Index of Providers ------------------ .. hlist:: * :c:data:`abs_psi_coef_max` * :c:data:`abs_psi_coef_min` * :c:data:`absolute_eig` * :c:data:`act_2_rdm_aa_mo` * :c:data:`act_2_rdm_ab_mo` * :c:data:`act_2_rdm_bb_mo` * :c:data:`act_2_rdm_spin_trace_mo` * :c:data:`act_2_rdm_trans_spin_trace_mo` * :c:data:`act_bitmask` * :c:data:`act_mos_in_r_array` * :c:data:`act_mos_in_r_array_transp` * :c:data:`act_mos_opt` * :c:data:`adaptive_pt2_max` * :c:data:`aijpqcontainer` * :c:data:`aijpqmatrixdimslist` * :c:data:`all_shells_closed` * :c:data:`alpha_dens_kin_in_r` * :c:data:`alpha_knowles` * :c:data:`angular_quadrature_points` * :c:data:`angular_quadrature_points_extra` * :c:data:`ao_2e_cgtos_schwartz` * :c:data:`ao_2e_cosgtos_schwartz` * :c:data:`ao_abs_int_grid` * :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_cholesky_threshold` * :c:data:`ao_coef` * :c:data:`ao_coef_cgtos_norm_ord_transp` * :c:data:`ao_coef_norm_cgtos` * :c:data:`ao_coef_norm_cgtos_ord` * :c:data:`ao_coef_norm_cosgtos` * :c:data:`ao_coef_norm_ord_cosgtos` * :c:data:`ao_coef_norm_ord_transp_cosgtos` * :c:data:`ao_coef_normalization_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_cgtos_x` * :c:data:`ao_deriv2_cgtos_y` * :c:data:`ao_deriv2_cgtos_z` * :c:data:`ao_deriv2_cosgtos_x` * :c:data:`ao_deriv2_cosgtos_y` * :c:data:`ao_deriv2_cosgtos_z` * :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_sa` * :c:data:`ao_effective_one_e_potential_without_kin` * :c:data:`ao_effective_one_e_potential_without_kin_sa` * :c:data:`ao_expo` * :c:data:`ao_expo_cgtos_ord` * :c:data:`ao_expo_cgtos_ord_transp` * :c:data:`ao_expo_im` * :c:data:`ao_expo_ord_cosgtos` * :c:data:`ao_expo_ord_transp_cosgtos` * :c:data:`ao_expo_ordered` * :c:data:`ao_expo_ordered_transp` * :c:data:`ao_expo_ordered_transp_per_nucl` * :c:data:`ao_expo_phase` * :c:data:`ao_expo_phase_ord` * :c:data:`ao_expo_phase_ord_transp` * :c:data:`ao_expo_pw` * :c:data:`ao_expo_pw_ord` * :c:data:`ao_expo_pw_ord_transp` * :c:data:`ao_expoim_cosgtos` * :c:data:`ao_first_of_shell` * :c:data:`ao_integrals_cache` * :c:data:`ao_integrals_cache_max` * :c:data:`ao_integrals_cache_min` * :c:data:`ao_integrals_cache_periodic` * :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_cgtos` * :c:data:`ao_integrals_n_e_cosgtos` * :c:data:`ao_integrals_n_e_imag` * :c:data:`ao_integrals_n_e_per_atom` * :c:data:`ao_integrals_pt_chrg` * :c:data:`ao_integrals_threshold` * :c:data:`ao_kinetic_integrals` * :c:data:`ao_kinetic_integrals_cgtos` * :c:data:`ao_kinetic_integrals_cosgtos` * :c:data:`ao_kinetic_integrals_imag` * :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_normalized` * :c:data:`ao_nucl` * :c:data:`ao_num` * :c:data:`ao_one_e_integrals` * :c:data:`ao_one_e_integrals_diag` * :c:data:`ao_one_e_integrals_from_mo` * :c:data:`ao_one_e_integrals_imag` * :c:data:`ao_one_e_integrals_threshold` * :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_abs_grid` * :c:data:`ao_overlap_cgtos` * :c:data:`ao_overlap_cgtos_x` * :c:data:`ao_overlap_cgtos_y` * :c:data:`ao_overlap_cgtos_z` * :c:data:`ao_overlap_complex` * :c:data:`ao_overlap_cosgtos` * :c:data:`ao_overlap_cosgtos_x` * :c:data:`ao_overlap_cosgtos_y` * :c:data:`ao_overlap_cosgtos_z` * :c:data:`ao_overlap_imag` * :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_prod_abs_r` * :c:data:`ao_prod_center` * :c:data:`ao_prod_dist_grid` * :c:data:`ao_prod_sigma` * :c:data:`ao_pseudo_integrals` * :c:data:`ao_pseudo_integrals_local` * :c:data:`ao_pseudo_integrals_non_local` * :c:data:`ao_shell` * :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_alpha_chol` * :c:data:`ao_two_e_integral_beta` * :c:data:`ao_two_e_integral_beta_chol` * :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_d_vc_alpha_pbe_w` * :c:data:`aos_d_vc_alpha_sr_pbe_w` * :c:data:`aos_d_vc_beta_pbe_w` * :c:data:`aos_d_vc_beta_sr_pbe_w` * :c:data:`aos_d_vx_alpha_pbe_w` * :c:data:`aos_d_vx_alpha_sr_pbe_w` * :c:data:`aos_d_vx_beta_pbe_w` * :c:data:`aos_d_vx_beta_sr_pbe_w` * :c:data:`aos_d_vxc_alpha_pbe_w` * :c:data:`aos_d_vxc_alpha_sr_pbe_w` * :c:data:`aos_d_vxc_beta_pbe_w` * :c:data:`aos_d_vxc_beta_sr_pbe_w` * :c:data:`aos_grad_in_r_array` * :c:data:`aos_grad_in_r_array_extra` * :c:data:`aos_grad_in_r_array_transp` * :c:data:`aos_grad_in_r_array_transp_3` * :c:data:`aos_grad_in_r_array_transp_bis` * :c:data:`aos_in_r_array` * :c:data:`aos_in_r_array_extra` * :c:data:`aos_in_r_array_extra_transp` * :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_beta_lda_w` * :c:data:`aos_sr_vx_alpha_lda_w` * :c:data:`aos_sr_vx_beta_lda_w` * :c:data:`aos_sr_vxc_alpha_lda_w` * :c:data:`aos_sr_vxc_beta_lda_w` * :c:data:`aos_vc_alpha_lda_w` * :c:data:`aos_vc_alpha_pbe_w` * :c:data:`aos_vc_alpha_sr_pbe_w` * :c:data:`aos_vc_beta_lda_w` * :c:data:`aos_vc_beta_pbe_w` * :c:data:`aos_vc_beta_sr_pbe_w` * :c:data:`aos_vx_alpha_lda_w` * :c:data:`aos_vx_alpha_pbe_w` * :c:data:`aos_vx_alpha_sr_pbe_w` * :c:data:`aos_vx_beta_lda_w` * :c:data:`aos_vx_beta_pbe_w` * :c:data:`aos_vx_beta_sr_pbe_w` * :c:data:`aos_vxc_alpha_lda_w` * :c:data:`aos_vxc_alpha_pbe_w` * :c:data:`aos_vxc_alpha_sr_pbe_w` * :c:data:`aos_vxc_beta_lda_w` * :c:data:`aos_vxc_beta_pbe_w` * :c:data:`aos_vxc_beta_sr_pbe_w` * :c:data:`attachment_numbers_sorted` * :c:data:`attachment_orbitals` * :c:data:`au_to_d` * :c:data:`average_on_top` * :c:data:`avoid_saddle` * :c:data:`backend` * :c:data:`banned_excitation` * :c:data:`barycentric_electronic_energy` * :c:data:`basis` * :c:data:`basis_mos_in_r_array` * :c:data:`basis_nucleus_index` * :c:data:`bavard` * :c:data:`best_overlap_casscf` * :c:data:`best_vector_ovrlp_casscf` * :c:data:`beta_dens_kin_in_r` * :c:data:`bielec_pqxx_array` * :c:data:`bielec_pqxx_no_array` * :c:data:`bielec_pxxq_array` * :c:data:`bielec_pxxq_no_array` * :c:data:`bielecci` * :c:data:`bielecci_no` * :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:`calc_dipole_moment` * :c:data:`calc_energy_components` * :c:data:`calc_osc_str` * :c:data:`calc_tr_dipole_moment` * :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:`center_of_mass` * :c:data:`cfg_nsomo_max` * :c:data:`cfg_seniority_index` * :c:data:`cholesky_ao` * :c:data:`cholesky_ao_num` * :c:data:`cholesky_ao_transp` * :c:data:`cholesky_mo` * :c:data:`cholesky_mo_num` * :c:data:`cholesky_mo_transp` * :c:data:`cholesky_no_1_idx_transp` * :c:data:`cholesky_no_2_idx_transp` * :c:data:`cholesky_no_total_transp` * :c:data:`cholesky_semi_mo_transp_simple` * :c:data:`ci_eigenvectors` * :c:data:`ci_electronic_energy` * :c:data:`ci_energy` * :c:data:`ci_energy_no_diag` * :c:data:`ci_s2` * :c:data:`closed_shell_ref_bitmask` * :c:data:`coef_hf_selector` * :c:data:`colsmax` * :c:data:`core_bitmask` * :c:data:`core_density` * :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_act_mos_grad_in_r_array` * :c:data:`core_inact_act_mos_in_r_array` * :