From ea6ff802415b1ea1827aea397dd11092c62fc83c Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 7 Mar 2019 18:30:25 +0100 Subject: [PATCH] Develop lcpq (#16) * Documentation * Typo --- docs/source/auto_generate.py | 13 +- docs/source/index.rst | 1 - docs/source/modules/dft_utils_one_e.rst | 314 ++ .../programmers_guide/index_providers.rst | 2940 +++++++++-------- docs/source/users_guide/excited_states.rst | 6 +- docs/source/users_guide/natural_orbitals.rst | 14 +- docs/source/users_guide/printing.rst | 14 +- docs/source/users_guide/quickstart.rst | 28 +- man/excited_states.1 | 6 +- man/natural_orbitals.1 | 10 +- man/printing.1 | 14 +- 11 files changed, 1848 insertions(+), 1512 deletions(-) diff --git a/docs/source/auto_generate.py b/docs/source/auto_generate.py index ff47c593..a4dd32ca 100755 --- a/docs/source/auto_generate.py +++ b/docs/source/auto_generate.py @@ -186,23 +186,28 @@ def generate_index(entities): with open(rst_file,'w') as f: rst = [ "Index of Providers", "------------------", - "" ] + "", + ".. hlist::", + ""] for e in sorted(entities.keys()): e = entities[e] if e["type"] == 'p': - rst.append("* :c:data:`%s`" % (e["name"])) + rst.append(" * :c:data:`%s`" % (e["name"])) - rst += [ "", + rst += [ "","", "Index of Subroutines/Functions", "------------------------------", + "", + ".. hlist::", "" ] for e in sorted(entities.keys()): e = entities[e] if e["type"] == 's': - rst.append("* :c:func:`%s`" % (e["name"])) + rst.append(" * :c:func:`%s`" % (e["name"])) + rst.append("\n") f.write(" \n".join(rst)) diff --git a/docs/source/index.rst b/docs/source/index.rst index 1760d420..d6f9617c 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -27,7 +27,6 @@ users_guide/natural_orbitals users_guide/printing users_guide/plugins - users_guide/qp_plugins users_guide/index diff --git a/docs/source/modules/dft_utils_one_e.rst b/docs/source/modules/dft_utils_one_e.rst index 05a75570..1e78a3f4 100644 --- a/docs/source/modules/dft_utils_one_e.rst +++ b/docs/source/modules/dft_utils_one_e.rst @@ -387,6 +387,320 @@ Providers * :c:data:`energy_x_sr_pbe` +.. c:var:: potential_sr_c_alpha_ao_lda + + + File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states) + + + short range correlation alpha/beta potentials with LDA functional on the |AO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + + +.. c:var:: potential_sr_c_alpha_ao_pbe + + + File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`n_states` + * :c:data:`pot_sr_grad_x_alpha_ao_pbe` + * :c:data:`pot_sr_scal_x_alpha_ao_pbe` + + + +.. c:var:: potential_sr_c_beta_ao_lda + + + File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states) + + + short range correlation alpha/beta potentials with LDA functional on the |AO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + + +.. c:var:: potential_sr_c_beta_ao_pbe + + + File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`n_states` + * :c:data:`pot_sr_grad_x_alpha_ao_pbe` + * :c:data:`pot_sr_scal_x_alpha_ao_pbe` + + + +.. c:var:: potential_sr_x_alpha_ao_lda + + + File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states) + + + short range exchange alpha/beta potentials with LDA functional on the |AO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + + +.. c:var:: potential_sr_x_alpha_ao_pbe + + + File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`n_states` + * :c:data:`pot_sr_grad_x_alpha_ao_pbe` + * :c:data:`pot_sr_scal_x_alpha_ao_pbe` + + + +.. c:var:: potential_sr_x_beta_ao_lda + + + File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states) + + + short range exchange alpha/beta potentials with LDA functional on the |AO| basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + + +.. c:var:: potential_sr_x_beta_ao_pbe + + + File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`n_states` + * :c:data:`pot_sr_grad_x_alpha_ao_pbe` + * :c:data:`pot_sr_scal_x_alpha_ao_pbe` + + + +.. c:var:: potential_sr_xc_alpha_ao_lda + + + File : :file:`dft_utils_one_e/sr_pot_ao_lda_smashed.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_xc_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_xc_beta_ao_lda (ao_num,ao_num,N_states) + + + short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vxc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + + +.. c:var:: potential_sr_xc_alpha_ao_pbe + + + File : :file:`dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_xc_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_xc_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`n_states` + * :c:data:`pot_sr_grad_xc_alpha_ao_pbe` + * :c:data:`pot_sr_scal_xc_alpha_ao_pbe` + + + +.. c:var:: potential_sr_xc_beta_ao_lda + + + File : :file:`dft_utils_one_e/sr_pot_ao_lda_smashed.