Index

Symbols

-a qp_test command line option -a, --act=<range> qp_set_mo_class command line option -a, --au qp_create_ezfio command line option -b, --basis=<string> qp_create_ezfio command line option -c <file>, --config <file> configure command line option -c, --cancel qp_stop command line option -c, --charge=<int> qp_create_ezfio command line option -c, --check qp_edit command line option -c, --core=<range> qp_set_mo_class command line option -d, --del=<range> qp_set_mo_class command line option -d, --dummy=<float> qp_create_ezfio command line option -h qp_name command line option -h, --help configure command line option qp_create_ezfio command line option qp_edit command line option qp_export_as_tgz command line option qp_run command line option -i <package>, --install <package> configure command line option -i, --inact=<range> qp_set_mo_class command line option -i, --installed qp_plugins command line option -m, --multiplicity=<int> qp_create_ezfio command line option

-n, --name=<plugin_name> qp_plugins command line option -n, --ndet=<int> qp_edit command line option -o, --output=EZFIO_DIR qp_convert_output_to_ezfio command line option qp_create_ezfio command line option -p <string>, --prefix=<string> qp_run command line option -p <string>, --pseudo=<string> qp_create_ezfio command line option -q qp_set_frozen_core command line option -q, --query qp_set_mo_class command line option qp_stop command line option -q, --repositories qp_plugins command line option -r <new_name> --rename=<new_name> qp_name command line option -r, --repository=<repo> qp_plugins command line option -s, --slave qp_run command line option -s, --state=<range> qp_edit command line option -u, --uninstalled qp_plugins command line option -v qp_test command line option -v, --virt=<range> qp_set_mo_class command line option -x, --cart qp_create_ezfio command line option [<provider_name>] command line option

A

a_coef: (C function) a_operator: (C function) a_operator_two_e: (C function) abs_psi_coef_max (C variable) abs_psi_coef_min (C variable) ac_operator: (C function) ac_operator_two_e: (C function) act_bitmask (C variable) add_integrals_to_map: (C function) add_integrals_to_map_erf: (C function) add_integrals_to_map_no_exit_34: (C function) add_integrals_to_map_three_indices: (C function) add_poly: (C function) add_poly_multiply: (C function) add_task_to_taskserver: (C function) add_to_selection_buffer: (C function) alpha_knowles (C variable) angular_quadrature_points (C variable) ao_basis ao_basis command line option ao_basis command line option ao_basis ao_cartesian ao_coef ao_expo ao_md5 ao_nucl ao_num ao_power ao_prim_num ao_prim_num_max ao_cart_to_sphe_coef (C variable) ao_cart_to_sphe_inv (C variable) ao_cart_to_sphe_num (C variable) ao_cart_to_sphe_overlap (C variable) ao_cartesian ao_basis command line option ao_coef ao_basis command line option ao_coef_normalization_factor (C variable) ao_coef_normalization_libint_factor (C variable) ao_coef_normalized (C variable) ao_coef_normalized_ordered (C variable) ao_coef_normalized_ordered_transp (C variable) ao_coef_normalized_ordered_transp_per_nucl (C variable) ao_deriv2_x (C variable) ao_deriv2_y (C variable) ao_deriv2_z (C variable) ao_deriv_1_x (C variable) ao_deriv_1_y (C variable) ao_deriv_1_z (C variable) ao_dipole_x (C variable) ao_dipole_y (C variable) ao_dipole_z (C variable) ao_effective_one_e_potential (C variable) ao_effective_one_e_potential_without_kin (C variable) ao_expo ao_basis command line option ao_expo_ordered (C variable) ao_expo_ordered_transp (C variable) ao_expo_ordered_transp_per_nucl (C variable) ao_integrals_cache (C variable) ao_integrals_cache_max (C variable) ao_integrals_cache_min (C variable) ao_integrals_e_n ao_one_e_ints command line option ao_integrals_erf_cache (C variable) ao_integrals_erf_cache_max (C variable) ao_integrals_erf_cache_min (C variable) ao_integrals_erf_map (C variable) ao_integrals_kinetic ao_one_e_ints command line option ao_integrals_map (C variable) ao_integrals_n_e (C variable) ao_integrals_n_e_per_atom (C variable) ao_integrals_overlap ao_one_e_ints command line option ao_integrals_pseudo ao_one_e_ints command line option ao_integrals_threshold ao_two_e_ints command line option ao_kinetic_integrals (C variable) ao_l (C variable) ao_l4: (C function) ao_l_char (C variable) ao_l_char_space (C variable) ao_l_max (C variable) ao_md5 ao_basis command line option mo_basis command line option ao_nucl ao_basis command line option ao_num ao_basis command line option ao_one_e_integrals ao_one_e_ints command line option ao_one_e_integrals (C variable) ao_one_e_integrals_diag (C variable) ao_one_e_ints command line option ao_integrals_e_n ao_integrals_kinetic ao_integrals_overlap ao_integrals_pseudo ao_one_e_integrals io_ao_integrals_e_n io_ao_integrals_kinetic io_ao_integrals_overlap io_ao_integrals_pseudo io_ao_one_e_integrals

ao_ortho_cano_to_ao: (C function) ao_ortho_canonical_coef (C variable) ao_ortho_canonical_coef_inv (C variable) ao_ortho_canonical_nucl_elec_integrals (C variable) ao_ortho_canonical_num (C variable) ao_ortho_canonical_overlap (C variable) ao_ortho_lowdin_coef (C variable) ao_ortho_lowdin_nucl_elec_integrals (C variable) ao_ortho_lowdin_overlap (C variable) ao_overlap (C variable) ao_overlap_abs (C variable) ao_overlap_x (C variable) ao_overlap_y (C variable) ao_overlap_z (C variable) ao_potential_alpha_xc (C variable) ao_potential_beta_xc (C variable) ao_power ao_basis command line option ao_power_index: (C function) ao_power_ordered_transp_per_nucl (C variable) ao_prim_num ao_basis command line option ao_prim_num_max ao_basis command line option ao_prim_num_max (C variable) ao_pseudo_grid pseudo command line option ao_pseudo_integrals (C variable) ao_pseudo_integrals_local (C variable) ao_pseudo_integrals_non_local (C variable) ao_spread_x (C variable) ao_spread_y (C variable) ao_spread_z (C variable) ao_to_mo: (C function) ao_two_e_erf_ints command line option io_ao_two_e_integrals_erf mu_erf ao_two_e_integral: (C function) ao_two_e_integral_alpha (C variable) ao_two_e_integral_beta (C variable) ao_two_e_integral_erf: (C function) ao_two_e_integral_erf_schwartz (C variable) ao_two_e_integral_schwartz (C variable) ao_two_e_integral_schwartz_accel: (C function) ao_two_e_integral_schwartz_accel_erf: (C function) ao_two_e_integrals_erf_in_map (C variable) ao_two_e_integrals_erf_in_map_collector: (C function) ao_two_e_integrals_erf_in_map_slave: (C function) ao_two_e_integrals_erf_in_map_slave_inproc: (C function) ao_two_e_integrals_erf_in_map_slave_tcp: (C function) ao_two_e_integrals_in_map (C variable) ao_two_e_integrals_in_map_collector: (C function) ao_two_e_integrals_in_map_slave: (C function) ao_two_e_integrals_in_map_slave_inproc: (C function) ao_two_e_integrals_in_map_slave_tcp: (C function) ao_two_e_ints command line option ao_integrals_threshold do_direct_integrals io_ao_two_e_integrals ao_value: (C function) aos_dsr_vc_alpha_pbe_w (C variable) aos_dsr_vc_beta_pbe_w (C variable) aos_dsr_vx_alpha_pbe_w (C variable) aos_dsr_vx_beta_pbe_w (C variable) aos_dvc_alpha_pbe_w (C variable) aos_dvc_beta_pbe_w (C variable) aos_dvx_alpha_pbe_w (C variable) aos_dvx_beta_pbe_w (C variable) aos_grad_in_r_array (C variable) aos_grad_in_r_array_transp (C variable) aos_grad_in_r_array_transp_xyz (C variable) aos_in_r_array (C variable) aos_in_r_array_transp (C variable) aos_lapl_in_r_array (C variable) aos_lapl_in_r_array_transp (C variable) aos_sr_vc_alpha_lda_w (C variable) aos_sr_vc_alpha_pbe_w (C variable) aos_sr_vc_beta_lda_w (C variable) aos_sr_vc_beta_pbe_w (C variable) aos_sr_vx_alpha_lda_w (C variable) aos_sr_vx_alpha_pbe_w (C variable) aos_sr_vx_beta_lda_w (C variable) aos_sr_vx_beta_pbe_w (C variable) aos_vc_alpha_lda_w (C variable) aos_vc_alpha_pbe_w (C variable) aos_vc_beta_lda_w (C variable) aos_vc_beta_pbe_w (C variable) aos_vx_alpha_lda_w (C variable) aos_vx_alpha_pbe_w (C variable) aos_vx_beta_lda_w (C variable) aos_vx_beta_pbe_w (C variable) apply_excitation: (C function) apply_hole: (C function) apply_holes: (C function) apply_particle: (C function) apply_particles: (C function) apply_rotation: (C function) approx_dble: (C function) aux_quantities command line option data_energy_proj data_energy_var data_one_e_dm_alpha_mo data_one_e_dm_beta_mo