c:data:`core_inact_act_mos_in_r_array_transp` * :c:data:`core_inact_act_v_kl_contracted` * :c:data:`core_inact_virt_bitmask` * :c:data:`core_mos_in_r_array` * :c:data:`core_mos_in_r_array_transp` * :c:data:`correlation_energy_ratio_max` * :c:data:`correlation_functional` * :c:data:`criterion_casscf` * :c:data:`csf_based` * :c:data:`d0tu` * :c:data:`d0tu_alpha_ao` * :c:data:`d0tu_beta_ao` * :c:data:`damping_for_rs_dft` * :c:data:`data_energy_proj` * :c:data:`data_energy_var` * :c:data:`data_one_e_dm_alpha_ao` * :c:data:`data_one_e_dm_alpha_mo` * :c:data:`data_one_e_dm_beta_ao` * :c:data:`data_one_e_dm_beta_mo` * :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_configuration` * :c:data:`dettachment_numbers_sorted` * :c:data:`dettachment_orbitals` * :c:data:`dettocsftransformationmatrix` * :c:data:`dft_type` * :c:data:`diag_algorithm` * :c:data:`diag_hess_cas` * :c:data:`diagonal_h_matrix_on_psi_det` * :c:data:`difference_dm` * :c:data:`difference_dm_eigval` * :c:data:`difference_dm_eigvect` * :c:data:`dim_list_act_orb` * :c:data:`dim_list_core_inact_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:`dim_n_max_overlap` * :c:data:`disk_based_davidson` * :c:data:`distributed_davidson` * :c:data:`do_ao_cholesky` * :c:data:`do_ddci` * :c:data:`do_direct_integrals` * :c:data:`do_mo_cholesky` * :c:data:`do_mom` * :c:data:`do_only_1h1p` * :c:data:`do_only_cas` * :c:data:`do_ormas` * :c:data:`do_pseudo` * :c:data:`do_pt2` * :c:data:`do_signed_mono_excitation` * :c:data:`do_spinfree_mono_excitation` * :c:data:`dominant_cfg` * :c:data:`dominant_det` * :c:data:`dominant_dets_of_cfgs` * :c:data:`double_exc_bitmask` * :c:data:`double_index_selectors` * :c:data:`dr_radial_extra_integral` * :c:data:`dr_radial_integral` * :c:data:`dressed_column_idx` * :c:data:`dressing_column_h` * :c:data:`dressing_column_s` * :c:data:`dressing_delta` * :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:`ecore` * :c:data:`ecore_bis` * :c:data:`effective_alpha_dm` * :c:data:`effective_beta_dm` * :c:data:`effective_one_e_potential` * :c:data:`effective_one_e_potential_sa` * :c:data:`effective_one_e_potential_without_kin` * :c:data:`effective_one_e_potential_without_kin_sa` * :c:data:`effective_spin_dm` * :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_alpha_num_grid_becke` * :c:data:`elec_beta_num` * :c:data:`elec_beta_num_grid_becke` * :c:data:`elec_num` * :c:data:`elec_num_grid_becke` * :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_improvement` * :c:data:`energy_iterations` * :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:`eone` * :c:data:`eone_bis` * :c:data:`etwo` * :c:data:`etwo_bis` * :c:data:`etwo_ter` * :c:data:`exc_degree_per_selectors` * :c:data:`exchange_functional` * :c:data:`excit` * :c:data:`excit_class` * :c:data:`excitation_alpha_max` * :c:data:`excitation_beta_max` * :c:data:`excitation_max` * :c:data:`excitation_ref` * :c:data:`expected_s2` * :c:data:`export_ao_one_e_ints` * :c:data:`export_ao_two_e_ints` * :c:data:`export_ao_two_e_ints_cholesky` * :c:data:`export_basis` * :c:data:`export_mo_one_e_ints` * :c:data:`export_mo_two_e_ints` * :c:data:`export_mo_two_e_ints_cholesky` * :c:data:`export_mos` * :c:data:`export_rdm` * :c:data:`extra_e_contrib_density` * :c:data:`extra_grid_type_sgn` * :c:data:`extra_rad_grid_type` * :c:data:`extrapolate_fock_matrix` * :c:data:`extrapolated_energy` * :c:data:`ezfio_filename` * :c:data:`ezfio_work_dir` * :c:data:`ezfio_work_dir_pid` * :c:data:`f_hf_cholesky` * :c:data:`f_hf_cholesky_sparse` * :c:data:`f_hf_cholesky_sparse_bis` * :c:data:`f_psi_cas_ab` * :c:data:`f_psi_cas_ab_old` * :c:data:`f_psi_hf_ab` * :c:data:`fact_inv` * :c:data:`fapq` * :c:data:`fast_2rdm` * :c:data:`file_lock` * :c:data:`final_grid_points` * :c:data:`final_grid_points_extra` * :c:data:`final_grid_points_per_atom` * :c:data:`final_grid_points_transp` * :c:data:`final_weight_at_r` * :c:data:`final_weight_at_r_extra` * :c:data:`final_weight_at_r_vector` * :c:data:`final_weight_at_r_vector_extra` * :c:data:`final_weight_at_r_vector_per_atom` * :c:data:`fipq` * :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:`full_occ_2_rdm_aa_mo` * :c:data:`full_occ_2_rdm_ab_mo` * :c:data:`full_occ_2_rdm_bb_mo` * :c:data:`full_occ_2_rdm_cntrctd` * :c:data:`full_occ_2_rdm_cntrctd_trans` * :c:data:`full_occ_2_rdm_spin_trace_mo` * :c:data:`full_occ_v_kl_cntrctd` * :c:data:`gauleg_t2` * :c:data:`gauleg_w` * :c:data:`general_primitive_integral` * :c:data:`general_primitive_integral_cgtos` * :c:data:`general_primitive_integral_cosgtos` * :c:data:`general_primitive_integral_erf` * :c:data:`generators_bitmask` * :c:data:`gga_sr_type_functionals` * :c:data:`give_cpolynom_mult_center_x` * :c:data:`give_cpolynomial_mult_center_one_e` * :c:data:`give_explicit_cpoly_and_cgaussian` * :c:data:`give_explicit_cpoly_and_cgaussian_x` * :c:data:`global_selection_buffer` * :c:data:`global_selection_buffer_lock` * :c:data:`grad_effective_alpha_dm` * :c:data:`grad_effective_beta_dm` * :c:data:`grad_effective_spin_dm` * :c:data:`grad_total_cas_on_top_density` * :c:data:`gradvec2` * :c:data:`gradvec_old` * :c:data:`grid_atomic_number` * :c:data:`grid_points_extra_per_atom` * :c:data:`grid_points_extra_radial` * :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_core_ri` * :c:data:`h_matrix_all_dets` * :c:data:`h_matrix_cas` * :c:data:`h_matrix_diag_all_dets` * :c:data:`ha_to_ev` * :c:data:`ha_to_j` * :c:data:`ha_to_nm` * :c:data:`hess_cv_cv` * :c:data:`hessdiag` * :c:data:`hessmat` * :c:data:`hessmat_old` * :c:data:`hessmat_peter` * :c:data:`hf_bitmask` * :c:data:`hf_energy` * :c:data:`hf_exchange` * :c:data:`hf_kinetic_energy` * :c:data:`hf_n_e_energy` * :c:data:`hf_one_electron_energy` * :c:data:`hf_two_electron_energy` * :c:data:`i_h_hf_per_selectors` * :c:data:`i_x1_new` * :c:data:`i_x1_new_cgtos` * :c:data:`i_x1_new_cosgtos` * :c:data:`i_x1_pol_mult_a1` * :c:data:`i_x1_pol_mult_a1_cgtos` * :c:data:`i_x1_pol_mult_a1_cosgtos` * :c:data:`i_x1_pol_mult_a2` * :c:data:`i_x1_pol_mult_a2_cgtos` * :c:data:`i_x1_pol_mult_a2_cosgtos` * :c:data:`i_x1_pol_mult_one_e` * :c:data:`i_x1_pol_mult_one_e_cgtos` * :c:data:`i_x1_pol_mult_one_e_cosgtos` * :c:data:`i_x1_pol_mult_recurs` * :c:data:`i_x1_pol_mult_recurs_cgtos` * :c:data:`i_x1_pol_mult_recurs_cosgtos` * :c:data:`i_x2_new` * :c:data:`i_x2_new_cgtos` * :c:data:`i_x2_new_cosgtos` * :c:data:`i_x2_pol_mult` * :c:data:`i_x2_pol_mult_cgtos` * :c:data:`i_x2_pol_mult_cosgtos` * :c:data:`i_x2_pol_mult_one_e` * :c:data:`i_x2_pol_mult_one_e_cgtos` * :c:data:`i_x2_pol_mult_one_e_cosgtos` * :c:data:`idx_cas` * :c:data:`idx_non_cas` * :c:data:`inact_bitmask` * :c:data:`inact_density` * :c:data:`inact_mos_in_r_array` * :c:data:`inact_mos_in_r_array_transp` * :c:data:`inact_virt_bitmask` * :c:data:`index_final_points` * :c:data:`index_final_points_extra` * :c:data:`index_final_points_extra_reverse` * :c:data:`index_final_points_per_atom` * :c:data:`index_final_points_per_atom_reverse` * :c:data:`index_final_points_reverse` * :c:data:`index_holes_bitmask` * :c:data:`index_orb_swap` * :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_cholesky` * :c:data:`io_ao_integrals_kinetic` * :c:data:`io_ao_integrals_n_e` * :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_cholesky` * :c:data:`io_mo_integrals_kinetic` * :c:data:`io_mo_integrals_n_e` * :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:`io_mu_of_r` * :c:data:`io_nuclear_repulsion` * :c:data:`io_two_body_rdm_aa` * :c:data:`io_two_body_rdm_ab` * :c:data:`io_two_body_rdm_bb` * :c:data:`io_two_body_rdm_spin_trace` * :c:data:`is_periodic` * :c:data:`is_zmq_slave` * :c:data:`json_array_close_fmt` * :c:data:`json_array_close_fmtx` * :c:data:`json_array_close_uopen_fmt` * :c:data:`json_array_open_fmt` * :c:data:`json_array_uopen_fmt` * :c:data:`json_dict_close_fmt` * :c:data:`json_dict_close_fmtx` * :c:data:`json_dict_close_uopen_fmt` * :c:data:`json_dict_open_fmt` * :c:data:`json_dict_uopen_fmt` * :c:data:`json_false_fmt` * :c:data:`json_false_fmtx` * :c:data:`json_filename` * :c:data:`json_int_fmt` * :c:data:`json_int_fmtx` * :c:data:`json_real_fmt` * :c:data:`json_real_fmtx` * :c:data:`json_str_fmt` * :c:data:`json_str_fmtx` * :c:data:`json_true_fmt` * :c:data:`json_true_fmtx` * :c:data:`json_unit` * :c:data:`kinetic_density_generalized` * :c:data:`ks_energy` * :c:data:`l_to_character` * :c:data:`lccsd_coef` * :c:data:`lccsd_energies` * :c:data:`level_shift` * :c:data:`level_shift_casscf` * :c:data:`light_speed` * :c:data:`lin_dep_cutoff` * :c:data:`list_act` * :c:data:`list_act_reverse` * :c:data:`list_all_but_del_orb` * :c:data:`list_attachment` * :c:data:`list_basis` * :c:data:`list_core` * :c:data:`list_core_inact` * :c:data:`list_core_inact_act` * :c:data:`list_core_inact_act_reverse` * :c:data:`list_core_inact_reverse` * :c:data:`list_core_reverse` * :c:data:`list_couple_hf_orb_r1` * :c:data:`list_couple_hf_orb_r2` * :c:data:`list_del` * :c:data:`list_del_reverse` * :c:data:`list_dettachment` * :c:data:`list_idx_a_v` * :c:data:`list_idx_c_a` * :c:data:`list_idx_c_v` * :c:data:`list_inact` * :c:data:`list_inact_act` * :c:data:`list_inact_act_reverse` * :c:data:`list_inact_reverse` * :c:data:`list_valence_orb_for_hf` * :c:data:`list_virt` * :c:data:`list_virt_reverse` * :c:data:`lowest_super_ci_coef_mo` * :c:data:`m_knowles` * :c:data:`mat_idx_a_v` * :c:data:`mat_idx_c_a` * :c:data:`mat_idx_c_v` * :c:data:`mat_tmp_dm_super_ci` * :c:data:`max_degree_exc` * :c:data:`max_dim_diis` * :c:data:`max_exc_pert` * :c:data:`max_overlap` * :c:data:`maxdetdimperbf` * :c:data:`mcscf_fock_alpha_ao` * :c:data:`mcscf_fock_alpha_mo` * :c:data:`mcscf_fock_beta_ao` * :c:data:`mcscf_fock_beta_mo` * :c:data:`mcscf_fock_diag_mo` * :c:data:`mcscf_fock_mo` * :c:data:`mo_class` * :c:data:`mo_coef` * :c:data:`mo_coef_aux` * :c:data:`mo_coef_begin_iteration` * :c:data:`mo_coef_imag` * :c:data:`mo_coef_in_ao_ortho_basis` * :c:data:`mo_coef_transp` * :c:data:`mo_deriv_1_x` * :c:data:`mo_deriv_1_y` * :c:data:`mo_deriv_1_z` * :c:data:`mo_dipole_x` * :c:data:`mo_dipole_y` * :c:data:`mo_dipole_z` * :c:data:`mo_grad_ints` * :c:data:`mo_grad_ints_transp` * :c:data:`mo_guess_type` * :c:data:`mo_integrals_cache` * :c:data:`mo_integrals_cache_max` * :c:data:`mo_integrals_cache_min` * :c:data:`mo_integrals_cache_shift` * :c:data:`mo_integrals_cache_size` * :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_pseudo_integrals_local` * :c:data:`mo_pseudo_integrals_non_local` * :c:data:`mo_spread_centered_x` * :c:data:`mo_spread_centered_y` * :c:data:`mo_spread_centered_z` * :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_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_exchange` * :c:data:`mos_grad_in_r_array` * :c:data:`mos_grad_in_r_array_tranp` * :c:data:`mos_grad_in_r_array_transp_3` * :c:data:`mos_grad_in_r_array_transp_bis` * :c:data:`mos_in_r_array` * :c:data:`mos_in_r_array_omp` * :c:data:`mos_in_r_array_transp` * :c:data:`mos_lapl_in_r_array` * :c:data:`mos_lapl_in_r_array_tranp` * :c:data:`mos_times_cholesky_r1` * :c:data:`mos_times_cholesky_r2` * :c:data:`mpi_bit_kind` * :c:data:`mpi_initialized` * :c:data:`mpi_master` * :c:data:`mpi_rank` * :c:data:`mpi_size` * :c:data:`mu_average_prov` * :c:data:`mu_dft_type` * :c:data:`mu_erf` * :c:data:`mu_erf_dft` * :c:data:`mu_grad_rho` * :c:data:`mu_of_r_dft` * :c:data:`mu_of_r_dft_average` * :c:data:`mu_of_r_hf` * :c:data:`mu_of_r_hf_old` * :c:data:`mu_of_r_hf_sparse` * :c:data:`mu_of_r_potential` * :c:data:`mu_of_r_prov` * :c:data:`mu_of_r_psi_cas` * :c:data:`mu_rsc_of_r` * :c:data:`multi_s_deriv_1` * :c:data:`multi_s_dipole_moment` * :c:data:`multi_s_x_deriv_1` * :c:data:`multi_s_x_dipole_moment` * :c:data:`multi_s_x_dipole_moment_eigenval` * :c:data:`multi_s_x_dipole_moment_eigenvec` * :c:data:`multi_s_y_deriv_1` * :c:data:`multi_s_y_dipole_moment` * :c:data:`multi_s_y_dipole_moment_eigenval` * :c:data:`multi_s_y_dipole_moment_eigenvec` * :c:data:`multi_s_z_deriv_1` * :c:data:`multi_s_z_dipole_moment` * :c:data:`multi_s_z_dipole_moment_eigenval` * :c:data:`multi_s_z_dipole_moment_eigenvec` * :c:data:`my_extra_grid_becke` * :c:data:`my_grid_becke` * :c:data:`my_n_pt_a_extra_grid` * :c:data:`my_n_pt_a_grid` * :c:data:`my_n_pt_r_extra_grid` * :c:data:`my_n_pt_r_grid` * :c:data:`n_a_v_prov` * :c:data:`n_act_orb` * :c:data:`n_all_but_del_orb` * :c:data:`n_aos_max` * :c:data:`n_attachment` * :c:data:`n_basis_orb` * :c:data:`n_big_act_orb` * :c:data:`n_c_a_prov` * :c:data:`n_c_v_prov` * :c:data:`n_configuration` * :c:data:`n_core_inact_act_orb` * :c:data:`n_core_inact_orb` * :c:data:`n_core_orb` * :c:data:`n_couple_orb_r1` * :c:data:`n_couple_orb_r2` * :c:data:`n_csf` * :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_max` * :c:data:`n_det_max_full` * :c:data:`n_det_max_opt` * :c:data:`n_det_non_cas` * :c:data:`n_det_print_wf` * :c:data:`n_det_qp_edit` * :c:data:`n_det_selectors` * :c:data:`n_dettachment` * :c:data:`n_dominant_dets_of_cfgs` * :c:data:`n_double_exc_bitmasks` * :c:data:`n_double_selectors` * :c:data:`n_elec_alpha_for_psi_configuration` * :c:data:`n_guess_sx_mat` * :c:data:`n_inact_act_orb` * :c:data:`n_inact_orb` * :c:data:`n_int` * :c:data:`n_it_scf_max` * :c:data:`n_iter` * :c:data:`n_iter_max` * :c:data:`n_max_occ_val_orb_for_hf` * :c:data:`n_max_overlap` * :c:data:`n_occ_val_orb_for_hf` * :c:data:`n_orb_swap` * :c:data:`n_points_extra_final_grid` * :c:data:`n_points_extra_grid_per_atom` * :c:data:`n_points_extra_integration_angular` * :c:data:`n_points_extra_radial_grid` * :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_pts_charge` * :c:data:`n_pts_max_per_atom` * :c:data:`n_pts_per_atom` * :c:data:`n_single_exc_bitmasks