnect_from_taskserver_state` * :c:func:`dm_dft_alpha_beta_and_all_aos_at_r` * :c:func:`dm_dft_alpha_beta_at_r` * :c:func:`do_single_excitation` * :c:func:`dpol` * :c:func:`dpold` * :c:func:`dpoldd` * :c:func:`dset_order` * :c:func:`dset_order_big` * :c:func:`dsort` * :c:func:`dump_ao_integrals` * :c:func:`dump_ao_integrals_erf` * :c:func:`dump_mo_integrals` * :c:func:`ec_lda` * :c:func:`ec_lda_sr` * :c:func:`ec_only_lda_sr` * :c:func:`ec_pbe_only` * :c:func:`ec_pbe_sr` * :c:func:`ecorrlr` * :c:func:`ecpw` * :c:func:`end_parallel_job` * :c:func:`end_zmq_pair_socket` * :c:func:`end_zmq_pull_socket` * :c:func:`end_zmq_push_socket` * :c:func:`end_zmq_sub_socket` * :c:func:`end_zmq_to_qp_run_socket` * :c:func:`erf0` * :c:func:`eri` * :c:func:`eri_erf` * :c:func:`ex_lda` * :c:func:`ex_lda_sr` * :c:func:`ex_pbe_sr` * :c:func:`ex_pbe_sr_only` * :c:func:`example_becke_numerical_grid` * :c:func:`example_bitmask` * :c:func:`example_determinants` * :c:func:`example_determinants_psi_det` * :c:func:`extrapolate_data` * :c:func:`f_function_becke` * :c:func:`f_integral` * :c:func:`fact` * :c:func:`fci` * :c:func:`fcidump` * :c:func:`fill_buffer_double` * :c:func:`fill_h_apply_buffer_no_selection` * :c:func:`fill_h_apply_buffer_selection` * :c:func:`filter_connected` * :c:func:`filter_connected_i_h_psi0` * :c:func:`filter_not_connected` * :c:func:`find_rotation` * :c:func:`four_idx_transform` * :c:func:`g0d` * :c:func:`g0dd` * :c:func:`g0f` * :c:func:`gammln` * :c:func:`gammp` * :c:func:`gauleg` * :c:func:`gaussian_product` * :c:func:`gaussian_product_x` * :c:func:`gcf` * :c:func:`generate_all_alpha_beta_det_products` * :c:func:`get_all_spin_doubles` * :c:func:`get_all_spin_doubles_1` * :c:func:`get_all_spin_doubles_2` * :c:func:`get_all_spin_doubles_3` * :c:func:`get_all_spin_doubles_4` * :c:func:`get_all_spin_doubles_n_int` * :c:func:`get_all_spin_singles` * :c:func:`get_all_spin_singles_1` * :c:func:`get_all_spin_singles_2` * :c:func:`get_all_spin_singles_3` * :c:func:`get_all_spin_singles_4` * :c:func:`get_all_spin_singles_and_doubles` * :c:func:`get_all_spin_singles_and_doubles_1` * :c:func:`get_all_spin_singles_and_doubles_2` * :c:func:`get_all_spin_singles_and_doubles_3` * :c:func:`get_all_spin_singles_and_doubles_4` * :c:func:`get_all_spin_singles_and_doubles_n_int` * :c:func:`get_all_spin_singles_n_int` * :c:func:`get_ao_erf_map_size` * :c:func:`get_ao_map_size` * :c:func:`get_ao_two_e_integral` * :c:func:`get_ao_two_e_integral_erf` * :c:func:`get_ao_two_e_integrals` * :c:func:`get_ao_two_e_integrals_erf` * :c:func:`get_ao_two_e_integrals_erf_non_zero` * :c:func:`get_ao_two_e_integrals_non_zero` * :c:func:`get_d0` * :c:func:`get_d1` * :c:func:`get_d2` * :c:func:`get_double_excitation` * :c:func:`get_double_excitation_spin` * :c:func:`get_excitation` * :c:func:`get_excitation_degree` * :c:func:`get_excitation_degree_spin` * :c:func:`get_excitation_degree_vector` * :c:func:`get_excitation_degree_vector_double_alpha_beta` * :c:func:`get_excitation_degree_vector_single` * :c:func:`get_excitation_degree_vector_single_or_exchange` * :c:func:`get_excitation_degree_vector_single_or_exchange_verbose` * :c:func:`get_excitation_spin` * :c:func:`get_index_in_psi_det_alpha_unique` * :c:func:`get_index_in_psi_det_beta_unique` * :c:func:`get_index_in_psi_det_sorted_bit` * :c:func:`get_inverse` * :c:func:`get_mask_phase` * :c:func:`get_mo_erf_map_size` * :c:func:`get_mo_map_size` * :c:func:`get_mo_two_e_integral_erf` * :c:func:`get_mo_two_e_integrals` * :c:func:`get_mo_two_e_integrals_coulomb_ii` * :c:func:`get_mo_two_e_integrals_erf` * :c:func:`get_mo_two_e_integrals_erf_coulomb_ii` * :c:func:`get_mo_two_e_integrals_erf_exch_ii` * :c:func:`get_mo_two_e_integrals_erf_i1j1` * :c:func:`get_mo_two_e_integrals_erf_ij` * :c:func:`get_mo_two_e_integrals_exch_ii` * :c:func:`get_mo_two_e_integrals_i1j1` * :c:func:`get_mo_two_e_integrals_ij` * :c:func:`get_occupation_from_dets` * :c:func:`get_phase` * :c:func:`get_phase_bi` * :c:func:`get_phasemask_bit` * :c:func:`get_pseudo_inverse` * :c:func:`get_s2` * :c:func:`get_single_excitation` * :c:func:`get_single_excitation_from_fock` * :c:func:`get_single_excitation_spin` * :c:func:`get_task_from_taskserver` * :c:func:`get_tasks_from_taskserver` * :c:func:`get_two_e_integral` * :c:func:`get_uj_s2_ui` * :c:func:`getmobiles` * :c:func:`getunitandopen` * :c:func:`give_all_aos_and_grad_and_lapl_at_r` * :c:func:`give_all_aos_and_grad_at_r` * :c:func:`give_all_aos_at_r` * :c:func:`give_all_erf_kl_ao` * :c:func:`give_all_mos_and_grad_and_lapl_at_r` * :c:func:`give_all_mos_and_grad_at_r` * :c:func:`give_all_mos_at_r` * :c:func:`give_explicit_poly_and_gaussian` * :c:func:`give_explicit_poly_and_gaussian_double` * :c:func:`give_explicit_poly_and_gaussian_x` * :c:func:`give_polynom_mult_center_x` * :c:func:`give_polynomial_mult_center_one_e` * :c:func:`gpw` * :c:func:`grad_rho_ab_to_grad_rho_oc` * :c:func:`gser` * :c:func:`h_apply_cis` * :c:func:`h_apply_cis_diexc` * :c:func:`h_apply_cis_diexcorg` * :c:func:`h_apply_cis_diexcp` * :c:func:`h_apply_cis_monoexc` * :c:func:`h_apply_cisd` * :c:func:`h_apply_cisd_diexc` * :c:func:`h_apply_cisd_diexcorg` * :c:func:`h_apply_cisd_diexcp` * :c:func:`h_apply_cisd_monoexc` * :c:func:`h_s2_u_0_nstates_openmp` * :c:func:`h_s2_u_0_nstates_openmp_work` * :c:func:`h_s2_u_0_nstates_openmp_work_1` * :c:func:`h_s2_u_0_nstates_openmp_work_2` * :c:func:`h_s2_u_0_nstates_openmp_work_3` * :c:func:`h_s2_u_0_nstates_openmp_work_4` * :c:func:`h_s2_u_0_nstates_openmp_work_n_int` * :c:func:`h_s2_u_0_nstates_zmq` * :c:func:`h_s2_u_0_two_e_nstates_openmp` * :c:func:`h_s2_u_0_two_e_nstates_openmp_work` * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