B

b_coef: (C function) barycentric_electronic_energy (C variable) becke_numerical_grid command line option grid_type_sgn berf: (C function) big_array_coulomb_integrals (C variable) big_array_exchange_integrals (C variable) binom (C variable) binom_func: (C function) binom_int (C variable) binom_int_transp (C variable) binom_transp (C variable)

bit_kind determinants command line option bitstring_to_hexa: (C function) bitstring_to_list: (C function) bitstring_to_list_ab: (C function) bitstring_to_list_in_selection: (C function) bitstring_to_str: (C function) broadcast_chunks_bit_kind: (C function) broadcast_chunks_double: (C function) broadcast_chunks_integer8: (C function) broadcast_chunks_integer: (C function) build_fock_tmp: (C function)

C

c0_weight (C variable) cart_to_sphe_0 (C variable) cart_to_sphe_1 (C variable) cart_to_sphe_2 (C variable) cart_to_sphe_3 (C variable) cart_to_sphe_4 (C variable) cart_to_sphe_5 (C variable) cart_to_sphe_6 (C variable) cart_to_sphe_7 (C variable) cart_to_sphe_8 (C variable) cart_to_sphe_9 (C variable) cas_bitmask (C variable) cell_function_becke: (C function) center_of_mass (C variable) check_coherence_functional: (C function) check_mem: (C function) ci_eigenvectors (C variable) ci_electronic_energy (C variable) ci_energy (C variable) ci_s2 (C variable) cis command line option energy cisd command line option energy clear_ao_erf_map: (C function) clear_ao_map: (C function) clear_bit_to_integer: (C function) clear_mo_erf_map: (C function) clear_mo_map: (C function) closed_shell_ref_bitmask (C variable) coef_hf_selector (C variable) command line option [<provider_name>] default:<str> doc:<str> ezfio_name:<str> interface:<str> size:<str> type:<str>

compute_ao_integrals_erf_jl: (C function) compute_ao_integrals_jl: (C function) compute_ao_two_e_integrals: (C function) compute_ao_two_e_integrals_erf: (C function) configure command line option -c <file>, --config <file> -h, --help -i <package>, --install <package> connect_to_taskserver: (C function) connected_to_ref: (C function) connected_to_ref_by_mono: (C function) convert_output_to_ezfio qp command line option copy_h_apply_buffer_to_wf: (C function) copy_psi_bilinear_to_psi: (C function) core_bitmask (C variable) core_energy (C variable) core_energy_erf (C variable) core_fock_operator (C variable) core_fock_operator_erf (C variable) core_inact_act_bitmask_4 (C variable) core_inact_virt_bitmask (C variable) correlation_energy_ratio_max perturbation command line option correlation_functional dft_keywords command line option create_ezfio qp command line option create_guess: (C function) create_microlist: (C function) create_minilist: (C function) create_minilist_find_previous: (C function) create_selection_buffer: (C function) create_wf_of_psi_bilinear_matrix: (C function)

D

damping_for_rs_dft density_for_dft command line option damping_scf: (C function) data_energy_proj aux_quantities command line option data_energy_var aux_quantities command line option data_one_e_dm_alpha_mo aux_quantities command line option data_one_e_dm_beta_mo aux_quantities command line option davidson command line option davidson_sze_max disk_based_davidson distributed_davidson n_states_diag only_expected_s2 state_following threshold_davidson davidson_collector: (C function) davidson_converged: (C function) davidson_criterion (C variable) davidson_diag_hjj_sjj: (C function) davidson_diag_hs2: (C function) davidson_pull_results: (C function) davidson_push_results: (C function) davidson_run_slave: (C function) davidson_slave_inproc: (C function) davidson_slave_tcp: (C function) davidson_slave_work: (C function) davidson_sze_max davidson command line option dberfda: (C function) dble_fact: (C function) dble_fact_even: (C function) dble_fact_odd: (C function) dble_logfact: (C function) ddfact2: (C function) debug_det: (C function) debug_spindet: (C function) decode_exc: (C function) decode_exc_spin: (C function) default:<str> command line option degree_max_generators (C variable) degree_max_integration_lebedev (C variable) del_bitmask (C variable) delete_selection_buffer: (C function) delta_e_per_selector (C variable) density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r: (C function) density_for_dft density_for_dft command line option density_for_dft command line option damping_for_rs_dft density_for_dft derivative_knowles_function: (C function) det_alpha_norm (C variable) det_beta_norm (C variable) det_inf: (C function) det_search_key: (C function) det_to_occ_pattern (C variable) detcmp: (C function) deteq: (C function) determinants command line option bit_kind expected_s2 mo_label n_det n_det_max n_det_max_full n_det_print_wf n_int n_states psi_coef psi_det read_wf s2_eig state_average_weight target_energy threshold_generators used_weight

dft_keywords command line option HF_exchange correlation_functional exchange_functional dft_type (C variable) diag_algorithm (C variable) diag_h_mat_elem: (C function) diag_h_mat_elem_fock: (C function) diag_h_mat_elem_one_e: (C function) diag_s_mat_elem: (C function) diag_wee_mat_elem: (C function) diagonal_h_matrix_on_psi_det (C variable) diagonalize_ci: (C function) dim_list_act_orb (C variable) dim_list_core_orb (C variable) dim_list_del_orb (C variable) dim_list_inact_orb (C variable) dim_list_virt_orb (C variable) disconnect_from_taskserver: (C function) disconnect_from_taskserver_state: (C function) disk_access_nuclear_repulsion nuclei command line option disk_based_davidson davidson command line option distributed_davidson davidson command line option dm_dft_alpha_beta_and_all_aos_at_r: (C function) dm_dft_alpha_beta_at_r: (C function) do_ddci (C variable) do_direct_integrals ao_two_e_ints command line option do_mono_excitation: (C function) do_only_1h1p (C variable) do_pseudo pseudo command line option do_pt2 perturbation command line option doc:<str> command line option double_exc_bitmask (C variable) double_index_selectors (C variable) download <url> qp_plugins command line option dpol: (C function) dpold: (C function) dpoldd: (C function) dr_radial_integral (C variable) dress_relative_error dressing command line option dressed_column_idx (C variable) dressing command line option dress_relative_error n_it_max_dressed_ci thresh_dressed_ci dressing_column_h (C variable) dressing_column_s (C variable) dset_order: (C function) dset_order_big: (C function) dsort: (C function) dtranspose: (C function) dump_ao_integrals: (C function) dump_ao_integrals_erf: (C function) dump_mo_integrals: (C function)