` * :c:data:`n_states` * :c:data:`n_states_diag` * :c:data:`n_virt_orb` * :c:data:`nai_pol_mult_cgtos` * :c:data:`nai_pol_mult_erf_with1s` * :c:data:`natorbsci` * :c:data:`natorbsci_mos` * :c:data:`natorbsfci` * :c:data:`nb_it_max_lambda` * :c:data:`nb_it_max_pre_search` * :c:data:`nbfmax` * :c:data:`ncsfmax` * :c:data:`neworbs` * :c:data:`nmo` * :c:data:`nmonoex` * :c:data:`no_core_density` * :c:data:`no_oa_or_av_opt` * :c:data:`norm_grad_vec2` * :c:data:`norm_grad_vec2_tab` * :c:data:`normalize_dm` * :c:data:`nproc` * :c:data:`nsomomax` * :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:`nucleus_shell_num` * :c:data:`occ_act` * :c:data:`occnum` * :c:data:`on_top_cas_mu_r` * :c:data:`on_top_hf_grid` * :c:data:`on_top_hf_mu_r` * :c:data:`one_body_dm_mo_alpha_one_det` * :c:data:`one_body_dm_mo_beta_one_det` * :c:data:`one_e_act_density_alpha` * :c:data:`one_e_act_density_beta` * :c:data:`one_e_act_dm_alpha_mo_for_dft` * :c:data:`one_e_act_dm_beta_mo_for_dft` * :c:data:`one_e_cas_total_density` * :c:data:`one_e_dm_alpha_ao_for_dft` * :c:data:`one_e_dm_alpha_ao_for_dft_no_core` * :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` * :c:data:`one_e_dm_ao_alpha` * :c:data:`one_e_dm_ao_alpha_nstates` * :c:data:`one_e_dm_ao_beta` * :c:data:`one_e_dm_ao_beta_nstates` * :c:data:`one_e_dm_average_alpha_mo_for_dft` * :c:data:`one_e_dm_average_beta_mo_for_dft` * :c:data:`one_e_dm_average_mo_for_dft` * :c:data:`one_e_dm_beta_ao_for_dft` * :c:data:`one_e_dm_beta_ao_for_dft_no_core` * :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_alpha_for_dft_no_core` * :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_beta_for_dft_no_core` * :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:`one_e_stuff_for_pbe` * :c:data:`one_e_tr_dm_mo` * :c:data:`one_e_tr_dm_mo_alpha` * :c:data:`one_e_tr_dm_mo_beta` * :c:data:`one_ints_no` * :c:data:`only_expected_s2` * :c:data:`optimization_max_nb_iter` * :c:data:`optimization_method` * :c:data:`orb_swap` * :c:data:`ormas_bitmask` * :c:data:`ormas_list_orb` * :c:data:`ormas_max_e` * :c:data:`ormas_max_n_orb` * :c:data:`ormas_min_e` * :c:data:`ormas_mstart` * :c:data:`ormas_n_orb` * :c:data:`ormas_n_space` * :c:data:`output_cpu_time_0` * :c:data:`output_wall_time_0` * :c:data:`overlap_cgaussian_xyz` * :c:data:`overlap_states` * :c:data:`overlap_states_inv` * :c:data:`p0tuvx` * :c:data:`p0tuvx_no` * :c:data:`p0tuvx_peter` * :c:data:`phi_angular_integration_lebedev` * :c:data:`planck_cte` * :c:data:`point_charges` * :c:data:`pot_grad_c_alpha_ao_pbe` * :c:data:`pot_grad_c_alpha_ao_sr_pbe` * :c:data:`pot_grad_c_beta_ao_pbe` * :c:data:`pot_grad_c_beta_ao_sr_pbe` * :c:data:`pot_grad_x_alpha_ao_pbe` * :c:data:`pot_grad_x_alpha_ao_sr_pbe` * :c:data:`pot_grad_x_beta_ao_pbe` * :c:data:`pot_grad_x_beta_ao_sr_pbe` * :c:data:`pot_grad_xc_alpha_ao_pbe` * :c:data:`pot_grad_xc_alpha_ao_sr_pbe` * :c:data:`pot_grad_xc_beta_ao_pbe` * :c:data:`pot_grad_xc_beta_ao_sr_pbe` * :c:data:`pot_scal_c_alpha_ao_pbe` * :c:data:`pot_scal_c_alpha_ao_sr_pbe` * :c:data:`pot_scal_c_beta_ao_pbe` * :c:data:`pot_scal_c_beta_ao_sr_pbe` * :c:data:`pot_scal_x_alpha_ao_pbe` * :c:data:`pot_scal_x_alpha_ao_sr_pbe` * :c:data:`pot_scal_x_beta_ao_pbe` * :c:data:`pot_scal_x_beta_ao_sr_pbe` * :c:data:`pot_scal_xc_alpha_ao_pbe` * :c:data:`pot_scal_xc_alpha_ao_sr_pbe` * :c:data:`pot_scal_xc_beta_ao_pbe` * :c:data:`pot_scal_xc_beta_ao_sr_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:`prim_coef` * :c:data:`prim_expo` * :c:data:`prim_normalization_factor` * :c:data:`prim_num` * :c:data:`primitives_normalized` * :c:data:`print_all_transitions` * :c:data:`pruned` * :c:data:`pruning` * :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_sym` * :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_config` * :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_config_data` * :c:data:`psi_configuration` * :c:data:`psi_configuration_hii` * :c:data:`psi_configuration_n_det` * :c:data:`psi_configuration_sorted` * :c:data:`psi_configuration_sorted_order` * :c:data:`psi_configuration_sorted_order_reverse` * :c:data:`psi_configuration_to_psi_det` * :c:data:`psi_configuration_to_psi_det_data` * :c:data:`psi_csf_coef` * :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_two_e_trans` * :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_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_match_weight` * :c:data:`pt2_max` * :c:data:`pt2_min_casscf` * :c:data:`pt2_min_parallel_tasks` * :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_overlap` * :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:`pt_chrg_interaction` * :c:data:`pt_chrg_nuclei_interaction` * :c:data:`pts_charge_coord` * :c:data:`pts_charge_z` * :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:`r_gill` * :c:data:`rad_grid_type` * :c:data:`read_ao_cholesky` * :c:data:`read_ao_integrals_kinetic` * :c:data:`read_ao_integrals_n_e` * :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_cholesky` * :c:data:`read_mo_integrals_kinetic` * :c:data:`read_mo_integrals_n_e` * :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_mu_of_r` * :c:data:`read_nuclear_repulsion` * :c:data:`read_two_body_rdm_aa` * :c:data:`read_two_body_rdm_ab` * :c:data:`read_two_body_rdm_bb` * :c:data:`read_two_body_rdm_spin_trace` * :c:data:`read_wf` * :c:data:`ref_bitmask` * :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_n_e_energy` * :c:data:`ref_bitmask_one_e_energy` * :c:data:`ref_bitmask_two_e_energy` * :c:data:`ref_closed_shell_bitmask` * :c:data:`regular_range_hartree` * :c:data:`regular_range_hartree_operator` * :c:data:`restore_symm` * :c:data:`reunion_of_act_virt_bitmask` * :c:data:`reunion_of_bitmask` * :c:data:`reunion_of_core_inact_act_bitmask` * :c:data:`reunion_of_core_inact_bitmask` * :c:data:`reunion_of_inact_act_bitmask` * :c:data:`rowsmax` * :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_inv_complex` * :c:data:`s_mo_coef` * :c:data:`s_values` * :c:data:`s_z` * :c:data:`s_z2_sz` * :c:data:`same_xc_func` * :c:data:`save_threshold` * :c:data:`save_wf_after_selection` * :c:data:`scal_prod_grad_one_e_dm_ab` * :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_factor` * :c:data:`selection_weight` * :c:data:`seniority_max` * :c:data:`shell_ang_mom` * :c:data:`shell_index` * :c:data:`shell_normalization_factor` * :c:data:`shell_num` * :c:data:`shell_prim_num` * :c:data:`shiftfact_op5_inv` * :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_map` * :c:data:`singles_alpha_csc_size` * :c:data:`singles_beta_csc` * :c:data:`singles_beta_csc_idx` * :c:data:`singles_beta_csc_map` * :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:`small_active_space` * :c:data:`spin_multiplicity` * :c:data:`state_av_act_2_rdm_aa_mo` * :c:data:`state_av_act_2_rdm_ab_mo` * :c:data:`state_av_act_2_rdm_bb_mo` * :c:data:`state_av_act_2_