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_xc_alpha_ao_lda (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_xc_beta_ao_lda (ao_num,ao_num,N_states) + + + short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`aos_in_r_array` + * :c:data:`aos_sr_vxc_alpha_lda_w` + * :c:data:`n_points_final_grid` + * :c:data:`n_states` + + + +.. c:var:: potential_sr_xc_beta_ao_pbe + + + File : :file:`dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f` + + .. code:: fortran + + double precision, allocatable :: potential_sr_xc_alpha_ao_pbe (ao_num,ao_num,N_states) + double precision, allocatable :: potential_sr_xc_beta_ao_pbe (ao_num,ao_num,N_states) + + + exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional + + Needs: + + .. hlist:: + :columns: 3 + + * :c:data:`ao_num` + * :c:data:`n_states` + * :c:data:`pot_sr_grad_xc_alpha_ao_pbe` + * :c:data:`pot_sr_scal_xc_alpha_ao_pbe` + + + .. c:var:: psi_dft_energy_h_core diff --git a/docs/source/programmers_guide/index_providers.rst b/docs/source/programmers_guide/index_providers.rst index 4faa03a1..179d90c4 100644 --- a/docs/source/programmers_guide/index_providers.rst +++ b/docs/source/programmers_guide/index_providers.rst @@ -1,1468 +1,1486 @@ Index of Providers ------------------ -* :c:data:`abs_psi_coef_max` -* :c:data:`abs_psi_coef_min` -* :c:data:`act_bitmask` -* :c:data:`alpha_knowles` -* :c:data:`angular_quadrature_points` -* :c:data:`ao_cart_to_sphe_coef` -* :c:data:`ao_cart_to_sphe_inv` -* :c:data:`ao_cart_to_sphe_num` -* :c:data:`ao_cart_to_sphe_overlap` -* :c:data:`ao_cartesian` -* :c:data:`ao_coef` -* :c:data:`ao_coef_normalization_factor` -* :c:data:`ao_coef_normalization_libint_factor` -* :c:data:`ao_coef_normalized` -* :c:data:`ao_coef_normalized_ordered` -* :c:data:`ao_coef_normalized_ordered_transp` -* :c:data:`ao_coef_normalized_ordered_transp_per_nucl` -* :c:data:`ao_deriv2_x` -* :c:data:`ao_deriv2_y` -* :c:data:`ao_deriv2_z` -* :c:data:`ao_deriv_1_x` -* :c:data:`ao_deriv_1_y` -* :c:data:`ao_deriv_1_z` -* :c:data:`ao_dipole_x` -* :c:data:`ao_dipole_y` -* :c:data:`ao_dipole_z` -* :c:data:`ao_effective_one_e_potential` -* :c:data:`ao_effective_one_e_potential_without_kin` -* :c:data:`ao_expo` -* :c:data:`ao_expo_ordered` -* :c:data:`ao_expo_ordered_transp` -* :c:data:`ao_expo_ordered_transp_per_nucl` -* :c:data:`ao_integrals_cache` -* :c:data:`ao_integrals_cache_max` -* :c:data:`ao_integrals_cache_min` -* :c:data:`ao_integrals_erf_cache` -* :c:data:`ao_integrals_erf_cache_max` -* :c:data:`ao_integrals_erf_cache_min` -* :c:data:`ao_integrals_erf_map` -* :c:data:`ao_integrals_map` -* :c:data:`ao_integrals_n_e` -* :c:data:`ao_integrals_n_e_per_atom` -* :c:data:`ao_integrals_threshold` -* :c:data:`ao_kinetic_integrals` -* :c:data:`ao_l` -* :c:data:`ao_l_char` -* :c:data:`ao_l_char_space` -* :c:data:`ao_l_max` -* :c:data:`ao_md5` -* :c:data:`ao_nucl` -* :c:data:`ao_num` -* :c:data:`ao_one_e_integrals` -* :c:data:`ao_one_e_integrals_diag` -* :c:data:`ao_ortho_canonical_coef` -* :c:data:`ao_ortho_canonical_coef_inv` -* :c:data:`ao_ortho_canonical_nucl_elec_integrals` -* :c:data:`ao_ortho_canonical_num` -* :c:data:`ao_ortho_canonical_overlap` -* :c:data:`ao_ortho_lowdin_coef` -* :c:data:`ao_ortho_lowdin_nucl_elec_integrals` -* :c:data:`ao_ortho_lowdin_overlap` -* :c:data:`ao_overlap` -* :c:data:`ao_overlap_abs` -* :c:data:`ao_overlap_x` -* :c:data:`ao_overlap_y` -* :c:data:`ao_overlap_z` -* :c:data:`ao_potential_alpha_xc` -* :c:data:`ao_potential_beta_xc` -* :c:data:`ao_power` -* :c:data:`ao_power_ordered_transp_per_nucl` -* :c:data:`ao_prim_num` -* :c:data:`ao_prim_num_max` -* :c:data:`ao_pseudo_integrals` -* :c:data:`ao_pseudo_integrals_local` -* :c:data:`ao_pseudo_integrals_non_local` -* :c:data:`ao_spread_x` -* :c:data:`ao_spread_y` -* :c:data:`ao_spread_z` -* :c:data:`ao_two_e_integral_alpha` -* :c:data:`ao_two_e_integral_beta` -* :c:data:`ao_two_e_integral_erf_schwartz` -* :c:data:`ao_two_e_integral_schwartz` -* :c:data:`ao_two_e_integrals_erf_in_map` -* :c:data:`ao_two_e_integrals_in_map` -* :c:data:`aos_dsr_vc_alpha_pbe_w` -* :c:data:`aos_dsr_vc_beta_pbe_w` -* :c:data:`aos_dsr_vx_alpha_pbe_w` -* :c:data:`aos_dsr_vx_beta_pbe_w` -* :c:data:`aos_dsr_vxc_alpha_pbe_w` -* :c:data:`aos_dsr_vxc_beta_pbe_w` -* :c:data:`aos_dvc_alpha_pbe_w` -* :c:data:`aos_dvc_beta_pbe_w` -* :c:data:`aos_dvx_alpha_pbe_w` -* :c:data:`aos_dvx_beta_pbe_w` -* :c:data:`aos_dvxc_alpha_pbe_w` -* :c:data:`aos_dvxc_beta_pbe_w` -* :c:data:`aos_grad_in_r_array` -* :c:data:`aos_grad_in_r_array_transp` -* :c:data:`aos_grad_in_r_array_transp_xyz` -* :c:data:`aos_in_r_array` -* :c:data:`aos_in_r_array_transp` -* :c:data:`aos_lapl_in_r_array` -* :c:data:`aos_lapl_in_r_array_transp` -* :c:data:`aos_sr_vc_alpha_lda_w` -* :c:data:`aos_sr_vc_alpha_pbe_w` -* :c:data:`aos_sr_vc_beta_lda_w` -* :c:data:`aos_sr_vc_beta_pbe_w` -* :c:data:`aos_sr_vx_alpha_lda_w` -* :c:data:`aos_sr_vx_alpha_pbe_w` -* :c:data:`aos_sr_vx_beta_lda_w` -* :c:data:`aos_sr_vx_beta_pbe_w` -* :c:data:`aos_sr_vxc_alpha_lda_w` -* :c:data:`aos_sr_vxc_alpha