E

e_corr_double_only (C variable) e_corr_per_selectors (C variable) e_corr_second_order (C variable) e_correlation_dft (C variable) e_exchange_dft (C variable) ec_lda: (C function) ec_lda_sr: (C function) ec_only_lda_sr: (C function) ec_pbe_only: (C function) ec_pbe_sr: (C function) ecorrlr: (C function) ecpw: (C function) EDITOR, [1] effective_one_e_potential (C variable) effective_one_e_potential_without_kin (C variable) eigenvalues_fock_matrix_ao (C variable) eigenvectors_fock_matrix_ao (C variable) eigenvectors_fock_matrix_mo (C variable) elec_alpha_num electrons command line option elec_beta_num electrons command line option elec_num electrons command line option elec_num (C variable) elec_num_tab (C variable) electrons command line option elec_alpha_num elec_beta_num elec_num element_mass (C variable) element_name (C variable) end_parallel_job: (C function) end_zmq_pair_socket: (C function) end_zmq_pull_socket: (C function) end_zmq_push_socket: (C function) end_zmq_sub_socket: (C function) end_zmq_to_qp_run_socket: (C function) energy cis command line option cisd command line option fci command line option hartree_fock command line option kohn_sham_rs command line option scf_utils command line option

energy_c (C variable) energy_c_lda (C variable) energy_c_pbe (C variable) energy_iterations iterations command line option energy_pt2 fci command line option energy_sr_c_lda (C variable) energy_sr_c_pbe (C variable) energy_sr_x_lda (C variable) energy_sr_x_pbe (C variable) energy_x (C variable) energy_x_lda (C variable) energy_x_pbe (C variable) environment variable EDITOR, [1] IRPF90_PATH QP_INPUT erf0: (C function) eri: (C function) eri_erf: (C function) ex_lda: (C function) ex_lda_sr: (C function) ex_pbe_sr: (C function) ex_pbe_sr_only: (C function) example_becke_numerical_grid: (C function) example_bitmask: (C function) example_determinants: (C function) example_determinants_psi_det: (C function) exc_degree_per_selectors (C variable) exchange_functional dft_keywords command line option expected_s2 determinants command line option expected_s2 (C variable) extra_e_contrib_density (C variable) extrapolate_data: (C function) extrapolate_fock_matrix: (C function) extrapolated_energy (C variable) ezfio_filename (C variable) ezfio_name:<str> command line option ezfio_work_dir (C variable)

F

f_function_becke: (C function) f_integral: (C function) fact: (C function) fact_inv (C variable) fci command line option energy energy_pt2 file_lock (C variable) fill_buffer_double: (C function) fill_h_apply_buffer_no_selection: (C function) fill_h_apply_buffer_selection: (C function) filter_connected: (C function) filter_connected_i_h_psi0: (C function) filter_not_connected: (C function) final_grid_points (C variable) final_weight_at_r (C variable) final_weight_at_r_vector (C variable) find_rotation: (C function)

fock_matrix_alpha_no_xc_ao (C variable) fock_matrix_ao (C variable) fock_matrix_ao_alpha (C variable) fock_matrix_ao_beta (C variable) fock_matrix_beta_no_xc_ao (C variable) fock_matrix_diag_mo (C variable) fock_matrix_energy (C variable) fock_matrix_mo (C variable) fock_matrix_mo_alpha (C variable) fock_matrix_mo_beta (C variable) fock_operator_closed_shell_ref_bitmask (C variable) fock_wee_closed_shell (C variable) fps_spf_matrix_ao (C variable) fps_spf_matrix_mo (C variable) frozen_orb_scf scf_utils command line option full_ijkl_bitmask (C variable) full_ijkl_bitmask_4 (C variable)

G

g0d: (C function) g0dd: (C function) g0f: (C function) gammln: (C function) gammp: (C function) gauleg: (C function) gauleg_t2 (C variable) gauleg_w (C variable) gaussian_product: (C function) gaussian_product_x: (C function) gcf: (C function) general_primitive_integral: (C function) general_primitive_integral_erf: (C function) generate_all_alpha_beta_det_products: (C function) generators_bitmask (C variable) generators_bitmask_restart (C variable) get qp command line option get_all_spin_doubles: (C function) get_all_spin_doubles_1: (C function) get_all_spin_doubles_2: (C function) get_all_spin_doubles_3: (C function) get_all_spin_doubles_4: (C function) get_all_spin_doubles_n_int: (C function) get_all_spin_singles: (C function) get_all_spin_singles_1: (C function) get_all_spin_singles_2: (C function) get_all_spin_singles_3: (C function) get_all_spin_singles_4: (C function) get_all_spin_singles_and_doubles: (C function) get_all_spin_singles_and_doubles_1: (C function) get_all_spin_singles_and_doubles_2: (C function) get_all_spin_singles_and_doubles_3: (C function) get_all_spin_singles_and_doubles_4: (C function) get_all_spin_singles_and_doubles_n_int: (C function) get_all_spin_singles_n_int: (C function) get_ao_erf_map_size: (C function) get_ao_map_size: (C function) get_ao_two_e_integral: (C function) get_ao_two_e_integral_erf: (C function) get_ao_two_e_integrals: (C function) get_ao_two_e_integrals_erf: (C function) get_ao_two_e_integrals_erf_non_zero: (C function) get_ao_two_e_integrals_non_zero: (C function) get_d0: (C function) get_d1: (C function) get_d2: (C function) get_double_excitation: (C function) get_double_excitation_spin: (C function) get_excitation: (C function) get_excitation_degree: (C function) get_excitation_degree_spin: (C function) get_excitation_degree_vector: (C function) get_excitation_degree_vector_double_alpha_beta: (C function) get_excitation_degree_vector_mono: (C function) get_excitation_degree_vector_mono_or_exchange: (C function) get_excitation_degree_vector_mono_or_exchange_verbose: (C function) get_excitation_spin: (C function) get_index_in_psi_det_alpha_unique: (C function) get_index_in_psi_det_beta_unique: (C function) get_index_in_psi_det_sorted_bit: (C function)

