diff --git a/docs/source/modules/dft_utils_one_e.rst b/docs/source/modules/dft_utils_one_e.rst index f9f22acc..1e78a3f4 100644 --- a/docs/source/modules/dft_utils_one_e.rst +++ b/docs/source/modules/dft_utils_one_e.rst @@ -387,7 +387,6 @@ Providers * :c:data:`energy_x_sr_pbe` - .. c:var:: potential_sr_c_alpha_ao_lda diff --git a/docs/source/programmers_guide/index_providers.rst b/docs/source/programmers_guide/index_providers.rst index c6510972..179d90c4 100644 --- a/docs/source/programmers_guide/index_providers.rst +++ b/docs/source/programmers_guide/index_providers.rst @@ -824,664 +824,6 @@ Index of Providers 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` -======= .. hlist:: * :c:func:`a_coef`