` * :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` * :c:func:`hcore_guess` * :c:func:`heap_dsort` * :c:func:`heap_dsort_big` * :c:func:`heap_i2sort` * :c:func:`heap_i2sort_big` * :c:func:`heap_i8sort` * :c:func:`heap_i8sort_big` * :c:func:`heap_isort` * :c:func:`heap_isort_big` * :c:func:`heap_sort` * :c:func:`heap_sort_big` * :c:func:`hermite` * :c:func:`huckel_guess` * :c:func:`i2set_order` * :c:func:`i2set_order_big` * :c:func:`i2sort` * :c:func:`i8set_order` * :c:func:`i8set_order_big` * :c:func:`i8sort` * :c:func:`i_h_j` * :c:func:`i_h_j_double_alpha_beta` * :c:func:`i_h_j_double_spin` * :c:func:`i_h_j_mono_spin_one_e` * :c:func:`i_h_j_one_e` * :c:func:`i_h_j_s2` * :c:func:`i_h_j_single_spin` * :c:func:`i_h_j_two_e` * :c:func:`i_h_j_verbose` * :c:func:`i_h_psi` * :c:func:`i_h_psi_minilist` * :c:func:`i_s2_psi_minilist` * :c:func:`i_wee_j_single` * :c:func:`i_x1_pol_mult` * :c:func:`initialize_bitmask_to_restart_ones` * :c:func:`initialize_mo_coef_begin_iteration` * :c:func:`insert_into_ao_integrals_erf_map` * :c:func:`insert_into_ao_integrals_map` * :c:func:`insertion_dsort` * :c:func:`insertion_dsort_big` * :c:func:`insertion_i2sort` * :c:func:`insertion_i2sort_big` * :c:func:`insertion_i8sort` * :c:func:`insertion_i8sort_big` * :c:func:`insertion_isort` * :c:func:`insertion_isort_big` * :c:func:`insertion_sort` * :c:func:`insertion_sort_big` * :c:func:`int_gaus_pol` * :c:func:`integrale_new` * :c:func:`integrale_new_erf` * :c:func:`is_a_1h` * :c:func:`is_a_1h1p` * :c:func:`is_a_1h2p` * :c:func:`is_a_1p` * :c:func:`is_a_2h` * :c:func:`is_a_2h1p` * :c:func:`is_a_2p` * :c:func:`is_a_two_holes_two_particles` * :c:func:`is_connected_to` * :c:func:`is_connected_to_by_single` * :c:func:`is_i_in_virtual` * :c:func:`is_in_wavefunction` * :c:func:`is_spin_flip_possible` * :c:func:`is_the_hole_in_det` * :c:func:`is_the_particl_in_det` * :c:func:`iset_order` * :c:func:`iset_order_big` * :c:func:`isort` * :c:func:`knowles_function` * :c:func:`ks_scf` * :c:func:`lapack_diag` * :c:func:`lapack_diagd` * :c:func:`list_to_bitstring` * :c:func:`load_ao_integrals` * :c:func:`load_ao_integrals_erf` * :c:func:`load_mo_integrals` * :c:func:`load_mo_integrals_erf` * :c:func:`logfact` * :c:func:`lowercase` * :c:func:`make_s2_eigenfunction` * :c:func:`make_selection_buffer_s2` * :c:func:`map_load_from_disk` * :c:func:`map_save_to_disk` * :c:func:`memory_of_double` * :c:func:`memory_of_int` * :c:func:`merge_selection_buffers` * :c:func:`mix_mo_jk` * :c:func:`mo_as_eigvectors_of_mo_matrix` * :c:func:`mo_as_svd_vectors_of_mo_matrix` * :c:func:`mo_as_svd_vectors_of_mo_matrix_eig` * :c:func:`mo_to_ao` * :c:func:`mo_to_ao_no_overlap` * :c:func:`mo_two_e_integral` * :c:func:`mo_two_e_integral_erf` * :c:func:`mo_two_e_integrals_erf_index` * :c:func:`mo_two_e_integrals_index` * :c:func:`modify_bitmasks_for_hole` * :c:func:`modify_bitmasks_for_hole_in_out` * :c:func:`modify_bitmasks_for_particl` * :c:func:`molden` * :c:func:`mpi_print` * :c:func:`multiply_poly` * :c:func:`n_pt_sup` * :c:func:`nai_pol_mult` * :c:func:`nai_pol_mult_erf` * :c:func:`nai_pol_mult_erf_ao` * :c:func:`new_parallel_job` * :c:func:`new_zmq_pair_socket` * :c:func:`new_zmq_pull_socket` * :c:func:`new_zmq_push_socket` * :c:func:`new_zmq_sub_socket` * :c:func:`new_zmq_to_qp_run_socket` * :c:func:`normalize` * :c:func:`number_of_holes` * :c:func:`number_of_holes_verbose` * :c:func:`number_of_particles` * :c:func:`number_of_particles_verbose` * :c:func:`occ_pattern_of_det` * :c:func:`occ_pattern_search_key` * :c:func:`occ_pattern_to_dets` * :c:func:`occ_pattern_to_dets_size` * :c:func:`ortho_canonical` * :c:func:`ortho_lowdin` * :c:func:`ortho_qr` * :c:func:`ortho_qr_unblocked` * :c:func:`orthonormalize_mos` * :c:func:`overlap_bourrin_deriv_x` * :c:func:`overlap_bourrin_dipole` * :c:func:`overlap_bourrin_spread` * :c:func:`overlap_bourrin_x` * :c:func:`overlap_gaussian_x` * :c:func:`overlap_x_abs` * :c:func:`past_d1` * :c:func:`past_d2` * :c:func:`perturb_buffer_by_mono_dummy` * :c:func:`perturb_buffer_by_mono_epstein_nesbet` * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2` * :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag` * :c:func:`perturb_buffer_by_mono_moller_plesset` * :c:func:`perturb_buffer_by_mono_qdpt` * :c:func:`perturb_buffer_dummy` * :c:func:`perturb_buffer_epstein_nesbet` * :c:func:`perturb_buffer_epstein_nesbet_2x2` * :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` * :c:func:`perturb_buffer_moller_plesset` * :c:func:`perturb_buffer_qdpt` * :c:func:`primitive_value` * :c:func:`print_ci_vectors` * :c:func:`print_det` * :c:func:`print_e_conv` * :c:func:`print_extrapolated_energy` * :c:func:`print_generators_bitmasks_holes` * :c:func:`print_generators_bitmasks_holes_for_one_generator` * :c:func:`print_generators_bitmasks_particles` * :c:func:`print_generators_bitmasks_particles_for_one_generator` * :c:func:`print_memory_usage` * :c:func:`print_spindet` * :c:func:`print_summary` * :c:func:`print_wf` * :c:func:`provide_all_mo_integrals_erf` * :c:func:`provide_everything` * :c:func:`pt2` * :c:func:`pt2_collector` * :c:func:`pt2_dummy` * :c:func:`pt2_epstein_nesbet` * :c:func:`pt2_epstein_nesbet_2x2` * :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag` * :c:func:`pt2_find_sample` * :c:func:`pt2_find_sample_lr` * :c:func:`pt2_moller_plesset` * :c:func:`pt2_qdpt` * :c:func:`pt2_slave_inproc` * :c:func:`pull_pt2` * :c:func:`pull_pt2_results` * :c:func:`pull_selection_results` * :c:func:`push_integrals` * :c:func:`push_pt2` * :c:func:`push_pt2_results` * :c:func:`push_pt2_results_async_recv` * :c:func:`push_pt2_results_async_send` * :c:func:`push_selection_results` * :c:func:`qp_stop` * :c:func:`qrpa` * :c:func:`qrpad` * :c:func:`qrpadd` * :c:func:`quick_dsort` * :c:func:`quick_i2sort` * :c:func:`quick_i8sort` * :c:func:`quick_isort` * :c:func:`quick_sort` * :c:func:`read_dets` * :c:func:`recentered_poly2` * :c:func:`remove_duplicates_in_psi_det` * :c:func:`remove_duplicates_in_selection_buffer` * :c:func:`remove_small_contributions` * :c:func:`reorder_core_orb` * :c:func:`reset_zmq_addresses` * :c:func:`resident_memory` * :c:func:`resize_h_apply_buffer` * :c:func:`rho_ab_to_rho_oc` * :c:func:`rho_oc_to_rho_ab` * :c:func:`rint` * :c:func:`rint1` * :c:func:`rint_large_n` * :c:func:`rint_sum` * :c:func:`rinteg` * :c:func:`rintgauss` * :c:func:`roothaan_hall_scf` * :c:func:`routine` * :c:func:`routine_e_conv` * :c:func:`routine_example_psi_det` * :c:func:`routine_save_one_e_dm` * :c:func:`rs_ks_scf` * :c:func:`run` * :c:func:`run_cipsi` * :c:func:`run_pt2_slave` * :c:func:`run_pt2_slave_large` * :c:func:`run_pt2_slave_small` * :c:func:`run_selection_slave` * :c:func:`run_slave_cipsi` * :c:func:`run_slave_main` * :c:func:`run_stochastic_cipsi` * :c:func:`s2_u_0` * :c:func:`s2_u_0_nstates` * :c:func:`sabpartial` * :c:func:`save_energy` * :c:func:`save_erf_two_e_integrals_ao` * :c:func:`save_erf_two_e_integrals_mo` * :c:func:`save_erf_two_e_ints_ao_into_ints_ao` * :c:func:`save_erf_two_e_ints_mo_into_ints_mo` * :c:func:`save_iterations` * :c:func:`save_mos` * :c:func:`save_mos_truncated` * :c:func:`save_natorb` * :c:func:`save_natural_mos` * :c:func:`save_one_e_dm` * :c:func:`save_ortho_mos` * :c:func:`save_ref_determinant` * :c:func:`save_wavefunction` * :c:func:`save_wavefunction_general` * :c:func:`save_wavefunction_specified` * :c:func:`save_wavefunction_truncated` * :c:func:`save_wavefunction_unsorted` * :c:func:`scf` * :c:func:`select_connected` * :c:func:`select_singles_and_doubles` * :c:func:`selection_collector` * :c:func:`selection_slave_inproc` * :c:func:`set_bit_to_integer` * :c:func:`set_bitmask_hole_as_input` * :c:func:`set_bitmask_particl_as_input` * :c:func:`set_natural_mos` * :c:func:`set_order` * :c:func:`set_order_big` * :c:func:`single_excitation_wee` * :c:func:`sort` * :c:func:`sort_dets_ab` * :c:func:`sort_dets_ab_v` * :c:func:`sort_dets_ba_v` * :c:func:`sort_dets_by_det_search_key` * :c:func:`sort_selection_buffer` * :c:func:`sorted_dnumber` * :c:func:`sorted_i2number` * :c:func:`sorted_i8number` * :c:func:`sorted_inumber` * :c:func:`sorted_number` * :c:func:`spin_det_search_key` * :c:func:`splash_pq` * :c:func:`spot_isinwf` * :c:func:`step_function_becke` * :c:func:`svd` * :c:func:`switch_qp_run_to_master` * :c:func:`tamiser` * :c:func:`task_done_to_taskserver` * :c:func:`tasks_done_to_taskserver` * :c:func:`testteethbuilding` * :c:func:`total_memory` * :c:func:`two_e_integrals_index` * :c:func:`two_e_integrals_index_reverse` * :c:func:`u_0_h_u_0` * :c:func:`u_0_h_u_0_two_e` * :c:func:`u_0_s2_u_0` * :c:func:`u_dot_u` * :c:func:`u_dot_v` * :c:func:`v_e_n` * :c:func:`v_grad_rho_oc_to_v_grad_rho_ab` * :c:func:`v_phi` * :c:func:`v_r` * :c:func:`v_rho_ab_to_v_rho_oc` * :c:func:`v_rho_oc_to_v_rho_ab` * :c:func:`v_theta` * :c:func:`vcorrlr` * :c:func:`wait_for_next_state` * :c:func:`wait_for_state` * :c:func:`wait_for_states` * :c:func:`wall_time` * :c:func:`wallis` * :c:func:`wf_of_psi_bilinear_matrix` * :c:func:`write_bool` * :c:func:`write_double` * :c:func:`write_git_log` * :c:func:`write_int` * :c:func:`write_integrals_erf` * :c:func:`write_spindeterminants` * :c:func:`write_time` * :c:func:`zmq_abort` * :c:func:`zmq_delete_task` * :c:func:`zmq_delete_task_async_recv` * :c:func:`zmq_delete_task_async_send` * :c:func:`zmq_delete_tasks` * :c:func:`zmq_delete_tasks_async_recv` * :c:func:`zmq_delete_tasks_async_send` * :c:func:`zmq_get8_dvector` * :c:func:`zmq_get8_ivector` * :c:func:`zmq_get_dmatrix` * :c:func:`zmq_get_dvector` * :c:func:`zmq_get_i8matrix` * :c:func:`zmq_get_imatrix` * :c:func:`zmq_get_int` * :c:func:`zmq_get_int_nompi` * :c:func:`zmq_get_ivector` * :c:func:`zmq_get_n_det` * :c:func:`zmq_get_n_det_alpha_unique` * :c:func:`zmq_get_n_det_beta_unique` * :c:func:`zmq_get_n_det_generators` * :c:func:`zmq_get_n_det_selectors` * :c:func:`zmq_get_n_states` * :c:func:`zmq_get_n_states_diag` * :c:func:`zmq_get_psi` * :c:func:`zmq_get_psi_bilinear` * :c:func:`zmq_get_psi_bilinear_matrix_columns` * :c:func:`zmq_get_psi_bilinear_matrix_order` * :c:func:`zmq_get_psi_bilinear_matrix_rows` * :c:func:`zmq_get_psi_bilinear_matrix_values` * :c:func:`zmq_get_psi_coef` * :c:func:`zmq_get_psi_det` * :c:func:`zmq_get_psi_det_alpha_unique` * :c:func:`zmq_get_psi_det_beta_unique` * :c:func:`zmq_get_psi_det_size` * :c:func:`zmq_get_psi_notouch` * :c:func:`zmq_port` * :c:func:`zmq_pt2` * :c:func:`zmq_put8_dvector` * :c:func:`zmq_put8_ivector` * :c:func:`zmq_put_dmatrix` * :c:func:`zmq_put_dvector` * :c:func:`zmq_put_i8matrix` * :c:func:`zmq_put_imatrix` * :c:func:`zmq_put_int` * :c:func:`zmq_put_ivector` * :c:func:`zmq_put_n_det` * :c:func:`zmq_put_n_det_alpha_unique` * :c:func:`zmq_put_n_det_beta_unique` * :c:func:`zmq_put_n_det_generators` * :c:func:`zmq_put_n_det_selectors` * :c:func:`zmq_put_n_states` * :c:func:`zmq_put_n_states_diag` * :c:func:`zmq_put_psi` * :c:func:`zmq_put_psi_bilinear` * :c:func:`zmq_put_psi_bilinear_matrix_columns` * :c:func:`zmq_put_psi_bilinear_matrix_order` * :c:func:`zmq_put_psi_bilinear_matrix_rows` * :c:func:`zmq_put_psi_bilinear_matrix_values` * :c:func:`zmq_put_psi_coef` * :c:func:`zmq_put_psi_det` * :c:func:`zmq_put_psi_det_alpha_unique` * :c:func:`zmq_put_psi_det_beta_unique` * :c:func:`zmq_put_psi_det_size` * :c:func:`zmq_selection` * :c:func:`zmq_set_running`