get_inverse: (C function) get_mask_phase: (C function) get_mo_erf_map_size: (C function) get_mo_map_size: (C function) get_mo_two_e_integral_erf: (C function) get_mo_two_e_integrals: (C function) get_mo_two_e_integrals_coulomb_ii: (C function) get_mo_two_e_integrals_erf: (C function) get_mo_two_e_integrals_erf_coulomb_ii: (C function) get_mo_two_e_integrals_erf_exch_ii: (C function) get_mo_two_e_integrals_erf_i1j1: (C function) get_mo_two_e_integrals_erf_ij: (C function) get_mo_two_e_integrals_exch_ii: (C function) get_mo_two_e_integrals_i1j1: (C function) get_mo_two_e_integrals_ij: (C function) get_mono_excitation: (C function) get_mono_excitation_from_fock: (C function) get_mono_excitation_spin: (C function) get_occupation_from_dets: (C function) get_phase: (C function) get_phase_bi: (C function) get_phasemask_bit: (C function) get_pseudo_inverse: (C function) get_s2: (C function) get_task_from_taskserver: (C function) get_tasks_from_taskserver: (C function) get_two_e_integral: (C function) get_uj_s2_ui: (C function) getmobiles: (C function) getunitandopen: (C function) gga_sr_type_functionals: (C function) gga_type_functionals: (C function) give_all_aos_and_grad_and_lapl_at_r: (C function) give_all_aos_and_grad_at_r: (C function) give_all_aos_at_r: (C function) give_all_aos_at_r_old: (C function) give_all_erf_kl_ao: (C function) give_all_mos_and_grad_and_lapl_at_r: (C function) give_all_mos_and_grad_at_r: (C function) give_all_mos_at_r: (C function) give_explicit_poly_and_gaussian: (C function) give_explicit_poly_and_gaussian_double: (C function) give_explicit_poly_and_gaussian_x: (C function) give_polynom_mult_center_x: (C function) give_polynomial_mult_center_one_e: (C function) give_polynomial_mult_center_one_e_erf: (C function) give_polynomial_mult_center_one_e_erf_opt: (C function) gpw: (C function) grad_aos_dsr_vc_alpha_pbe_w (C variable) grad_aos_dsr_vc_beta_pbe_w (C variable) grad_aos_dsr_vx_alpha_pbe_w (C variable) grad_aos_dsr_vx_beta_pbe_w (C variable) grad_aos_dvc_alpha_pbe_w (C variable) grad_aos_dvc_beta_pbe_w (C variable) grad_aos_dvx_alpha_pbe_w (C variable) grad_aos_dvx_beta_pbe_w (C variable) grad_rho_ab_to_grad_rho_oc: (C function) grid_points_per_atom (C variable) grid_points_radial (C variable) grid_type_sgn becke_numerical_grid command line option gser: (C function)

H

h0_type (C variable) h_apply_buffer_allocated (C variable) h_apply_buffer_lock (C variable) h_apply_cis: (C function) h_apply_cis_diexc: (C function) h_apply_cis_diexcorg: (C function) h_apply_cis_diexcp: (C function) h_apply_cis_monoexc: (C function) h_apply_cisd: (C function) h_apply_cisd_diexc: (C function) h_apply_cisd_diexcorg: (C function) h_apply_cisd_diexcp: (C function) h_apply_cisd_monoexc: (C function) h_matrix_all_dets (C variable) h_matrix_cas (C variable) h_s2_u_0_nstates_openmp: (C function) h_s2_u_0_nstates_openmp_work: (C function) h_s2_u_0_nstates_openmp_work_1: (C function) h_s2_u_0_nstates_openmp_work_2: (C function) h_s2_u_0_nstates_openmp_work_3: (C function) h_s2_u_0_nstates_openmp_work_4: (C function) h_s2_u_0_nstates_openmp_work_n_int: (C function) h_s2_u_0_nstates_zmq: (C function) h_s2_u_0_two_e_nstates_openmp: (C function) h_s2_u_0_two_e_nstates_openmp_work: (C function) h_s2_u_0_two_e_nstates_openmp_work_1: (C function)

h_s2_u_0_two_e_nstates_openmp_work_2: (C function) h_s2_u_0_two_e_nstates_openmp_work_3: (C function) h_s2_u_0_two_e_nstates_openmp_work_4: (C function) h_s2_u_0_two_e_nstates_openmp_work_n_int: (C function) hartree_fock command line option energy has qp command line option hcore_guess: (C function) heap_dsort: (C function) heap_dsort_big: (C function) heap_i2sort: (C function) heap_i2sort_big: (C function) heap_i8sort: (C function) heap_i8sort_big: (C function) heap_isort: (C function) heap_isort_big: (C function) heap_sort: (C function) heap_sort_big: (C function) hermite: (C function) hf_bitmask (C variable) hf_energy (C variable) HF_exchange dft_keywords command line option hf_one_electron_energy (C variable) hf_two_electron_energy (C variable) huckel_guess: (C function)

I

i2radix_sort: (C function) i2set_order: (C function) i2set_order_big: (C function) i2sort: (C function) i8radix_sort: (C function) i8radix_sort_big: (C function) i8set_order: (C function) i8set_order_big: (C function) i8sort: (C function) i_bitmask_gen (C variable) i_h_hf_per_selectors (C variable) i_h_j: (C function) i_h_j_double_alpha_beta: (C function) i_h_j_double_spin: (C function) i_h_j_mono_spin: (C function) i_h_j_mono_spin_one_e: (C function) i_h_j_one_e: (C function) i_h_j_s2: (C function) i_h_j_two_e: (C function) i_h_j_verbose: (C function) i_h_psi: (C function) i_h_psi_minilist: (C function) i_s2_psi_minilist: (C function) i_wee_j_mono: (C function) i_x1_new: (C function) i_x1_pol_mult: (C function) i_x1_pol_mult_a1: (C function) i_x1_pol_mult_a2: (C function) i_x1_pol_mult_one_e: (C function) i_x1_pol_mult_recurs: (C function) i_x2_new: (C function) i_x2_pol_mult: (C function) i_x2_pol_mult_one_e: (C function) idx_cas (C variable) idx_non_cas (C variable) inact_bitmask (C variable) inact_virt_bitmask (C variable) index_final_points (C variable) index_final_points_reverse (C variable) index_holes_bitmask (C variable) index_particl_bitmask (C variable) inertia_tensor (C variable) inertia_tensor_eigenvalues (C variable) inertia_tensor_eigenvectors (C variable) initialize_bitmask_to_restart_ones: (C function) initialize_mo_coef_begin_iteration: (C function) initialize_pt2_e0_denominator (C variable) insert_into_ao_integrals_erf_map: (C function) insert_into_ao_integrals_map: (C function) insert_into_mo_integrals_erf_map: (C function) insert_into_mo_integrals_map: (C function) insertion_dsort: (C function) insertion_dsort_big: (C function) insertion_i2sort: (C function) insertion_i2sort_big: (C function) insertion_i8sort: (C function) insertion_i8sort_big: (C function) insertion_isort: (C function) insertion_isort_big: (C function) insertion_sort: (C function) insertion_sort_big: (C function) install <plugin_name> qp_plugins command line option

int_erf_3_index (C variable) int_erf_3_index_exc (C variable) int_gaus_pol: (C function) integrale_new: (C function) integrale_new_erf: (C function) interface:<str> command line option inv_int (C variable) inv_selectors_coef_hf (C variable) inv_selectors_coef_hf_squared (C variable) io_ao_integrals_e_n ao_one_e_ints command line option io_ao_integrals_kinetic ao_one_e_ints command line option io_ao_integrals_overlap ao_one_e_ints command line option io_ao_integrals_pseudo ao_one_e_ints command line option io_ao_one_e_integrals ao_one_e_ints command line option io_ao_two_e_integrals ao_two_e_ints command line option io_ao_two_e_integrals_erf ao_two_e_erf_ints command line option io_mo_integrals_e_n mo_one_e_ints command line option io_mo_integrals_kinetic mo_one_e_ints command line option io_mo_integrals_pseudo mo_one_e_ints command line option io_mo_one_e_integrals mo_one_e_ints command line option io_mo_two_e_integrals mo_two_e_ints command line option io_mo_two_e_integrals_erf mo_two_e_erf_ints command line option iradix_sort: (C function) iradix_sort_big: (C function) IRPF90_PATH is_a_1h1p: (C function) is_a_1h2p: (C function) is_a_1h: (C function) is_a_1p: (C function) is_a_2h1p: (C function) is_a_2h: (C function) is_a_2p: (C function) is_a_two_holes_two_particles: (C function) is_connected_to: (C function) is_connected_to_by_mono: (C function) is_i_in_virtual: (C function) is_in_wavefunction: (C function) is_spin_flip_possible: (C function) is_the_hole_in_det: (C function) is_the_particl_in_det: (C function) is_zmq_slave (C variable) iset_order: (C function) iset_order_big: (C function) isort: (C function) iterations command line option energy_iterations n_det_iterations n_iter pt2_iterations