_pbe_w` -* :c:data:`aos_sr_vxc_beta_lda_w` -* :c:data:`aos_sr_vxc_beta_pbe_w` -* :c:data:`aos_vc_alpha_lda_w` -* :c:data:`aos_vc_alpha_pbe_w` -* :c:data:`aos_vc_beta_lda_w` -* :c:data:`aos_vc_beta_pbe_w` -* :c:data:`aos_vx_alpha_lda_w` -* :c:data:`aos_vx_alpha_pbe_w` -* :c:data:`aos_vx_beta_lda_w` -* :c:data:`aos_vx_beta_pbe_w` -* :c:data:`aos_vxc_alpha_lda_w` -* :c:data:`aos_vxc_alpha_pbe_w` -* :c:data:`aos_vxc_beta_lda_w` -* :c:data:`aos_vxc_beta_pbe_w` -* :c:data:`barycentric_electronic_energy` -* :c:data:`big_array_coulomb_integrals` -* :c:data:`big_array_exchange_integrals` -* :c:data:`binom` -* :c:data:`binom_int` -* :c:data:`binom_int_transp` -* :c:data:`binom_transp` -* :c:data:`c0_weight` -* :c:data:`cart_to_sphe_0` -* :c:data:`cart_to_sphe_1` -* :c:data:`cart_to_sphe_2` -* :c:data:`cart_to_sphe_3` -* :c:data:`cart_to_sphe_4` -* :c:data:`cart_to_sphe_5` -* :c:data:`cart_to_sphe_6` -* :c:data:`cart_to_sphe_7` -* :c:data:`cart_to_sphe_8` -* :c:data:`cart_to_sphe_9` -* :c:data:`cas_bitmask` -* :c:data:`center_of_mass` -* :c:data:`ci_eigenvectors` -* :c:data:`ci_electronic_energy` -* :c:data:`ci_energy` -* :c:data:`ci_s2` -* :c:data:`closed_shell_ref_bitmask` -* :c:data:`coef_hf_selector` -* :c:data:`core_bitmask` -* :c:data:`core_energy` -* :c:data:`core_energy_erf` -* :c:data:`core_fock_operator` -* :c:data:`core_fock_operator_erf` -* :c:data:`core_inact_act_bitmask_4` -* :c:data:`core_inact_virt_bitmask` -* :c:data:`correlation_energy_ratio_max` -* :c:data:`correlation_functional` -* :c:data:`damping_for_rs_dft` -* :c:data:`data_energy_proj` -* :c:data:`data_energy_var` -* :c:data:`data_one_e_dm_alpha_mo` -* :c:data:`data_one_e_dm_beta_mo` -* :c:data:`davidson_criterion` -* :c:data:`davidson_sze_max` -* :c:data:`degree_max_generators` -* :c:data:`degree_max_integration_lebedev` -* :c:data:`del_bitmask` -* :c:data:`delta_e_per_selector` -* :c:data:`density_for_dft` -* :c:data:`det_alpha_norm` -* :c:data:`det_beta_norm` -* :c:data:`det_to_occ_pattern` -* :c:data:`dft_type` -* :c:data:`diag_algorithm` -* :c:data:`diagonal_h_matrix_on_psi_det` -* :c:data:`dim_list_act_orb` -* :c:data:`dim_list_core_orb` -* :c:data:`dim_list_del_orb` -* :c:data:`dim_list_inact_orb` -* :c:data:`dim_list_virt_orb` -* :c:data:`disk_access_nuclear_repulsion` -* :c:data:`disk_based_davidson` -* :c:data:`distributed_davidson` -* :c:data:`do_ddci` -* :c:data:`do_direct_integrals` -* :c:data:`do_only_1h1p` -* :c:data:`do_pseudo` -* :c:data:`do_pt2` -* :c:data:`double_exc_bitmask` -* :c:data:`double_index_selectors` -* :c:data:`dr_radial_integral` -* :c:data:`dressed_column_idx` -* :c:data:`dressing_column_h` -* :c:data:`dressing_column_s` -* :c:data:`dtranspose` -* :c:data:`e_corr_double_only` -* :c:data:`e_corr_per_selectors` -* :c:data:`e_corr_second_order` -* :c:data:`e_correlation_dft` -* :c:data:`e_exchange_dft` -* :c:data:`effective_one_e_potential` -* :c:data:`effective_one_e_potential_without_kin` -* :c:data:`eigenvalues_fock_matrix_ao` -* :c:data:`eigenvectors_fock_matrix_ao` -* :c:data:`eigenvectors_fock_matrix_mo` -* :c:data:`elec_alpha_num` -* :c:data:`elec_beta_num` -* :c:data:`elec_num` -* :c:data:`elec_num_tab` -* :c:data:`element_mass` -* :c:data:`element_name` -* :c:data:`energy_c` -* :c:data:`energy_c_lda` -* :c:data:`energy_c_none` -* :c:data:`energy_c_pbe` -* :c:data:`energy_c_sr_lda` -* :c:data:`energy_c_sr_pbe` -* :c:data:`energy_iterations` -* :c:data:`energy_sr_c_lda` -* :c:data:`energy_sr_c_pbe` -* :c:data:`energy_sr_x_lda` -* :c:data:`energy_sr_x_pbe` -* :c:data:`energy_x` -* :c:data:`energy_x_lda` -* :c:data:`energy_x_none` -* :c:data:`energy_x_pbe` -* :c:data:`energy_x_sr_lda` -* :c:data:`energy_x_sr_pbe` -* :c:data:`exc_degree_per_selectors` -* :c:data:`exchange_functional` -* :c:data:`expected_s2` -* :c:data:`extra_e_contrib_density` -* :c:data:`extrapolate_fock_matrix` -* :c:data:`extrapolated_energy` -* :c:data:`ezfio_filename` -* :c:data:`ezfio_work_dir` -* :c:data:`fact_inv` -* :c:data:`file_lock` -* :c:data:`final_grid_points` -* :c:data:`final_weight_at_r` -* :c:data:`final_weight_at_r_vector` -* :c:data:`fock_matrix_alpha_no_xc_ao` -* :c:data:`fock_matrix_ao` -* :c:data:`fock_matrix_ao_alpha` -* :c:data:`fock_matrix_ao_beta` -* :c:data:`fock_matrix_beta_no_xc_ao` -* :c:data:`fock_matrix_diag_mo` -* :c:data:`fock_matrix_energy` -* :c:data:`fock_matrix_mo` -* :c:data:`fock_matrix_mo_alpha` -* :c:data:`fock_matrix_mo_beta` -* :c:data:`fock_operator_closed_shell_ref_bitmask` -* :c:data:`fock_wee_closed_shell` -* :c:data:`fps_spf_matrix_ao` -* :c:data:`fps_spf_matrix_mo` -* :c:data:`frozen_orb_scf` -* :c:data:`full_ijkl_bitmask` -* :c:data:`full_ijkl_bitmask_4` -* :c:data:`gauleg_t2` -* :c:data:`gauleg_w` -* :c:data:`general_primitive_integral` -* :c:data:`general_primitive_integral_erf` -* :c:data:`generators_bitmask` -* :c:data:`generators_bitmask_restart` -* :c