rdm_spin_trace_mo` * :c:data:`state_av_full_occ_2_rdm_aa_mo` * :c:data:`state_av_full_occ_2_rdm_ab_mo` * :c:data:`state_av_full_occ_2_rdm_bb_mo` * :c:data:`state_av_full_occ_2_rdm_spin_trace_mo` * :c:data:`state_average_weight` * :c:data:`state_following` * :c:data:`state_following_casscf` * :c:data:`super_ci_dm` * :c:data:`superci_nat_occ` * :c:data:`superci_natorb` * :c:data:`switch_mo_coef` * :c:data:`sxeigenval` * :c:data:`sxeigenvec` * :c:data:`sxmatrix` * :c:data:`sxvector` * :c:data:`sxvector_lowest` * :c:data:`target_energy` * :c:data:`theta_angular_integration_lebedev` * :c:data:`thresh_casscf` * :c:data:`thresh_cc` * :c:data:`thresh_delta` * :c:data:`thresh_eig` * :c:data:`thresh_extra_grid` * :c:data:`thresh_grid` * :c:data:`thresh_model` * :c:data:`thresh_model_2` * :c:data:`thresh_opt_max_elem_grad` * :c:data:`thresh_overlap_switch` * :c:data:`thresh_rho` * :c:data:`thresh_rho_2` * :c:data:`thresh_scf` * :c:data:`thresh_sym` * :c:data:`thresh_wtg` * :c:data:`thresh_wtg2` * :c:data:`threshold_davidson` * :c:data:`threshold_davidson_from_pt2` * :c:data:`threshold_davidson_pt2` * :c:data:`threshold_diis` * :c:data:`threshold_diis_nonzero` * :c:data:`threshold_generators` * :c:data:`threshold_nonsym_davidson` * :c:data:`threshold_selectors` * :c:data:`total_cas_on_top_density` * :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:`trexio_file` * :c:data:`trexio_filename` * :c:data:`twice_hierarchy_max` * :c:data:`two_e_dm_mo` * :c:data:`two_e_energy` * :c:data:`two_e_int_aa_f` * :c:data:`two_e_int_hf_f` * :c:data:`two_e_int_ia_f` * :c:data:`two_e_int_ii_f` * :c:data:`typ` * :c:data:`umat` * :c:data:`unpaired_alpha_electrons` * :c:data:`use_banned_excitation` * :c:data:`use_cgtos` * :c:data:`use_cosgtos` * :c:data:`use_only_lr` * :c:data:`use_pw` * :c:data:`v_ne_psi_energy` * :c:data:`var_pt2_ratio` * :c:data:`variance_match_weight` * :c:data:`variance_max` * :c:data:`version_avoid_saddle` * :c:data:`version_lambda_search` * :c:data:`virt_bitmask` * :c:data:`virt_bitmask_4` * :c:data:`virt_mos_in_r_array` * :c:data:`virt_mos_in_r_array_transp` * :c:data:`wall_time_core_inact_act_on_top_of_r` * :c:data:`weight_at_r` * :c:data:`weight_at_r_extra` * :c:data:`weight_configuration` * :c:data:`weight_configuration_average` * :c:data:`weight_configuration_average_sorted` * :c:data:`weight_one_e_dm` * :c:data:`weight_selection` * :c:data:`weights_angular_integration_lebedev` * :c:data:`weights_angular_points` * :c:data:`weights_angular_points_extra` * :c:data:`without_diagonal` * :c:data:`write_ao_cholesky` * :c:data:`write_ao_integrals_kinetic` * :c:data:`write_ao_integrals_n_e` * :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_cholesky` * :c:data:`write_mo_integrals_kinetic` * :c:data:`write_mo_integrals_n_e` * :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_mu_of_r` * :c:data:`write_nuclear_repulsion` * :c:data:`write_two_body_rdm_aa` * :c:data:`write_two_body_rdm_ab` * :c:data:`write_two_body_rdm_bb` * :c:data:`write_two_body_rdm_spin_trace` * :c:data:`x_dipole_moment` * :c:data:`y_dipole_moment` * :c:data:`z_dipole_moment` * :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 ------------------------------ .. hlist:: * :c:func:`a_operator` * :c:func:`a_operator_two_e` * :c:func:`ac_operator` * :c:func:`ac_operator_two_e` * :c:func:`act_on_top_on_grid_pt` * :c:func:`add_cpoly` * :c:func:`add_cpoly_multiply` * :c:func:`add_integrals_to_map` * :c:func:`add_integrals_to_map_cholesky` * :c:func:`add_integrals_to_map_erf` * :c:func:`add_poly` * :c:func:`add_poly_multiply` * :c:func:`add_task_to_taskserver` * :c:func:`add_to_selection_buffer` * :c:func:`ao_2e_cgtos_schwartz_accel` * :c:func:`ao_2e_cosgtos_schwartz_accel` * :c:func:`ao_idx2_sq` * :c:func:`ao_idx2_sq_rev` * :c:func:`ao_idx2_tri_key` * :c:func:`ao_idx2_tri_rev_key` * :c:func:`ao_l4` * :c:func:`ao_one_e_integral_zero` * :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_cgtos` * :c:func:`ao_two_e_integral_cosgtos` * :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_integral_zero` * :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_mo_rotation` * :c:func:`apply_particle` * :c:func:`apply_particles` * :c:func:`apply_rotation` * :c:func:`approx_dble` * :c:func:`attachement_orb` * :c:func:`berf` * :c:func:`beta_rs` * :c:func:`bielec_no_basis` * :c:func:`bielec_pqxx` * :c:func:`bielec_pqxx_no` * :c:func:`bielec_pxxq` * :c:func:`bielec_pxxq_no` * :c:func:`binary_search_cfg` * :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:`build_singly_excited_wavefunction` * :c:func:`calc_grad_elem` * :c:func:`calc_hess_elem` * :c:func:`cas_based_density` * :c:func:`cas_based_on_top` * :c:func:`cas_based_on_top_density` * :c:func:`cas_complete` * :c:func:`casscf` * :c:func:`cell_function_becke` * :c:func:`cgaussian_product` * :c:func:`cgaussian_product_x` * :c:func:`check_coherence_functional` * :c:func:`check_mem` * :c:func:`check_sym` * :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:`configuration_of_det` * :c:func:`configuration_search_key` * :c:func:`configuration_to_dets` * :c:func:`configuration_to_dets_size` * :c:func:`configuration_to_dets_tree_addressing` * :c:func:`configuration_to_str` * :c:func:`connect_to_taskserver` * :c:func:`connected_to_hf` * :c:func:`connected_to_ref` * :c:func:`connected_to_ref_by_single` * :c:func:`convertorbidstomodelspaceids` * :c:func:`convertwffromcsftodet` * :c:func:`convertwffromdettocsf` * :c:func:`copy_h_apply_buffer_to_wf` * :c:func:`copy_psi_bilinear_to_psi` * :c:func:`correction_to_on_top_from_ueg` * :c:func:`cpx_erf` * :c:func:`cpx_erf_1` * :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:`crint` * :c:func:`crint_1` * :c:func:`crint_1_vec` * :c:func:`crint_2` * :c:func:`crint_2_vec` * :c:func:`crint_quad_1` * :c:func:`crint_quad_12` * :c:func:`crint_quad_12_vec` * :c:func:`crint_quad_2` * :c:func:`crint_smallz` * :c:func:`crint_smallz_vec` * :c:func:`crint_sum` * :c:func:`d1_norm_inverse_trust_region` * :c:func:`d1_norm_inverse_trust_region_omp` * :c:func:`d1_norm_trust_region` * :c:func:`d1_norm_trust_region_omp` * :c:func:`d2_norm_inverse_trust_region` * :c:func:`d2_norm_inverse_trust_region_omp` * :c:func:`d2_norm_trust_region` * :c:func:`d2_norm_trust_region_omp` * :c:func:`damping_scf` * :c:func:`dav_double_dressed` * :c:func:`davidson_collector` * :c:func:`davidson_csf_collector` * :c:func:`davidson_csf_pull_results` * :c:func:`davidson_csf_push_results` * :c:func:`davidson_csf_push_results_async_send` * :c:func:`davidson_csf_run_slave` * :c:func:`davidson_csf_slave_inproc` * :c:func:`davidson_csf_slave_tcp` * :c:func:`davidson_csf_slave_work` * :c:func:`davidson_diag_csf_hjj` * :c:func:`davidson_diag_h` * :c:func:`davidson_diag_h_csf` * :c:func:`davidson_diag_hjj` * :c:func:`davidson_diag_hjj_sjj` * :c:func:`davidson_diag_hs2` * :c:func