K

knowles_function: (C function) kohn_sham_rs command line option energy

ks_energy (C variable)

L

l_to_charater (C variable) lapack_diag: (C function) lapack_diagd: (C function) level_shift scf_utils command line option list qp_plugins command line option list_act (C variable) list_act_reverse (C variable) list_core (C variable) list_core_inact_act (C variable) list_core_inact_act_reverse (C variable) list_core_reverse (C variable)

list_del (C variable) list_del_reverse (C variable) list_inact (C variable) list_inact_reverse (C variable) list_to_bitstring: (C function) list_virt (C variable) list_virt_reverse (C variable) load_ao_integrals: (C function) load_ao_integrals_erf: (C function) load_mo_integrals: (C function) load_mo_integrals_erf: (C function) logfact: (C function) lowercase: (C function)

M

m_knowles (C variable) make_s2_eigenfunction: (C function) make_selection_buffer_s2: (C function) man qp command line option map_load_from_disk: (C function) map_save_to_disk: (C function) max_degree_exc (C variable) max_dim_diis scf_utils command line option max_exc_pert (C variable) memory_of_double: (C function) memory_of_int: (C function) merge_selection_buffers: (C function) mix_mo_jk: (C function) mo_as_eigvectors_of_mo_matrix: (C function) mo_as_svd_vectors_of_mo_matrix: (C function) mo_as_svd_vectors_of_mo_matrix_eig: (C function) mo_basis command line option ao_md5 mo_class mo_coef mo_label mo_num mo_occ mo_class mo_basis command line option mo_coef mo_basis command line option mo_coef (C variable) mo_coef_begin_iteration (C variable) mo_coef_in_ao_ortho_basis (C variable) mo_coef_transp (C variable) mo_dipole_x (C variable) mo_dipole_y (C variable) mo_dipole_z (C variable) mo_guess_type scf_utils command line option mo_integrals_cache (C variable) mo_integrals_cache_max (C variable) mo_integrals_cache_max_8 (C variable) mo_integrals_cache_min (C variable) mo_integrals_cache_min_8 (C variable) mo_integrals_e_n mo_one_e_ints command line option mo_integrals_erf_cache (C variable) mo_integrals_erf_cache_max (C variable) mo_integrals_erf_cache_min (C variable) mo_integrals_erf_map (C variable) mo_integrals_kinetic mo_one_e_ints command line option mo_integrals_map (C variable) mo_integrals_n_e (C variable) mo_integrals_n_e_per_atom (C variable) mo_integrals_pseudo mo_one_e_ints command line option mo_integrals_threshold mo_two_e_ints command line option mo_kinetic_integrals (C variable) mo_label determinants command line option mo_basis command line option mo_label (C variable) mo_num mo_basis command line option mo_num (C variable) mo_occ mo_basis command line option

mo_occ (C variable) mo_one_e_integrals mo_one_e_ints command line option mo_one_e_integrals (C variable) mo_one_e_ints command line option io_mo_integrals_e_n io_mo_integrals_kinetic io_mo_integrals_pseudo io_mo_one_e_integrals mo_integrals_e_n mo_integrals_kinetic mo_integrals_pseudo mo_one_e_integrals mo_overlap (C variable) mo_pseudo_grid pseudo command line option mo_pseudo_integrals (C variable) mo_spread_x (C variable) mo_spread_y (C variable) mo_spread_z (C variable) mo_to_ao: (C function) mo_to_ao_no_overlap: (C function) mo_two_e_erf_ints command line option io_mo_two_e_integrals_erf mo_two_e_int_erf_jj (C variable) mo_two_e_int_erf_jj_anti (C variable) mo_two_e_int_erf_jj_anti_from_ao (C variable) mo_two_e_int_erf_jj_exchange (C variable) mo_two_e_int_erf_jj_exchange_from_ao (C variable) mo_two_e_int_erf_jj_from_ao (C variable) mo_two_e_integral: (C function) mo_two_e_integral_erf: (C function) mo_two_e_integral_jj_from_ao (C variable) mo_two_e_integrals_erf_in_map (C variable) mo_two_e_integrals_erf_index: (C function) mo_two_e_integrals_in_map (C variable) mo_two_e_integrals_index: (C function) mo_two_e_integrals_jj (C variable) mo_two_e_integrals_jj_anti (C variable) mo_two_e_integrals_jj_anti_from_ao (C variable) mo_two_e_integrals_jj_exchange (C variable) mo_two_e_integrals_jj_exchange_from_ao (C variable) mo_two_e_integrals_vv_anti_from_ao (C variable) mo_two_e_integrals_vv_exchange_from_ao (C variable) mo_two_e_integrals_vv_from_ao (C variable) mo_two_e_ints command line option io_mo_two_e_integrals mo_integrals_threshold no_ivvv_integrals no_vvv_integrals no_vvvv_integrals modify_bitmasks_for_hole: (C function) modify_bitmasks_for_hole_in_out: (C function) modify_bitmasks_for_particl: (C function) mono_excitation_wee: (C function) mos_grad_in_r_array (C variable) mos_in_r_array (C variable) mos_in_r_array_transp (C variable) mos_lapl_in_r_array (C variable) mpi_bit_kind (C variable) mpi_initialized (C variable) mpi_master (C variable) mpi_print: (C function) mpi_rank (C variable) mpi_size (C variable) mu_erf ao_two_e_erf_ints command line option mu_erf_dft (C variable) multiply_poly: (C function)

N

n_act_orb (C variable) n_aos_max (C variable) n_cas_bitmask (C variable) n_core_inact_act_orb (C variable) n_core_inact_orb (C variable) n_core_orb (C variable) n_core_orb_allocate (C variable) n_del_orb (C variable) n_det determinants command line option n_det (C variable) n_det_alpha_unique (C variable) n_det_beta_unique (C variable) n_det_cas (C variable) n_det_generators (C variable) n_det_iterations iterations command line option n_det_max determinants command line option n_det_max_full determinants command line option n_det_non_cas (C variable) n_det_print_wf determinants command line option n_det_selectors (C variable) n_double_exc_bitmasks (C variable) n_double_selectors (C variable) n_generators_bitmask (C variable) n_generators_bitmask_restart (C variable) n_inact_orb (C variable) n_inact_orb_allocate (C variable) n_int determinants command line option n_int (C variable) n_it_max_dressed_ci dressing command line option n_it_scf_max scf_utils command line option n_iter iterations command line option n_iter (C variable) n_occ_pattern (C variable) n_points_final_grid (C variable) n_points_grid_per_atom (C variable) n_points_integration_angular (C variable) n_points_integration_angular_lebedev (C variable) n_points_radial_grid (C variable) n_pt_max_i_x (C variable) n_pt_max_integrals (C variable) n_pt_sup: (C function) n_single_exc_bitmasks (C variable) n_states determinants command line option n_states_diag davidson command line option n_states_diag (C variable) n_virt_orb (C variable)