:data:`gga_sr_type_functionals` -* :c:data:`gga_type_functionals` -* :c:data:`give_polynomial_mult_center_one_e_erf` -* :c:data:`give_polynomial_mult_center_one_e_erf_opt` -* :c:data:`global_selection_buffer` -* :c:data:`global_selection_buffer_lock` -* :c:data:`grid_points_per_atom` -* :c:data:`grid_points_radial` -* :c:data:`grid_type_sgn` -* :c:data:`h0_type` -* :c:data:`h_apply_buffer_allocated` -* :c:data:`h_apply_buffer_lock` -* :c:data:`h_matrix_all_dets` -* :c:data:`h_matrix_cas` -* :c:data:`hf_bitmask` -* :c:data:`hf_energy` -* :c:data:`hf_exchange` -* :c:data:`hf_one_electron_energy` -* :c:data:`hf_two_electron_energy` -* :c:data:`i2radix_sort` -* :c:data:`i8radix_sort` -* :c:data:`i8radix_sort_big` -* :c:data:`i_bitmask_gen` -* :c:data:`i_h_hf_per_selectors` -* :c:data:`i_x1_new` -* :c:data:`i_x1_pol_mult_a1` -* :c:data:`i_x1_pol_mult_a2` -* :c:data:`i_x1_pol_mult_one_e` -* :c:data:`i_x1_pol_mult_recurs` -* :c:data:`i_x2_new` -* :c:data:`i_x2_pol_mult` -* :c:data:`i_x2_pol_mult_one_e` -* :c:data:`idx_cas` -* :c:data:`idx_non_cas` -* :c:data:`inact_bitmask` -* :c:data:`inact_virt_bitmask` -* :c:data:`index_final_points` -* :c:data:`index_final_points_reverse` -* :c:data:`index_holes_bitmask` -* :c:data:`index_particl_bitmask` -* :c:data:`inertia_tensor` -* :c:data:`inertia_tensor_eigenvalues` -* :c:data:`inertia_tensor_eigenvectors` -* :c:data:`initialize_pt2_e0_denominator` -* :c:data:`insert_into_mo_integrals_erf_map` -* :c:data:`insert_into_mo_integrals_map` -* :c:data:`int_erf_3_index` -* :c:data:`int_erf_3_index_exc` -* :c:data:`inv_int` -* :c:data:`inv_selectors_coef_hf` -* :c:data:`inv_selectors_coef_hf_squared` -* :c:data:`io_ao_integrals_e_n` -* :c:data:`io_ao_integrals_kinetic` -* :c:data:`io_ao_integrals_overlap` -* :c:data:`io_ao_integrals_pseudo` -* :c:data:`io_ao_one_e_integrals` -* :c:data:`io_ao_two_e_integrals` -* :c:data:`io_ao_two_e_integrals_erf` -* :c:data:`io_mo_integrals_e_n` -* :c:data:`io_mo_integrals_kinetic` -* :c:data:`io_mo_integrals_pseudo` -* :c:data:`io_mo_one_e_integrals` -* :c:data:`io_mo_two_e_integrals` -* :c:data:`io_mo_two_e_integrals_erf` -* :c:data:`iradix_sort` -* :c:data:`iradix_sort_big` -* :c:data:`is_zmq_slave` -* :c:data:`ks_energy` -* :c:data:`l_to_character` -* :c:data:`level_shift` -* :c:data:`list_act` -* :c:data:`list_act_reverse` -* :c:data:`list_core` -* :c:data:`list_core_inact_act` -* :c:data:`list_core_inact_act_reverse` -* :c:data:`list_core_reverse` -* :c:data:`list_del` -* :c:data:`list_del_reverse` -* :c:data:`list_inact` -* :c:data:`list_inact_reverse` -* :c:data:`list_virt` -* :c:data:`list_virt_reverse` -* :c:data:`m_knowles` -* :c:data:`max_degree_exc` -* :c:data:`max_dim_diis` -* :c:data:`max_exc_pert` -* :c:data:`mo_class` -* :c:data:`mo_coef` -* :c:data:`mo_coef_begin_iteration` -* :c:data:`mo_coef_in_ao_ortho_basis` -* :c:data:`mo_coef_transp` -* :c:data:`mo_dipole_x` -* :c:data:`mo_dipole_y` -* :c:data:`mo_dipole_z` -* :c:data:`mo_guess_type` -* :c:data:`mo_integrals_cache` -* :c:data:`mo_integrals_cache_max` -* :c:data:`mo_integrals_cache_max_8` -* :c:data:`mo_integrals_cache_min` -* :c:data:`mo_integrals_cache_min_8` -* :c:data:`mo_integrals_erf_cache` -* :c:data:`mo_integrals_erf_cache_max` -* :c:data:`mo_integrals_erf_cache_min` -* :c:data:`mo_integrals_erf_map` -* :c:data:`mo_integrals_map` -* :c:data:`mo_integrals_n_e` -* :c:data:`mo_integrals_n_e_per_atom` -* :c:data:`mo_integrals_threshold` -* :c:data:`mo_kinetic_integrals` -* :c:data:`mo_label` -* :c:data:`mo_num` -* :c:data:`mo_occ` -* :c:data:`mo_one_e_integrals` -* :c:data:`mo_overlap` -* :c:data:`mo_pseudo_integrals` -* :c:data:`mo_spread_x` -* :c:data:`mo_spread_y` -* :c:data:`mo_spread_z` -* :c:data:`mo_two_e_int_erf_jj` -* :c:data:`mo_two_e_int_erf_jj_anti` -* :c:data:`mo_two_e_int_erf_jj_anti_from_ao` -* :c:data:`mo_two_e_int_erf_jj_exchange` -* :c:data:`mo_two_e_int_erf_jj_exchange_from_ao` -* :c:data:`mo_two_e_int_erf_jj_from_ao` -* :c:data:`mo_two_e_integral_jj_from_ao` -* :c:data:`mo_two_e_integrals_erf_in_map` -* :c:data:`mo_two_e_integrals_in_map` -* :c:data:`mo_two_e_integrals_jj` -* :c:data:`mo_two_e_integrals_jj_anti` -* :c:data:`mo_two_e_integrals_jj_anti_from_ao` -* :c:data:`mo_two_e_integrals_jj_exchange` -* :c:data:`mo_two_e_integrals_jj_exchange_from_ao` -* :c:data:`mo_two_e_integrals_vv_anti_from_ao` -* :c:data:`mo_two_e_integrals_vv_exchange_from_ao` -* :c:data:`mo_two_e_integrals_vv_from_ao` -* :c:data:`mos_grad_in_r_array` -* :c:data:`mos_in_r_array` -* :c:data:`mos_in_r_array_transp` -* :c:data:`mos_lapl_in_r_array` -* :c:data:`mpi_bit_kind` -* :c:data:`mpi_initialized` -* :c:data:`mpi_master` -* :c:data:`mpi_rank` -* :c:data:`mpi_size` -* :c:data:`mu_erf` -* :c:data:`mu_erf_dft` -* :c:data:`n_act_orb` -* :c:data:`n_aos_max` -* :c:data:`n_cas_bitmask` -* :c:data:`n_core_inact_act_orb` -* :c:data:`n_core_inact_orb