:`davidson_diag_nonsym_h` * :c:func:`davidson_diag_nonsym_hjj` * :c:func:`davidson_diag_sx_mat` * :c:func:`davidson_general` * :c:func:`davidson_general_diag_dressed_ext_rout_nonsym_b1space` * :c:func:`davidson_general_ext_rout` * :c:func:`davidson_general_ext_rout_diag_dressed` * :c:func:`davidson_general_ext_rout_dressed` * :c:func:`davidson_general_ext_rout_nonsym_b1space` * :c:func:`davidson_nos2_collector` * :c:func:`davidson_nos2_pull_results` * :c:func:`davidson_nos2_push_results` * :c:func:`davidson_nos2_push_results_async_send` * :c:func:`davidson_nos2_run_slave` * :c:func:`davidson_nos2_slave_inproc` * :c:func:`davidson_nos2_slave_tcp` * :c:func:`davidson_nos2_slave_work` * :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:`debug_cfg` * :c:func:`debug_det` * :c:func:`debug_spindet` * :c:func:`decode_exc` * :c:func:`decode_exc_spin` * :c:func:`delete_selection_buffer` * :c:func:`delta_lrsr_ldaerf` * :c:func:`dens_grad_a_b_no_core_and_aos_grad_aos_at_r` * :c:func:`density_and_grad_alpha_beta` * :c:func:`density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r` * :c:func:`density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r` * :c:func:`derf_mu_x` * :c:func:`derivative_knowles_function` * :c:func:`det_allowed_ormas` * :c:func:`det_copy` * :c:func:`det_extract` * :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_hessian_list_opt` * :c:func:`diag_hessian_opt` * :c:func:`diag_mat_per_fock_degen` * :c:func:`diag_mat_per_fock_degen_core` * :c:func:`diag_nonsym_right` * :c:func:`diag_s_mat_elem` * :c:func:`diag_wee_mat_elem` * :c:func:`diagonalization_hessian` * :c:func:`diagonalize_ci` * :c:func:`diagonalize_h` * :c:func:`diagonalize_sym_matrix` * :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:`dm_dft_alpha_beta_no_core_at_r` * :c:func:`do_schwartz_accel` * :c:func:`do_single_excitation` * :c:func:`do_single_excitation_cfg` * :c:func:`do_single_excitation_cfg_with_type` * :c:func:`dpol` * :c:func:`dpold` * :c:func:`dpoldd` * :c:func:`dress_calc` * :c:func:`dressing_diag_uv` * :c:func:`driver_optorb` * :c:func:`dset_order` * :c:func:`dset_order_big` * :c:func:`dump_ao_integrals_erf` * :c:func:`dump_mo_integrals` * :c:func:`ec_lda` * :c:func:`ec_lda_sr` * :c:func:`ec_lyp2` * :c:func:`ec_lyp_88` * :c:func:`ec_md_on_top_pbe_mu_corrected` * :c:func:`ec_md_pbe_on_top_general` * :c:func:`ec_only_lda_sr` * :c:func:`ec_pbe_only` * :c:func:`ec_pbe_sr` * :c:func:`ec_scan` * :c:func:`ecmd_pbe_ueg_at_r` * :c:func:`ecorrlr` * :c:func:`ecpw` * :c:func:`eigsvd` * :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:`eps_c_md_pbe_at_grid_pt` * :c:func:`eps_c_md_pbe_from_density` * :c:func:`erf_e` * :c:func:`erf_f` * :c:func:`erf_g` * :c:func:`erf_h` * :c:func:`eri` * :c:func:`eri_cgtos` * :c:func:`eri_cosgtos` * :c:func:`eri_erf` * :c:func:`esrc_md_ldaerf` * :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:`exp_matrix` * :c:func:`exp_matrix_taylor` * :c:func:`export_trexio` * :c:func:`export_trexio_prog` * :c:func:`extract_cas` * :c:func:`extrapolate_data` * :c:func:`f_function_becke` * :c:func:`f_hf_valence_ab` * :c:func:`f_integral` * :c:func:`f_norm_trust_region` * :c:func:`f_norm_trust_region_omp` * :c:func:`fact` * :c:func:`factorial` * :c:func:`fc_integral` * :c:func:`fci` * :c:func:`fcidump` * :c:func:`fcidump_pyscf` * :c:func:`fill_buffer_double` * :c:func:`fill_buffer_single` * :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:`first_diag_hessian_list_opt` * :c:func:`first_diag_hessian_opt` * :c:func:`first_gradient_list_opt` * :c:func:`first_gradient_opt` * :c:func:`first_hessian_list_opt` * :c:func:`first_hessian_opt` * :c:func:`format_w_error` * :c:func:`four_idx_dgemm` * :c:func:`four_idx_dgemm_erf` * :c:func:`four_idx_transform` * :c:func:`g0_dg0` * :c:func:`g0_dg0_d2g0` * :c:func:`g0_ueg_mu` * :c:func:`g0_ueg_mu_inf` * :c:func:`g0d` * :c:func:`g0dd` * :c:func:`g0f` * :c:func:`g0s` * :c:func:`gauleg` * :c:func:`gaussian_product` * :c:func:`gaussian_product_v` * :c:func:`gaussian_product_x` * :c:func:`gaussian_product_x_v` * :c:func:`generate_all_alpha_beta_det_products` * :c:func:`generate_all_singles_cfg` * :c:func:`generate_all_singles_cfg_with_type` * :c:func:`generate_cas_space` * :c:func:`get_a_squared` * :c:func:`get_ab_prod` * :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_integ_chol` * :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_integral_periodic` * :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_ao_two_e_integrals_non_zero_jl` * :c:func:`get_ao_two_e_integrals_non_zero_jl_from_list` * :c:func:`get_ao_two_e_integrals_periodic` * :c:func:`get_d0` * :c:func:`get_d0_reference` * :c:func:`get_d1` * :c:func:`get_d1_reference` * :c:func:`get_d2` * :c:func:`get_d2_reference` * :c:func:`get_double_excitation` * :c:func:`get_double_excitation_spin` * :c:func:`get_energy` * :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_general` * :c:func:`get_excitation_spin` * :c:func:`get_holes_general` * :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_inverse_complex` * :c:func:`get_lccsd_2` * :c:func:`get_m0` * :c:func:`get_m1` * :c:func:`get_m2` * :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_cache` * :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_particles_general` * :c:func:`get_phase` * :c:func:`get_phase_bi` * :c:func:`get_phase_general` * :c:func:`get_phase_qp_to_cfg` * :c:func:`get_phasemask_bit` * :c:func:`get_pseudo_inverse` * :c:func:`get_pseudo_inverse_complex` * :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_total_available_memory` * :c:func:`get_two_e_integral` * :c:func:`get_two_e_integral_cache` * :c:func:`get_uj_s2_ui` * :c:func:`getmobiles` * :c:func:`getnsomo` * :c:func:`getunitandopen` * :c:func:`give_active_on_top_in_r_one_state` * :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_all_stuffs_in_r_for_lyp_88` * :c:func:`give_cas_density_in_r` * :c:func:`give_core_inact_act_density_in_r` * :c:func:`give_degen` * :c:func:`give_degen_full_list` * :c:func:`give_degen_full_listcore` * :c:func:`give_explicit_poly_and_gaussian` * :c:func:`give_explicit_poly_and_gaussian_double` * :c:func:`give_explicit_poly_and_gaussian_v` * :c:func:`give_explicit_poly_and_gaussian_x` * :c:func:`give_f_aa_val_ab` * :c:func:`give_f_ia_val_ab` * :c:func:`give_f_ii_val_ab` * :c:func:`give_mu_of_r_cas` * :c:func:`give_n2_aa_val_ab` * :c:func:`give_n2_cas` * :c:func:`give_n2_ia_val_ab` * :c:func:`give_n2_ii_val_ab` * :c:func:`give_on_top_gradient` * :c:func:`give_on_top_in_r_one_state` * :c:func:`give_pol_in_r` * :c:func:`give_polynom_mult_center_x` * :c:func:`give_polynomial_mult_center_one_e` * :c:func:`give_polynomial_mult_center_one_e_erf` * :c:func:`give_polynomial_mult_center_one_e_erf_opt` * :c:func:`gpw` * :c:func:`grad_rho_ab_to_grad_rho_oc` * :c:func:`gradient_list_opt` * :c:func:`gradient_opt` * :c:func:`gradvec_ia` * :c:func:`gradvec_it` * :c:func:`gradvec_ta` * :c:func:`guess_hcore` * :c:func:`guess_huckel` * :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_cis_sym` * :c:func:`h_apply_cis_sym_diexc` * :c:func:`h_apply_cis_sym_diexcorg` * :c:func:`h_apply_cis_sym_diexcp` * :c:func:`h_apply_cis_sym_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_apply_cisd_sym` * :c:func:`h_apply_cisd_sym_diexc` * :c:func:`h_apply_cisd_sym_diexcorg` * :c:func:`h_apply_cisd_sym_diexcp` * :c:func:`h_apply_cisd_sym_monoexc` * :c:func:`h_apply_mp2` * :c:func:`h_apply_mp2_diexc` * :c:func:`h_apply_mp2_diexcorg` * :c:func:`h_apply_mp2_diexcp` * :c:func:`h_apply_mp2_monoexc` * :c:func:`h_apply_mp2_selection` * :c:func:`h_apply_mp2_selection_diexc` * :c:func:`h_apply_mp2_selection_diexcorg` * :c:func:`h_apply_mp2_selection_diexcp` * :c:func:`h_apply_mp2_selection_monoexc` * :c:func:`h_func` * :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:`h_u_0_nstates_openmp` * :c:func:`h_u_0_nstates_openmp_work` * :c:func:`h_u_0_nstates_openmp_work_1` * :c:func:`h_u_0_nstates_openmp_work_2` * :c:func:`h_u_0_nstates_openmp_work_3` * :c:func:`h_u_0_nstates_openmp_work_4` * :c:func:`h_u_0_nstates_openmp_work_n_int` * :c:func:`h_u_0_nstates_zmq` * :c:func:`hcalc_template` * :c:func:`hcore_guess` * :c:func:`hermite` * :c:func:`hessian_list_opt` * :c:func:`hessian_opt` * :c:func:`hessmat_iajb` * :c:func:`hessmat_iatb` * :c:func:`hessmat_itja` * :c:func:`hessmat_itju` * :c:func:`hessmat_itua` * :c:func:`hessmat_taub` * :c:func:`hpsi` * :c:func:`huckel_guess` * :c:func:`i2set_order` * :c:func:`i2set_order_big` * :c:func:`i8set_order` * :c:func:`i8set_order_big` * :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:`i_x1_pol_mult_cgtos` * :c:func:`i_x1_pol_mult_cosgtos` * :c:func:`idx2_tri_int` * :c:func:`idx2_tri_rev_int` * :c:func:`import_integrals_ao` * :c:func:`import_trexio_determinants` * :c:func:`import_trexio_integrals` * :c:func:`increment_n_iter` * :c:func:`initialize_mo_coef_begin_iteration` * :c:func:`insert_into_ao_integrals_erf_map` * :c:func:`insert_into_ao_integrals_map` * :c:func:`int_gaus_pol` * :c:func:`integral_f_hf_valence_ab` * :c:func:`integrale_new` * :c:func:`integrale_new_cgtos` * :c:func:`integrale_new_cosgtos` * :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_integer_in_string` * :c:func:`is_same_spin` * :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:`json_close` * :c:func:`knowles_function` * :c:func:`kronecker_delta` * :c:func:`ks_scf` * :c:func:`lapack_diag` * :c:func:`lapack_diag_complex` * :c:func:`lapack_diagd` * :c:func:`lapack_diagd_complex` * :c:func:`lapack_diagd_diag_complex` * :c:func:`lapack_diagd_diag_in_place_complex` * :c:func:`lccsd` * :c:func:`list_to_bitstring` * :c:func:`load_ao_integrals_erf` * :c:func:`load_mo_integrals` * :c:func:`load_mo_integrals_erf` * :c:func:`lock_io` * :c:func:`logabsgamma` * :c:func:`logfact` * :c:func:`lowercase` * :c:func:`main` * :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:`mat_to_vec_index` * :c:func:`matrix_vector_product_complex` * :c:func:`memory_of_double` * :c:func:`memory_of_double8` * :c:func:`memory_of_int` * :c:func:`memory_of_int8` * :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_coef_new_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:`mol_properties` * :c:func:`molden` * :c:func:`molden_attachment` * :c:func:`mp2` * :c:func:`mpi_print` * :c:func:`mu_correction_of_on_top` * :c:func:`mu_grad_rho_func` * :c:func:`mu_rs_c` * :c:func:`multiply_cpoly` * :c:func:`multiply_poly` * :c:func:`multiply_poly_b0` * :c:func:`multiply_poly_b1` * :c:func:`multiply_poly_b2` * :c:func:`multiply_poly_c0` * :c:func:`multiply_poly_c1` * :c:func:`multiply_poly_c2` * :c:func:`multiply_poly_c2_inline_2e` * :c:func:`multiply_poly_local` * :c:func:`multiply_poly_v` * :c:func:`n_pt_sup` * :c:func:`nai_pol_mult` * :c:func:`nai_pol_mult_cosgtos` * :c:func:`nai_pol_mult_erf` * :c:func:`nai_pol_mult_erf_ao` * :c:func:`nai_pol_mult_erf_ao_with1s` * :c:func:`nai_pol_mult_erf_v` * :c:func:`nai_pol_mult_erf_with1s_v` * :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:`nullify_small_elements` * :c:func:`number_of_holes` * :c:func:`number_of_holes_verbose` * :c:func:`number_of_particles` * :c:func:`number_of_particles_verbose` * :c:func:`orb_range_2_rdm_openmp` * :c:func:`orb_range_2_rdm_openmp_work` * :c:func:`orb_range_2_rdm_openmp_work_1` * :c:func:`orb_range_2_rdm_openmp_work_2` * :c:func:`orb_range_2_rdm_openmp_work_3` * :c:func:`orb_range_2_rdm_openmp_work_4` * :c:func:`orb_range_2_rdm_openmp_work_n_int` * :c:func:`orb_range_2_rdm_state_av_openmp` * :c:func:`orb_range_2_rdm_state_av_openmp_work` * :c:func:`orb_range_2_rdm_state_av_openmp_work_1` * :c:func:`orb_range_2_rdm_state_av_openmp_work_2` * :c:func:`orb_range_2_rdm_state_av_openmp_work_3` * :c:func:`orb_range_2_rdm_state_av_openmp_work_4` * :c:func:`orb_range_2_rdm_state_av_openmp_work_n_int` * :c:func:`orb_range_2_trans_rdm_openmp` * :c:func:`orb_range_2_trans_rdm_openmp_work` * :c:func:`orb_range_2_trans_rdm_openmp_work_1` * :c:func:`orb_range_2_trans_rdm_openmp_work_2` * :c:func:`orb_range_2_trans_rdm_openmp_work_3` * :c:func:`orb_range_2_trans_rdm_openmp_work_4` * :c:func:`orb_range_2_trans_rdm_openmp_work_n_int` * :c:func:`orb_range_diag_to_all_2_rdm_dm_buffer` * :c:func:`orb_range_diag_to_all_states_2_rdm_dm_buffer` * :c:func:`orb_range_diag_to_all_states_2_rdm_trans_buffer` * :c:func:`orb_range_off_diag_double_to_2_rdm_aa_dm_buffer` * :c:func:`orb_range_off_diag_double_to_2_rdm_ab_dm_buffer` * :c:func:`orb_range_off_diag_double_to_2_rdm_bb_dm_buffer` * :c:func:`orb_range_off_diag_double_to_all_states_aa_dm_buffer` * :c:func:`orb_range_off_diag_double_to_all_states_aa_trans_rdm_buffer` * :c:func:`orb_range_off_diag_double_to_all_states_ab_dm_buffer` * :c:func:`orb_range_off_diag_double_to_all_states_ab_trans_rdm_buffer` * :c:func:`orb_range_off_diag_double_to_all_states_bb_dm_buffer` * :c:func:`orb_range_off_diag_double_to_all_states_trans_rdm_bb_buffer` * :c:func:`orb_range_off_diag_single_to_2_rdm_aa_dm_buffer` * :c:func:`orb_range_off_diag_single_to_2_rdm_ab_dm_buffer` * :c:func:`orb_range_off_diag_single_to_2_rdm_bb_dm_buffer` * :c:func:`orb_range_off_diag_single_to_all_states_aa_dm_buffer` * :c:func:`orb_range_off_diag_single_to_all_states_aa_trans_rdm_buffer` * :c:func:`orb_range_off_diag_single_to_all_states_ab_dm_buffer` * :c:func:`orb_range_off_diag_single_to_all_states_ab_trans_rdm_buffer` * :c:func:`orb_range_off_diag_single_to_all_states_bb_dm_buffer` * :c:func:`orb_range_off_diag_single_to_all_states_bb_trans_rdm_buffer` * :c:func:`ormas_occ` * :c:func:`ortho_canonical` * :c:func:`ortho_canonical_complex` * :c:func:`ortho_lowdin` * :c:func:`ortho_lowdin_complex` * :c:func:`ortho_qr` * :c:func:`ortho_qr_complex` * :c:func:`ortho_qr_unblocked` * :c:func:`ortho_qr_unblocked_complex` * :c:func:`ortho_svd` * :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_cgaussian_x` * :c:func:`overlap_gaussian_x` * :c:func:`overlap_gaussian_xyz` * :c:func:`overlap_gaussian_xyz_v` * :c:func:`overlap_x_abs` * :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:`pivoted_cholesky` * :c:func:`pol_modif_center` * :c:func:`pol_modif_center_x` * :c:func:`primitive_value` * :c:func:`primitive_value_explicit` * :c:func:`print_2rdm` * :c:func:`print_ci_vectors` * :c:func:`print_det` * :c:func:`print_det_one_dimension` * :c:func:`print_detweights` * :c:func:`print_dipole` * :c:func:`print_dipole_moment` * :c:func:`print_dipole_moments` * :c:func:`print_energy` * :c:func:`print_energy_components` * :c:func:`print_exc` * :c:func:`print_extrapolated_energy` * :c:func:`print_fock_diag` * :c:func:`print_generators_bitmasks_holes` * :c:func:`print_generators_bitmasks_particles` * :c:func:`print_grad` * :c:func:`print_hamiltonian` * :c:func:`print_memory_usage` * :c:func:`print_mol_properties` * :c:func:`print_mos` * :c:func:`print_oscillator_strength` * :c:func:`print_pseudo_overlap` * :c:func:`print_scf_int` * :c:func:`print_sorted_wf_coef` * :c:func:`print_spindet` * :c:func:`print_summary` * :c:func:`print_summary_tc` * :c:func:`print_transition_dipole_moment` * :c:func:`print_var_energy` * :c:func:`print_wf` * :c:func:`projected_operators` * :c:func:`provide_all_mo_integrals_erf` * :c:func:`provide_everything` * :c:func:`provide_for_selection_slave` * :c:func:`provide_for_zmq_pt2` * :c:func:`pt2` * :c:func:`pt2_add` * :c:func:`pt2_add2` * :c:func:`pt2_alloc` * :c:func:`pt2_collector` * :c:func:`pt2_dealloc` * :c:func:`pt2_deserialize` * :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_serialize` * :c:func:`pt2_slave_inproc` * :c:func:`pull_pt2_results` * :c:func:`pull_selection_results` * :c:func:`push_integrals` * :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:`randomized_svd` * :c:func:`read_array_two_rdm` * :c:func:`read_array_two_trans_rdm` * :c:func:`read_dets` * :c:func:`read_spindeterminants` * :c:func:`recentered_cpoly2` * :c:func:`recentered_poly2` * :c:func:`recentered_poly2_v` * :c:func:`recentered_poly2_v0` * :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:`reorder_mo_max_overlap` * :c:func:`reorder_orbitals_for_casscf` * :c:func:`replace_wf` * :c:func:`reset_zmq_addresses` * :c:func:`resident_memory` * :c:func:`resize_h_apply_buffer` * :c:func:`restore_symmetry` * :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:`roothaan_hall_scf` * :c:func:`rotate_mos` * :c:func:`rotation_matrix` * :c:func:`rotation_matrix_iterative` * :c:func:`routine` * :c:func:`routine_active_only` * :c:func:`routine_active_only_trans` * :c:func:`routine_bielec_pqxx_no` * :c:func:`routine_bielec_pxxq_no_array` * :c:func:`routine_example_psi_det` * :c:func:`routine_full_mos` * :c:func:`routine_s2` * :c:func:`routine_save_one_e_dm` * :c:func:`routine_test_cas_based_density` * :c:func:`rs_ks_scf` * :c:func:`run` * :c:func:`run_cipsi` * :c:func:`run_cisd` * :c:func:`run_optimization_mos_cipsi` * :c:func:`run_orb_opt_trust_v2` * :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:`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_mos` * :c:func:`save_mos_no_occ` * :c:func:`save_mos_truncated` * :c:func:`save_natorb` * :c:func:`save_natorb_no_ov_rot` * :c:func:`save_natorb_no_ref` * :c:func:`save_natural_mos` * :c:func:`save_natural_mos_canon_label` * :c:func:`save_natural_mos_no_ov_rot` * :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_general_unormalized` * :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` * :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_multiple_levels_omp` * :c:func:`set_natorb_no_ov_rot` * :c:func:`set_natural_mos` * :c:func:`set_natural_mos_canon_label` * :c:func:`set_order` * :c:func:`set_order_big` * :c:func:`shank` * :c:func:`shank_function` * :c:func:`shank_general` * :c:func:`single_excitation_wee` * :c:func:`sort_by_fock_energies` * :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:`sort_wf` * :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_p` * :c:func:`splash_pq` * :c:func:`spot_hasbeen` * :c:func:`spot_isinwf` * :c:func:`state_average_energy` * :c:func:`state_weight_normalization` * :c:func:`step_f` * :c:func:`step_function_becke` * :c:func:`sub_a_at` * :c:func:`sub_to_full_rotation_matrix` * :c:func:`sum_a_at` * :c:func:`svd` * :c:func:`svd_complex` * :c:func:`svd_symm` * :c:func:`swap_mos` * :c:func:`switch_qp_run_to_master` * :c:func:`tamiser` * :c:func:`task_done_to_taskserver` * :c:func:`tasks_done_to_taskserver` * :c:func:`test` * :c:func:`test_2_rdm` * :c:func:`test_bielec_pqxx` * :c:func:`test_bielec_pxxq_chol` * :c:func:`test_chol` * :c:func:`test_dav` * :c:func:`test_dav_dress` * :c:func:`test_f_hf_valence_ab` * :c:func:`test_f_ia_valence_ab` * :c:func:`test_f_ii_ia_aa_valence_ab` * :c:func:`test_f_ii_valence_ab` * :c:func:`test_proj_op` * :c:func:`testteethbuilding` * :c:func:`total_memory` * :c:func:`truncate_wf` * :c:func:`trust_region_expected_e` * :c:func:`trust_region_is_step_cancelled` * :c:func:`trust_region_optimal_lambda` * :c:func:`trust_region_rho` * :c:func:`trust_region_step` * :c:func:`trust_region_step_w_expected_e` * :c:func:`two_e_integrals_index` * :c:func:`two_e_integrals_index_2fold` * :c:func:`two_e_integrals_index_reverse` * :c:func:`two_e_integrals_index_reverse_2fold` * :c:func:`u_0_h_u_0` * :c:func:`u_0_h_u_0_two_e` * :c:func:`u_0_hs2_u_0` * :c:func:`u_0_s2_u_0` * :c:func:`u_dot_u` * :c:func:`u_dot_v` * :c:func:`unlock_io` * :c:func:`update_keys_values` * :c:func:`update_keys_values_n_states` * :c:func:`update_keys_values_n_states_trans` * :c:func:`update_parameters` * :c:func:`update_pt2_and_variance_weights` * :c:func:`update_st_av_ci_energy` * :c:func:`update_wf_of_psi_bilinear_matrix` * :c:func:`v2_over_x` * :c:func:`v_grad_rho_ab_to_v_grad_rho_oc` * :c:func:`v_grad_rho_oc_to_v_grad_rho_ab` * :c:func:`v_n_e` * :c:func:`v_n_e_cgtos` * :c:func:`v_n_e_cosgtos` * :c:func:`v_phi` * :c:func:`v_r` * :c:func:`v_r_cgtos` * :c:func:`v_r_cosgtos` * :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:`vec_to_mat_index` * :c:func:`vec_to_mat_v2` * :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_array_two_rdm` * :c:func:`write_array_two_trans_rdm` * :c:func:`write_bool` * :c:func:`write_c_ij_ab` * :c:func:`write_cipsi_json` * :c:func:`write_double` * :c:func:`write_git_log` * :c:func:`write_int` * :c:func:`write_integrals_erf` * :c:func:`write_on_top_in_real_space` * :c:func:`write_spindeterminants` * :c:func:`write_time` * :c:func:`zboysfun` * :c:func:`zboysfun00_1` * :c:func:`zboysfun00_2` * :c:func:`zboysfun00nrp` * :c:func:`zboysfunnrp` * :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`