n_virt_orb_allocate (C variable) nai_pol_mult: (C function) nai_pol_mult_erf: (C function) nai_pol_mult_erf_ao: (C function) new_parallel_job: (C function) new_zmq_pair_socket: (C function) new_zmq_pull_socket: (C function) new_zmq_push_socket: (C function) new_zmq_sub_socket: (C function) new_zmq_to_qp_run_socket: (C function) no_ivvv_integrals mo_two_e_ints command line option no_vvv_integrals mo_two_e_ints command line option no_vvvv_integrals mo_two_e_ints command line option normalize: (C function) nproc (C variable) nthreads_davidson (C variable) nthreads_pt2 (C variable) nucl_aos (C variable) nucl_aos_transposed (C variable) nucl_charge nuclei command line option nucl_charge_remove pseudo command line option nucl_coord nuclei command line option nucl_coord (C variable) nucl_coord_transp (C variable) nucl_dist (C variable) nucl_dist_2 (C variable) nucl_dist_inv (C variable) nucl_dist_vec_x (C variable) nucl_dist_vec_y (C variable) nucl_dist_vec_z (C variable) nucl_label nuclei command line option nucl_list_shell_aos (C variable) nucl_n_aos (C variable) nucl_num nuclei command line option nucl_num_shell_aos (C variable) nuclear_repulsion nuclei command line option nuclear_repulsion (C variable) nuclei command line option disk_access_nuclear_repulsion nucl_charge nucl_coord nucl_label nucl_num nuclear_repulsion number_of_holes: (C function) number_of_holes_verbose: (C function) number_of_particles: (C function) number_of_particles_verbose: (C function)

O

occ_pattern_of_det: (C function) occ_pattern_search_key: (C function) occ_pattern_to_dets: (C function) occ_pattern_to_dets_size: (C function) one_body_dm_mo_alpha_one_det (C variable) one_body_dm_mo_beta_one_det (C variable) one_e_dm_alpha_ao_for_dft (C variable) one_e_dm_alpha_at_r (C variable) one_e_dm_alpha_in_r (C variable) one_e_dm_and_grad_alpha_in_r (C variable) one_e_dm_and_grad_beta_in_r (C variable) one_e_dm_ao_alpha (C variable) one_e_dm_ao_beta (C variable) one_e_dm_average_mo_for_dft (C variable) one_e_dm_beta_ao_for_dft (C variable) one_e_dm_beta_at_r (C variable) one_e_dm_beta_in_r (C variable) one_e_dm_dagger_mo_spin_index (C variable) one_e_dm_mo (C variable) one_e_dm_mo_alpha (C variable) one_e_dm_mo_alpha_average (C variable) one_e_dm_mo_alpha_for_dft (C variable) one_e_dm_mo_beta (C variable) one_e_dm_mo_beta_average (C variable)

one_e_dm_mo_beta_for_dft (C variable) one_e_dm_mo_diff (C variable) one_e_dm_mo_for_dft (C variable) one_e_dm_mo_spin_index (C variable) one_e_energy (C variable) one_e_grad_2_dm_alpha_at_r (C variable) one_e_grad_2_dm_beta_at_r (C variable) one_e_spin_density_ao (C variable) one_e_spin_density_mo (C variable) only_expected_s2 davidson command line option ortho_canonical: (C function) ortho_lowdin: (C function) ortho_qr: (C function) ortho_qr_unblocked: (C function) orthonormalize_mos: (C function) output_cpu_time_0 (C variable) output_wall_time_0 (C variable) overlap_bourrin_deriv_x: (C function) overlap_bourrin_dipole: (C function) overlap_bourrin_spread: (C function) overlap_bourrin_x: (C function) overlap_gaussian_x: (C function) overlap_gaussian_xyz: (C function) overlap_x_abs: (C function)

P

past_d1: (C function) past_d2: (C function) perturb_buffer_by_mono_dummy: (C function) perturb_buffer_by_mono_epstein_nesbet: (C function) perturb_buffer_by_mono_epstein_nesbet_2x2: (C function) perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag: (C function) perturb_buffer_by_mono_moller_plesset: (C function) perturb_buffer_by_mono_qdpt: (C function) perturb_buffer_dummy: (C function) perturb_buffer_epstein_nesbet: (C function) perturb_buffer_epstein_nesbet_2x2: (C function) perturb_buffer_epstein_nesbet_2x2_no_ci_diag: (C function) perturb_buffer_moller_plesset: (C function) perturb_buffer_qdpt: (C function) perturbation command line option correlation_energy_ratio_max do_pt2 pt2_max pt2_relative_error phi_angular_integration_lebedev (C variable) plugins qp command line option potential_c_alpha_ao (C variable) potential_c_alpha_ao_lda (C variable) potential_c_alpha_ao_pbe (C variable) potential_c_alpha_mo (C variable) potential_c_beta_ao (C variable) potential_c_beta_ao_lda (C variable) potential_c_beta_ao_pbe (C variable) potential_c_beta_mo (C variable) potential_sr_c_alpha_ao_lda (C variable) potential_sr_c_alpha_ao_pbe (C variable) potential_sr_c_beta_ao_lda (C variable) potential_sr_c_beta_ao_pbe (C variable) potential_sr_x_alpha_ao_lda (C variable) potential_sr_x_alpha_ao_pbe (C variable) potential_sr_x_beta_ao_lda (C variable) potential_sr_x_beta_ao_pbe (C variable) potential_x_alpha_ao (C variable) potential_x_alpha_ao_lda (C variable) potential_x_alpha_ao_pbe (C variable) potential_x_alpha_mo (C variable) potential_x_beta_ao (C variable) potential_x_beta_ao_lda (C variable) potential_x_beta_ao_pbe (C variable) potential_x_beta_mo (C variable) primitive_value: (C function) print_det: (C function) print_extrapolated_energy: (C function) print_generators_bitmasks_holes: (C function) print_generators_bitmasks_holes_for_one_generator: (C function) print_generators_bitmasks_particles: (C function) print_generators_bitmasks_particles_for_one_generator: (C function) print_memory_usage: (C function) print_spindet: (C function) print_summary: (C function) provide_all_mo_integrals_erf: (C function) provide_everything: (C function) pseudo command line option ao_pseudo_grid do_pseudo mo_pseudo_grid nucl_charge_remove pseudo_dz_k pseudo_dz_kl pseudo_grid_rmax pseudo_grid_size pseudo_klocmax pseudo_kmax pseudo_lmax pseudo_n_k pseudo_n_kl pseudo_v_k pseudo_v_kl pseudo_dz_k pseudo command line option pseudo_dz_k_transp (C variable) pseudo_dz_kl pseudo command line option pseudo_dz_kl_transp (C variable) pseudo_grid_rmax pseudo command line option pseudo_grid_size pseudo command line option pseudo_klocmax pseudo command line option pseudo_kmax pseudo command line option pseudo_lmax pseudo command line option pseudo_n_k pseudo command line option pseudo_n_k_transp (C variable) pseudo_n_kl pseudo command line option pseudo_n_kl_transp (C variable) pseudo_v_k pseudo command line option pseudo_v_k_transp (C variable) pseudo_v_kl pseudo command line option pseudo_v_kl_transp (C variable)

psi_average_norm_contrib (C variable) psi_average_norm_contrib_sorted (C variable) psi_bilinear_matrix (C variable) psi_bilinear_matrix_columns (C variable) psi_bilinear_matrix_columns_loc (C variable) psi_bilinear_matrix_order (C variable) psi_bilinear_matrix_order_reverse (C variable) psi_bilinear_matrix_order_transp_reverse (C variable) psi_bilinear_matrix_rows (C variable) psi_bilinear_matrix_transp_columns (C variable) psi_bilinear_matrix_transp_order (C variable) psi_bilinear_matrix_transp_rows (C variable) psi_bilinear_matrix_transp_rows_loc (C variable) psi_bilinear_matrix_transp_values (C variable) psi_bilinear_matrix_values (C variable) psi_cas (C variable) psi_cas_coef (C variable) psi_cas_coef_sorted_bit (C variable) psi_cas_energy (C variable) psi_cas_energy_diagonalized (C variable) psi_cas_sorted_bit (C variable) psi_coef determinants command line option psi_coef (C variable) psi_coef_cas_diagonalized (C variable) psi_coef_generators (C variable) psi_coef_max (C variable) psi_coef_min (C variable) psi_coef_sorted (C variable) psi_coef_sorted_bit (C variable) psi_coef_sorted_gen (C variable) psi_det determinants command line option psi_det (C variable) psi_det_alpha (C variable) psi_det_alpha_unique (C variable) psi_det_beta (C variable) psi_det_beta_unique (C variable) psi_det_generators (C variable) psi_det_hii (C variable) psi_det_size (C variable) psi_det_sorted (C variable) psi_det_sorted_bit (C variable) psi_det_sorted_gen (C variable) psi_det_sorted_gen_order (C variable) psi_det_sorted_order (C variable) psi_dft_energy_h_core (C variable) psi_dft_energy_kinetic (C variable) psi_dft_energy_nuclear_elec (C variable) psi_energy (C variable) psi_energy_h_core (C variable) psi_energy_two_e (C variable) psi_energy_with_nucl_rep (C variable) psi_non_cas (C variable) psi_non_cas_coef (C variable) psi_non_cas_coef_sorted_bit (C variable) psi_non_cas_sorted_bit (C variable) psi_occ_pattern (C variable) psi_occ_pattern_hii (C variable) psi_s2 (C variable) psi_selectors (C variable) psi_selectors_coef (C variable) psi_selectors_coef_transp (C variable) psi_selectors_diag_h_mat (C variable) psi_selectors_size (C variable) pt2_collector: (C function) pt2_cw (C variable) pt2_dummy: (C function) pt2_e0_denominator (C variable) pt2_epstein_nesbet: (C function) pt2_epstein_nesbet_2x2: (C function) pt2_epstein_nesbet_2x2_no_ci_diag: (C function) pt2_f (C variable) pt2_find_sample: (C function) pt2_find_sample_lr: (C function) pt2_iterations iterations command line option pt2_j (C variable) pt2_max perturbation command line option pt2_mindetinfirstteeth (C variable) pt2_moller_plesset: (C function) pt2_n_0 (C variable) pt2_n_tasks (C variable) pt2_n_tasks_max (C variable) pt2_n_teeth (C variable) pt2_qdpt: (C function) pt2_r (C variable) pt2_relative_error perturbation command line option pt2_slave_inproc: (C function) pt2_stoch_istate (C variable) pt2_u (C variable) pt2_u_0 (C variable) pt2_w (C variable) pt2_w_t (C variable) pull_pt2: (C function) pull_pt2_results: (C function) pull_selection_results: (C function) push_integrals: (C function) push_pt2: (C function) push_pt2_results: (C function) push_selection_results: (C function)

Q

qp command line option convert_output_to_ezfio create_ezfio get has man plugins reset run set set_file set_frozen_core set_mo_class stop unset_file update qp_convert_output_to_ezfio command line option -o, --output=EZFIO_DIR qp_create_ezfio command line option -a, --au -b, --basis=<string> -c, --charge=<int> -d, --dummy=<float> -h, --help -m, --multiplicity=<int> -o, --output=EZFIO_DIR -p <string>, --pseudo=<string> -x, --cart qp_edit command line option -c, --check -h, --help -n, --ndet=<int> -s, --state=<range> qp_export_as_tgz command line option -h, --help QP_INPUT qp_kill_filename (C variable) qp_max_mem (C variable) qp_name command line option -h -r <new_name> --rename=<new_name>

qp_plugins command line option -i, --installed -n, --name=<plugin_name> -q, --repositories -r, --repository=<repo> -u, --uninstalled download <url> install <plugin_name> list uninstall <plugin_name> qp_run command line option -h, --help -p <string>, --prefix=<string> -s, --slave qp_run_address (C variable) qp_set_frozen_core command line option -q qp_set_mo_class command line option -a, --act=<range> -c, --core=<range> -d, --del=<range> -i, --inact=<range> -q, --query -v, --virt=<range> qp_stop command line option -c, --cancel -q, --query qp_stop: (C function) qp_stop_filename (C variable) qp_stop_variable (C variable) qp_test command line option -a -v qrpa: (C function) qrpad: (C function) qrpadd: (C function) quick_dsort: (C function) quick_i2sort: (C function) quick_i8sort: (C function) quick_isort: (C function) quick_sort: (C function)

R

read_dets: (C function) read_wf determinants command line option rec__quicksort: (C function) rec_d_quicksort: (C function) rec_i2_quicksort: (C function) rec_i8_quicksort: (C function) rec_i_quicksort: (C function) recentered_poly2: (C function) ref_bitmask (C variable) ref_bitmask_e_n_energy (C variable) ref_bitmask_energy (C variable) ref_bitmask_kinetic_energy (C variable) ref_bitmask_one_e_energy (C variable) ref_bitmask_two_e_energy (C variable) ref_closed_shell_bitmask (C variable) remove_duplicates_in_psi_det: (C function) remove_duplicates_in_selection_buffer: (C function) remove_small_contributions: (C function) reorder_core_orb: (C function) reset qp command line option reset_zmq_addresses: (C function) resident_memory: (C function) resize_h_apply_buffer: (C function) reunion_of_bitmask (C variable)

reunion_of_cas_inact_bitmask (C variable) reunion_of_core_inact_act_bitmask (C variable) reunion_of_core_inact_bitmask (C variable) rho_ab_to_rho_oc: (C function) rho_oc_to_rho_ab: (C function) rint1: (C function) rint: (C function) rint_large_n: (C function) rint_sum: (C function) rinteg: (C function) rintgauss: (C function) roothaan_hall_scf: (C function) routine: (C function) routine_e_conv: (C function) routine_example_psi_det: (C function) routine_save_one_e_dm: (C function) rs_ks_energy (C variable) run qp command line option run: (C function) run_cipsi: (C function) run_pt2_slave: (C function) run_selection_slave: (C function) run_slave_cipsi: (C function) run_slave_main: (C function) run_stochastic_cipsi: (C function)

S

s2_eig determinants command line option s2_matrix_all_dets (C variable) s2_u_0: (C function) s2_u_0_nstates: (C function) s2_values (C variable) s_half (C variable) s_half_inv (C variable) s_inv (C variable) s_mo_coef (C variable) s_z (C variable) s_z2_sz (C variable) sabpartial: (C function) save_energy: (C function) save_erf_two_e_integrals_ao: (C function) save_erf_two_e_integrals_mo: (C function) save_erf_two_e_ints_ao_into_ints_ao: (C function) save_erf_two_e_ints_mo_into_ints_mo: (C function) save_iterations: (C function) save_mos: (C function) save_mos_truncated: (C function) save_natural_mos: (C function) save_ref_determinant: (C function) save_wavefunction: (C function) save_wavefunction_general: (C function) save_wavefunction_specified: (C function) save_wavefunction_truncated: (C function) save_wavefunction_unsorted: (C function) scf_algorithm scf_utils command line option scf_density_matrix_ao (C variable) scf_density_matrix_ao_alpha (C variable) scf_density_matrix_ao_beta (C variable) scf_energy (C variable) scf_utils command line option energy frozen_orb_scf level_shift max_dim_diis mo_guess_type n_it_scf_max scf_algorithm thresh_scf threshold_diis select_connected: (C function) select_max (C variable) select_singles_and_doubles: (C function) selection_collector: (C function) selection_criterion (C variable) selection_criterion_factor (C variable) selection_criterion_min (C variable) selection_slave_inproc: (C function) selection_weight (C variable) set qp command line option

set_bit_to_integer: (C function) set_bitmask_hole_as_input: (C function) set_bitmask_particl_as_input: (C function) set_file qp command line option set_frozen_core qp command line option set_mo_class qp command line option set_natural_mos: (C function) set_order: (C function) set_order_big: (C function) shifting_constant (C variable) short_range_hartree (C variable) short_range_hartree_operator (C variable) single_exc_bitmask (C variable) singles_alpha_csc (C variable) singles_alpha_csc_idx (C variable) singles_alpha_csc_size (C variable) singles_beta_csc (C variable) singles_beta_csc_idx (C variable) singles_beta_csc_size (C variable) size:<str> command line option size_select_max (C variable) slater_bragg_radii (C variable) slater_bragg_radii_per_atom (C variable) slater_bragg_radii_per_atom_ua (C variable) slater_bragg_radii_ua (C variable) slater_bragg_type_inter_distance (C variable) slater_bragg_type_inter_distance_ua (C variable) sort: (C function) sort_dets_ab: (C function) sort_dets_ab_v: (C function) sort_dets_ba_v: (C function) sort_dets_by_det_search_key: (C function) sort_selection_buffer: (C function) sorted_dnumber: (C function) sorted_i2number: (C function) sorted_i8number: (C function) sorted_inumber: (C function) sorted_number: (C function) spin_det_search_key: (C function) splash_pq: (C function) spot_isinwf: (C function) state_average_weight determinants command line option state_average_weight (C variable) state_following davidson command line option step_function_becke: (C function) stop qp command line option svd: (C function) switch_qp_run_to_master: (C function)

T

tamiser: (C function) target_energy determinants command line option task_done_to_taskserver: (C function) tasks_done_to_taskserver: (C function) testteethbuilding: (C function) theta_angular_integration_lebedev (C variable) thresh_dressed_ci dressing command line option thresh_scf scf_utils command line option threshold_davidson davidson command line option threshold_diis scf_utils command line option

threshold_diis_nonzero (C variable) threshold_generators determinants command line option threshold_selectors (C variable) total_memory: (C function) trace_potential_xc (C variable) trace_v_h (C variable) trace_v_hxc (C variable) trace_v_xc (C variable) transpose: (C function) two_e_energy (C variable) two_e_integrals_index: (C function) two_e_integrals_index_reverse: (C function) type:<str> command line option

U

u_0_h_u_0: (C function) u_0_h_u_0_two_e: (C function) u_0_s2_u_0: (C function) u_dot_u: (C function) u_dot_v: (C function) uninstall <plugin_name> qp_plugins command line option

unpaired_alpha_electrons (C variable) unset_file qp command line option update qp command line option used_weight determinants command line option

V

v_e_n: (C function) v_grad_rho_oc_to_v_grad_rho_ab: (C function) v_phi: (C function) v_r: (C function) v_rho_ab_to_v_rho_oc: (C function)

v_rho_oc_to_v_rho_ab: (C function) v_theta: (C function) var_pt2_ratio (C variable) vcorrlr: (C function) virt_bitmask (C variable) virt_bitmask_4 (C variable)

W

wait_for_next_state: (C function) wait_for_state: (C function) wait_for_states: (C function) wall_time: (C function) wallis: (C function) weight_at_r (C variable) weight_occ_pattern (C variable) weights_angular_integration_lebedev (C variable) weights_angular_points (C variable) wf_of_psi_bilinear_matrix: (C function)

write_ao_basis: (C function) write_bool: (C function) write_double: (C function) write_geometry: (C function) write_git_log: (C function) write_int: (C function) write_intro_gamess: (C function) write_mo_basis: (C function) write_spindeterminants: (C function) write_time: (C function)

Z

zmq_abort: (C function) zmq_context (C variable) zmq_delete_task: (C function) zmq_delete_tasks: (C function) zmq_delete_tasks_async_recv: (C function) zmq_delete_tasks_async_send: (C function) zmq_get8_dvector: (C function) zmq_get8_ivector: (C function) zmq_get_dmatrix: (C function) zmq_get_dvector: (C function) zmq_get_i8matrix: (C function) zmq_get_imatrix: (C function) zmq_get_int: (C function) zmq_get_int_nompi: (C function) zmq_get_ivector: (C function) zmq_get_n_det: (C function) zmq_get_n_det_alpha_unique: (C function) zmq_get_n_det_beta_unique: (C function) zmq_get_n_det_generators: (C function) zmq_get_n_det_selectors: (C function) zmq_get_n_states: (C function) zmq_get_n_states_diag: (C function) zmq_get_psi: (C function) zmq_get_psi_bilinear: (C function) zmq_get_psi_bilinear_matrix_columns: (C function) zmq_get_psi_bilinear_matrix_order: (C function) zmq_get_psi_bilinear_matrix_rows: (C function) zmq_get_psi_bilinear_matrix_values: (C function) zmq_get_psi_coef: (C function) zmq_get_psi_det: (C function) zmq_get_psi_det_alpha_unique: (C function) zmq_get_psi_det_beta_unique: (C function) zmq_get_psi_det_size: (C function) zmq_get_psi_notouch: (C function) zmq_lock (C variable) zmq_port: (C function)

zmq_port_start (C variable) zmq_pt2: (C function) zmq_put8_dvector: (C function) zmq_put8_ivector: (C function) zmq_put_dmatrix: (C function) zmq_put_dvector: (C function) zmq_put_i8matrix: (C function) zmq_put_imatrix: (C function) zmq_put_int: (C function) zmq_put_ivector: (C function) zmq_put_n_det: (C function) zmq_put_n_det_alpha_unique: (C function) zmq_put_n_det_beta_unique: (C function) zmq_put_n_det_generators: (C function) zmq_put_n_det_selectors: (C function) zmq_put_n_states: (C function) zmq_put_n_states_diag: (C function) zmq_put_psi: (C function) zmq_put_psi_bilinear: (C function) zmq_put_psi_bilinear_matrix_columns: (C function) zmq_put_psi_bilinear_matrix_order: (C function) zmq_put_psi_bilinear_matrix_rows: (C function) zmq_put_psi_bilinear_matrix_values: (C function) zmq_put_psi_coef: (C function) zmq_put_psi_det: (C function) zmq_put_psi_det_alpha_unique: (C function) zmq_put_psi_det_beta_unique: (C function) zmq_put_psi_det_size: (C function) zmq_selection: (C function) zmq_set_running: (C function) zmq_socket_pair_inproc_address (C variable) zmq_socket_pull_inproc_address (C variable) zmq_socket_pull_tcp_address (C variable) zmq_socket_push_inproc_address (C variable) zmq_socket_push_tcp_address (C variable) zmq_socket_sub_tcp_address (C variable) zmq_state (C variable)