` -* :c:data:`n_core_orb` -* :c:data:`n_core_orb_allocate` -* :c:data:`n_del_orb` -* :c:data:`n_det` -* :c:data:`n_det_alpha_unique` -* :c:data:`n_det_beta_unique` -* :c:data:`n_det_cas` -* :c:data:`n_det_generators` -* :c:data:`n_det_iterations` -* :c:data:`n_det_max` -* :c:data:`n_det_max_full` -* :c:data:`n_det_non_cas` -* :c:data:`n_det_print_wf` -* :c:data:`n_det_selectors` -* :c:data:`n_double_exc_bitmasks` -* :c:data:`n_double_selectors` -* :c:data:`n_generators_bitmask` -* :c:data:`n_generators_bitmask_restart` -* :c:data:`n_inact_orb` -* :c:data:`n_inact_orb_allocate` -* :c:data:`n_int` -* :c:data:`n_it_scf_max` -* :c:data:`n_iter` -* :c:data:`n_occ_pattern` -* :c:data:`n_points_final_grid` -* :c:data:`n_points_grid_per_atom` -* :c:data:`n_points_integration_angular` -* :c:data:`n_points_integration_angular_lebedev` -* :c:data:`n_points_radial_grid` -* :c:data:`n_pt_max_i_x` -* :c:data:`n_pt_max_integrals` -* :c:data:`n_single_exc_bitmasks` -* :c:data:`n_states` -* :c:data:`n_states_diag` -* :c:data:`n_virt_orb` -* :c:data:`n_virt_orb_allocate` -* :c:data:`no_core_density` -* :c:data:`no_ivvv_integrals` -* :c:data:`no_vvv_integrals` -* :c:data:`no_vvvv_integrals` -* :c:data:`nproc` -* :c:data:`nthreads_davidson` -* :c:data:`nthreads_pt2` -* :c:data:`nucl_aos` -* :c:data:`nucl_aos_transposed` -* :c:data:`nucl_charge` -* :c:data:`nucl_charge_remove` -* :c:data:`nucl_coord` -* :c:data:`nucl_coord_transp` -* :c:data:`nucl_dist` -* :c:data:`nucl_dist_2` -* :c:data:`nucl_dist_inv` -* :c:data:`nucl_dist_vec_x` -* :c:data:`nucl_dist_vec_y` -* :c:data:`nucl_dist_vec_z` -* :c:data:`nucl_label` -* :c:data:`nucl_list_shell_aos` -* :c:data:`nucl_n_aos` -* :c:data:`nucl_num` -* :c:data:`nucl_num_shell_aos` -* :c:data:`nuclear_repulsion` -* :c:data:`one_body_dm_mo_alpha_one_det` -* :c:data:`one_body_dm_mo_beta_one_det` -* :c:data:`one_e_dm_alpha_ao_for_dft` -* :c:data:`one_e_dm_alpha_at_r` -* :c:data:`one_e_dm_alpha_in_r` -* :c:data:`one_e_dm_and_grad_alpha_in_r` -* :c:data:`one_e_dm_and_grad_beta_in_r` -* :c:data:`one_e_dm_ao_alpha` -* :c:data:`one_e_dm_ao_beta` -* :c:data:`one_e_dm_average_mo_for_dft` -* :c:data:`one_e_dm_beta_ao_for_dft` -* :c:data:`one_e_dm_beta_at_r` -* :c:data:`one_e_dm_beta_in_r` -* :c:data:`one_e_dm_dagger_mo_spin_index` -* :c:data:`one_e_dm_mo` -* :c:data:`one_e_dm_mo_alpha` -* :c:data:`one_e_dm_mo_alpha_average` -* :c:data:`one_e_dm_mo_alpha_for_dft` -* :c:data:`one_e_dm_mo_beta` -* :c:data:`one_e_dm_mo_beta_average` -* :c:data:`one_e_dm_mo_beta_for_dft` -* :c:data:`one_e_dm_mo_diff` -* :c:data:`one_e_dm_mo_for_dft` -* :c:data:`one_e_dm_mo_spin_index` -* :c:data:`one_e_energy` -* :c:data:`one_e_grad_2_dm_alpha_at_r` -* :c:data:`one_e_grad_2_dm_beta_at_r` -* :c:data:`one_e_spin_density_ao` -* :c:data:`one_e_spin_density_mo` -* :c:data:`only_expected_s2` -* :c:data:`output_cpu_time_0` -* :c:data:`output_wall_time_0` -* :c:data:`overlap_gaussian_xyz` -* :c:data:`phi_angular_integration_lebedev` -* :c:data:`pot_grad_c_alpha_ao_pbe` -* :c:data:`pot_grad_c_beta_ao_pbe` -* :c:data:`pot_grad_x_alpha_ao_pbe` -* :c:data:`pot_grad_x_beta_ao_pbe` -* :c:data:`pot_grad_xc_alpha_ao_pbe` -* :c:data:`pot_grad_xc_beta_ao_pbe` -* :c:data:`pot_scal_c_alpha_ao_pbe` -* :c:data:`pot_scal_c_beta_ao_pbe` -* :c:data:`pot_scal_x_alpha_ao_pbe` -* :c:data:`pot_scal_x_beta_ao_pbe` -* :c:data:`pot_scal_xc_alpha_ao_pbe` -* :c:data:`pot_scal_xc_beta_ao_pbe` -* :c:data:`pot_sr_grad_c_alpha_ao_pbe` -* :c:data:`pot_sr_grad_c_beta_ao_pbe` -* :c:data:`pot_sr_grad_x_alpha_ao_pbe` -* :c:data:`pot_sr_grad_x_beta_ao_pbe` -* :c:data:`pot_sr_grad_xc_alpha_ao_pbe` -* :c:data:`pot_sr_grad_xc_beta_ao_pbe` -* :c:data:`pot_sr_scal_c_alpha_ao_pbe` -* :c:data:`pot_sr_scal_c_beta_ao_pbe` -* :c:data:`pot_sr_scal_x_alpha_ao_pbe` -* :c:data:`pot_sr_scal_x_beta_ao_pbe` -* :c:data:`pot_sr_scal_xc_alpha_ao_pbe` -* :c:data:`pot_sr_scal_xc_beta_ao_pbe` -* :c:data:`potential_c_alpha_ao` -* :c:data:`potential_c_alpha_ao_lda` -* :c:data:`potential_c_alpha_ao_none` -* :c:data:`potential_c_alpha_ao_pbe` -* :c:data:`potential_c_alpha_ao_sr_lda` -* :c:data:`potential_c_alpha_ao_sr_pbe` -* :c:data:`potential_c_alpha_mo` -* :c:data:`potential_c_beta_ao` -* :c:data:`potential_c_beta_ao_lda` -* :c:data:`potential_c_beta_ao_none` -* :c:data:`potential_c_beta_ao_pbe` -* :c:data:`potential_c_beta_ao_sr_lda` -* :c:data:`potential_c_beta_ao_sr_pbe` -* :c:data:`potential_c_beta_mo` -* :c:data:`potential_x_alpha_ao` -* :c:data:`potential_x_alpha_ao_lda` -* :c:data:`potential_x_alpha_ao_none` -* :c:data:`potential_x_alpha_ao_pbe` -* :c:data:`potential_x_alpha_ao_sr_lda` -* :c:data:`potential_x_alpha_ao_sr_pbe` -* :c:data:`potential_x_alpha_mo` -* :c:data:`potential_x_beta_ao` -* :c:data:`potential_x_beta_ao_lda` -* :c:data:`potential_x_beta_ao_none` -* :c:data:`potential_x_beta_ao_pbe` -* :c:data:`potential_x_beta_ao_sr_lda` -* :c:data:`potential_x_beta_ao_sr_pbe` -* :c:data:`potential_x_beta_mo` -* :c:data:`potential_xc_alpha_ao` -* :c:data:`potential_xc_alpha_ao_lda` -* :c:data:`potential_xc_alpha_ao_none` -* :c:data:`potential_xc_alpha_ao_pbe` -* :c:data:`potential_xc_alpha_ao_sr_lda` -* :c:data:`potential_xc_alpha_ao_sr_pbe` -* :c:data:`potential_xc_alpha_mo` -* :c:data:`potential_xc_beta_ao` -* :c:data:`potential_xc_beta_ao_lda` -* :c:data:`potential_xc_beta_ao_none` -* :c:data:`potential_xc_beta_ao_pbe` -* :c:data:`potential_xc_beta_ao_sr_lda` -* :c:data:`potential_xc_beta_ao_sr_pbe` -* :c:data:`potential_xc_beta_mo` -* :c:data:`pseudo_dz_k` -* :c:data:`pseudo_dz_k_transp` -* :c:data:`pseudo_dz_kl` -* :c:data:`pseudo_dz_kl_transp` -* :c:data:`pseudo_grid_rmax` -* :c:data:`pseudo_grid_size` -* :c:data:`pseudo_klocmax` -* :c:data:`pseudo_kmax` -* :c:data:`pseudo_lmax` -* :c:data:`pseudo_n_k` -* :c:data:`pseudo_n_k_transp` -* :c:data:`pseudo_n_kl` -* :c:data:`pseudo_n_kl_transp` -* :c:data:`pseudo_v_k` -* :c:data:`pseudo_v_k_transp` -* :c:data:`pseudo_v_kl` -* :c:data:`pseudo_v_kl_transp` -* :c:data:`psi_average_norm_contrib` -* :c:data:`psi_average_norm_contrib_sorted` -* :c:data:`psi_bilinear_matrix` -* :c:data:`psi_bilinear_matrix_columns` -* :c:data:`psi_bilinear_matrix_columns_loc` -* :c:data:`psi_bilinear_matrix_order` -* :c:data:`psi_bilinear_matrix_order_reverse` -* :c:data:`psi_bilinear_matrix_order_transp_reverse` -* :c:data:`psi_bilinear_matrix_rows` -* :c:data:`psi_bilinear_matrix_transp_columns` -* :c:data:`psi_bilinear_matrix_transp_order` -* :c:data:`psi_bilinear_matrix_transp_rows` -* :c:data:`psi_bilinear_matrix_transp_rows_loc` -* :c:data:`psi_bilinear_matrix_transp_values` -* :c:data:`psi_bilinear_matrix_values` -* :c:data:`psi_cas` -* :c:data:`psi_cas_coef` -* :c:data:`psi_cas_coef_sorted_bit` -* :c:data:`psi_cas_energy` -* :c:data:`psi_cas_energy_diagonalized` -* :c:data:`psi_cas_sorted_bit` -* :c:data:`psi_coef` -* :c:data:`psi_coef_cas_diagonalized` -* :c:data:`psi_coef_generators` -* :c:data:`psi_coef_max` -* :c:data:`psi_coef_min` -* :c:data:`psi_coef_sorted` -* :c:data:`psi_coef_sorted_bit` -* :c:data:`psi_coef_sorted_gen` -* :c:data:`psi_det` -* :c:data:`psi_det_alpha` -* :c:data:`psi_det_alpha_unique` -* :c:data:`psi_det_beta` -* :c:data:`psi_det_beta_unique` -* :c:data:`psi_det_generators` -* :c:data:`psi_det_hii` -* :c:data:`psi_det_size` -* :c:data:`psi_det_sorted` -* :c:data:`psi_det_sorted_bit` -* :c:data:`psi_det_sorted_gen` -* :c:data:`psi_det_sorted_gen_order` -* :c:data:`psi_det_sorted_order` -* :c:data:`psi_dft_energy_h_core` -* :c:data:`psi_dft_energy_kinetic` -* :c:data:`psi_dft_energy_nuclear_elec` -* :c:data:`psi_energy` -* :c:data:`psi_energy_h_core` -* :c:data:`psi_energy_two_e` -* :c:data:`psi_energy_with_nucl_rep` -* :c:data:`psi_non_cas` -* :c:data:`psi_non_cas_coef` -* :c:data:`psi_non_cas_coef_sorted_bit` -* :c:data:`psi_non_cas_sorted_bit` -* :c:data:`psi_occ_pattern` -* :c:data:`psi_occ_pattern_hii` -* :c:data:`psi_s2` -* :c:data:`psi_selectors` -* :c:data:`psi_selectors_coef` -* :c:data:`psi_selectors_coef_transp` -* :c:data:`psi_selectors_diag_h_mat` -* :c:data:`psi_selectors_size` -* :c:data:`pt2_cw` -* :c:data:`pt2_e0_denominator` -* :c:data:`pt2_f` -* :c:data:`pt2_iterations` -* :c:data:`pt2_j` -* :c:data:`pt2_max` -* :c:data:`pt2_mindetinfirstteeth` -* :c:data:`pt2_n_0` -* :c:data:`pt2_n_tasks` -* :c:data:`pt2_n_tasks_max` -* :c:data:`pt2_n_teeth` -* :c:data:`pt2_r` -* :c:data:`pt2_relative_error` -* :c:data:`pt2_stoch_istate` -* :c:data:`pt2_u` -* :c:data:`pt2_u_0` -* :c:data:`pt2_w` -* :c:data:`pt2_w_t` -* :c:data:`qp_kill_filename` -* :c:data:`qp_max_mem` -* :c:data:`qp_run_address` -* :c:data:`qp_stop_filename` -* :c:data:`qp_stop_variable` -* :c:data:`read_ao_integrals_e_n` -* :c:data:`read_ao_integrals_kinetic` -* :c:data:`read_ao_integrals_overlap` -* :c:data:`read_ao_integrals_pseudo` -* :c:data:`read_ao_one_e_integrals` -* :c:data:`read_ao_two_e_integrals` -* :c:data:`read_ao_two_e_integrals_erf` -* :c:data:`read_mo_integrals_e_n` -* :c:data:`read_mo_integrals_kinetic` -* :c:data:`read_mo_integrals_pseudo` -* :c:data:`read_mo_one_e_integrals` -* :c:data:`read_mo_two_e_integrals` -* :c:data:`read_mo_two_e_integrals_erf` -* :c:data:`read_nuclear_repulsion` -* :c:data:`read_wf` -* :c:data:`rec__quicksort` -* :c:data:`rec_d_quicksort` -* :c:data:`rec_i2_quicksort` -* :c:data:`rec_i8_quicksort` -* :c:data:`rec_i_quicksort` -* :c:data:`ref_bitmask` -* :c:data:`ref_bitmask_e_n_energy` -* :c:data:`ref_bitmask_energy` -* :c:data:`ref_bitmask_energy_aa` -* :c:data:`ref_bitmask_energy_ab` -* :c:data:`ref_bitmask_energy_bb` -* :c:data:`ref_bitmask_kinetic_energy` -* :c:data:`ref_bitmask_one_e_energy` -* :c:data:`ref_bitmask_two_e_energy` -* :c:data:`ref_closed_shell_bitmask` -* :c:data:`reunion_of_bitmask` -* :c:data:`reunion_of_cas_inact_bitmask` -* :c:data:`reunion_of_core_inact_act_bitmask` -* :c:data:`reunion_of_core_inact_bitmask` -* :c:data:`rs_ks_energy` -* :c:data:`s2_eig` -* :c:data:`s2_matrix_all_dets` -* :c:data:`s2_values` -* :c:data:`s_half` -* :c:data:`s_half_inv` -* :c:data:`s_inv` -* :c:data:`s_mo_coef` -* :c:data:`s_z` -* :c:data:`s_z2_sz` -* :c:data:`same_xc_func` -* :c:data:`scf_algorithm` -* :c:data:`scf_density_matrix_ao` -* :c:data:`scf_density_matrix_ao_alpha` -* :c:data:`scf_density_matrix_ao_beta` -* :c:data:`scf_energy` -* :c:data:`select_max` -* :c:data:`selection_criterion` -* :c:data:`selection_criterion_factor` -* :c:data:`selection_criterion_min` -* :c:data:`selection_weight` -* :c:data:`short_range_hartree` -* :c:data:`short_range_hartree_operator` -* :c:data:`single_exc_bitmask` -* :c:data:`singles_alpha_csc` -* :c:data:`singles_alpha_csc_idx` -* :c:data:`singles_alpha_csc_size` -* :c:data:`singles_beta_csc` -* :c:data:`singles_beta_csc_idx` -* :c:data:`singles_beta_csc_size` -* :c:data:`size_select_max` -* :c:data:`slater_bragg_radii` -* :c:data:`slater_bragg_radii_per_atom` -* :c:data:`slater_bragg_radii_per_atom_ua` -* :c:data:`slater_bragg_radii_ua` -* :c:data:`slater_bragg_type_inter_distance` -* :c:data:`slater_bragg_type_inter_distance_ua` -* :c:data:`state_average_weight` -* :c:data:`state_following` -* :c:data:`target_energy` -* :c:data:`theta_angular_integration_lebedev` -* :c:data:`thresh_scf` -* :c:data:`threshold_davidson` -* :c:data:`threshold_diis` -* :c:data:`threshold_diis_nonzero` -* :c:data:`threshold_generators` -* :c:data:`threshold_selectors` -* :c:data:`trace_potential_xc` -* :c:data:`trace_v_h` -* :c:data:`trace_v_hxc` -* :c:data:`trace_v_xc` -* :c:data:`trace_v_xc_new` -* :c:data:`transpose` -* :c:data:`two_e_energy` -* :c:data:`unpaired_alpha_electrons` -* :c:data:`used_weight` -* :c:data:`var_pt2_ratio` -* :c:data:`variance_max` -* :c:data:`virt_bitmask` -* :c:data:`virt_bitmask_4` -* :c:data:`weight_at_r` -* :c:data:`weight_occ_pattern` -* :c:data:`weights_angular_integration_lebedev` -* :c:data:`weights_angular_points` -* :c:data:`write_ao_integrals_e_n` -* :c:data:`write_ao_integrals_kinetic` -* :c:data:`write_ao_integrals_overlap` -* :c:data:`write_ao_integrals_pseudo` -* :c:data:`write_ao_one_e_integrals` -* :c:data:`write_ao_two_e_integrals` -* :c:data:`write_ao_two_e_integrals_erf` -* :c:data:`write_mo_integrals_e_n` -* :c:data:`write_mo_integrals_kinetic` -* :c:data:`write_mo_integrals_pseudo` -* :c:data:`write_mo_one_e_integrals` -* :c:data:`write_mo_two_e_integrals` -* :c:data:`write_mo_two_e_integrals_erf` -* :c:data:`write_nuclear_repulsion` -* :c:data:`zmq_context` -* :c:data:`zmq_lock` -* :c:data:`zmq_port_start` -* :c:data:`zmq_socket_pair_inproc_address` -* :c:data:`zmq_socket_pull_inproc_address` -* :c:data:`zmq_socket_pull_tcp_address` -* :c:data:`zmq_socket_push_inproc_address` -* :c:data:`zmq_socket_push_tcp_address` -* :c:data:`zmq_socket_sub_tcp_address` -* :c:data:`zmq_state` +.. hlist:: + + * :c:data:`abs_psi_coef_max` + * :c:data:`abs_psi_coef_min` + * :c:data:`act_bitmask` + * :c:data:`alpha_knowles` + * :c:data:`angular_quadrature_points` + * :c:data:`ao_cart_to_sphe_coef` + * :c:data:`ao_cart_to_sphe_inv` + * :c:data:`ao_cart_to_sphe_num` + * :c:data:`ao_cart_to_sphe_overlap` + * :c:data:`ao_cartesian` + * :c:data:`ao_coef` + * :c:data:`ao_coef_normalization_factor` + * :c:data:`ao_coef_normalization_libint_factor` + * :c:data:`ao_coef_normalized` + * :c:data:`ao_coef_normalized_ordered` + * :c:data:`ao_coef_normalized_ordered_transp` + * :c:data:`ao_coef_normalized_ordered_transp_per_nucl` + * :c:data:`ao_deriv2_x` + * :c:data:`ao_deriv2_y` + * :c:data:`ao_deriv2_z` + * :c:data:`ao_deriv_1_x` + * :c:data:`ao_deriv_1_y` + * :c:data:`ao_deriv_1_z` + * :c:data:`ao_dipole_x` + * :c:data:`ao_dipole_y` + * :c:data:`ao_dipole_z` + * :c:data:`ao_effective_one_e_potential` + * :c:data:`ao_effective_one_e_potential_without_kin` + * :c:data:`ao_expo` + * :c:data:`ao_expo_ordered` + * :c:data:`ao_expo_ordered_transp` + * :c:data:`ao_expo_ordered_transp_per_nucl` + * :c:data:`ao_integrals_cache` + * :c:data:`ao_integrals_cache_max` + * :c:data:`ao_integrals_cache_min` + * :c:data:`ao_integrals_erf_cache` + * :c:data:`ao_integrals_erf_cache_max` + * :c:data:`ao_integrals_erf_cache_min` + * :c:data:`ao_integrals_erf_map` + * :c:data:`ao_integrals_map` + * :c:data:`ao_integrals_n_e` + * :c:data:`ao_integrals_n_e_per_atom` + * :c:data:`ao_integrals_threshold` + * :c:data:`ao_kinetic_integrals` + * :c:data:`ao_l` + * :c:data:`ao_l_char` + * :c:data:`ao_l_char_space` + * :c:data:`ao_l_max` + * :c:data:`ao_md5` + * :c:data:`ao_nucl` + * :c:data:`ao_num` + * :c:data:`ao_one_e_integrals` + * :c:data:`ao_one_e_integrals_diag` + * :c:data:`ao_ortho_canonical_coef` + * :c:data:`ao_ortho_canonical_coef_inv` + * :c:data:`ao_ortho_canonical_nucl_elec_integrals` + * :c:data:`ao_ortho_canonical_num` + * :c:data:`ao_ortho_canonical_overlap` + * :c:data:`ao_ortho_lowdin_coef` + * :c:data:`ao_ortho_lowdin_nucl_elec_integrals` + * :c:data:`ao_ortho_lowdin_overlap` + * :c:data:`ao_overlap` + * :c:data:`ao_overlap_abs` + * :c:data:`ao_overlap_x` + * :c:data:`ao_overlap_y` + * :c:data:`ao_overlap_z` + * :c:data:`ao_potential_alpha_xc` + * :c:data:`ao_potential_beta_xc` + * :c:data:`ao_power` + * :c:data:`ao_power_ordered_transp_per_nucl` + * :c:data:`ao_prim_num` + * :c:data:`ao_prim_num_max` + * :c:data:`ao_pseudo_integrals` + * :c:data:`ao_pseudo_integrals_local` + * :c:data:`ao_pseudo_integrals_non_local` + * :c:data:`ao_spread_x` + * :c:data:`ao_spread_y` + * :c:data:`ao_spread_z` + * :c:data:`ao_two_e_integral_alpha` + * :c:data:`ao_two_e_integral_beta` + * :c:data:`ao_two_e_integral_erf_schwartz` + * :c:data:`ao_two_e_integral_schwartz` + * :c:data:`ao_two_e_integrals_erf_in_map` + * :c:data:`ao_two_e_integrals_in_map` + * :c:data:`aos_dsr_vc_alpha_pbe_w` + * :c:data:`aos_dsr_vc_beta_pbe_w` + * :c:data:`aos_dsr_vx_alpha_pbe_w` + * :c:data:`aos_dsr_vx_beta_pbe_w` + * :c:data:`aos_dsr_vxc_alpha_pbe_w` + * :c:data:`aos_dsr_vxc_beta_pbe_w` + * :c:data:`aos_dvc_alpha_pbe_w` + * :c:data:`aos_dvc_beta_pbe_w` + * :c:data:`aos_dvx_alpha_pbe_w` + * :c:data:`aos_dvx_beta_pbe_w` + * :c:data:`aos_dvxc_alpha_pbe_w` + * :c:data:`aos_dvxc_beta_pbe_w` + * :c:data:`aos_grad_in_r_array` + * :c:data:`aos_grad_in_r_array_transp` + * :c:data:`aos_grad_in_r_array_transp_xyz` + * :c:data:`aos_in_r_array` + * :c:data:`aos_in_r_array_transp` + * :c:data:`aos_lapl_in_r_array` + * :c:data:`aos_lapl_in_r_array_transp` + * :c:data:`aos_sr_vc_alpha_lda_w` + * :c:data:`aos_sr_vc_alpha_pbe_w` + * :c:data:`aos_sr_vc_beta_lda_w` + * :c:data:`aos_sr_vc_beta_pbe_w` + * :c:data:`aos_sr_vx_alpha_lda_w` + * :c:data:`aos_sr_vx_alpha_pbe_w` + * :c:data:`aos_sr_vx_beta_lda_w` + * :c:data:`aos_sr_vx_beta_pbe_w` + * :c:data:`aos_sr_vxc_alpha_lda_w` + * :c:data:`aos_sr_vxc_alpha_pbe_w` + * :c:data:`aos_sr_vxc_beta_lda_w` + * :c:data:`aos_sr_vxc_beta_pbe_w` + * :c:data:`aos_vc_alpha_lda_w` + * :c:data:`aos_vc_alpha_pbe_w` + * :c:data:`aos_vc_beta_lda_w` + * :c:data:`aos_vc_beta_pbe_w` + * :c:data:`aos_vx_alpha_lda_w` + * :c:data:`aos_vx_alpha_pbe_w` + * :c:data:`aos_vx_beta_lda_w` + * :c:data:`aos_vx_beta_pbe_w` + * :c:data:`aos_vxc_alpha_lda_w` + * :c:data:`aos_vxc_alpha_pbe_w` + * :c:data:`aos_vxc_beta_lda_w` + * :c:data:`aos_vxc_beta_pbe_w` + * :c:data:`barycentric_electronic_energy` + * :c:data:`big_array_coulomb_integrals` + * :c:data:`big_array_exchange_integrals` + * :c:data:`binom` + * :c:data:`binom_int` + * :c:data:`binom_int_transp` + * :c:data:`binom_transp` + * :c:data:`c0_weight` + * :c:data:`cart_to_sphe_0` + * :c:data:`cart_to_sphe_1` + * :c:data:`cart_to_sphe_2` + * :c:data:`cart_to_sphe_3` + * :c:data:`cart_to_sphe_4` + * :c:data:`cart_to_sphe_5` + * :c:data:`cart_to_sphe_6` + * :c:data:`cart_to_sphe_7` + * :c:data:`cart_to_sphe_8` + * :c:data:`cart_to_sphe_9` + * :c:data:`cas_bitmask` + * :c:data:`center_of_mass` + * :c:data:`ci_eigenvectors` + * :c:data:`ci_electronic_energy` + * :c:data:`ci_energy` + * :c:data:`ci_s2` + * :c:data:`closed_shell_ref_bitmask` + * :c:data:`coef_hf_selector` + * :c:data:`core_bitmask` + * :c:data:`core_energy` + * :c:data:`core_energy_erf` + * :c:data:`core_fock_operator` + * :c:data:`core_fock_operator_erf` + * :c:data:`core_inact_act_bitmask_4` + * :c:data:`core_inact_virt_bitmask` + * :c:data:`correlation_energy_ratio_max` + * :c:data:`correlation_functional` + * :c:data:`damping_for_rs_dft` + * :c:data:`data_energy_proj` + * :c:data:`data_energy_var` + * :c:data:`data_one_e_dm_alpha_mo` + * :c:data:`data_one_e_dm_beta_mo` + * :c:data:`davidson_criterion` + * :c:data:`davidson_sze_max` + * :c:data:`degree_max_generators` + * :c:data:`degree_max_integration_lebedev` + * :c:data:`del_bitmask` + * :c:data:`delta_e_per_selector` + * :c:data:`density_for_dft` + * :c:data:`det_alpha_norm` + * :c:data:`det_beta_norm` + * :c:data:`det_to_occ_pattern` + * :c:data:`dft_type` + * :c:data:`diag_algorithm` + * :c:data:`diagonal_h_matrix_on_psi_det` + * :c:data:`dim_list_act_orb` + * :c:data:`dim_list_core_orb` + * :c:data:`dim_list_del_orb` + * :c:data:`dim_list_inact_orb` + * :c:data:`dim_list_virt_orb` + * :c:data:`disk_access_nuclear_repulsion` + * :c:data:`disk_based_davidson` + * :c:data:`distributed_davidson` + * :c:data:`do_ddci` + * :c:data:`do_direct_integrals` + * :c:data:`do_only_1h1p` + * :c:data:`do_pseudo` + * :c:data:`do_pt2` + * :c:data:`double_exc_bitmask` + * :c:data:`double_index_selectors` + * :c:data:`dr_radial_integral` + * :c:data:`dressed_column_idx` + * :c:data:`dressing_column_h` + * :c:data:`dressing_column_s` + * :c:data:`dtranspose` + * :c:data:`e_corr_double_only` + * :c:data:`e_corr_per_selectors` + * :c:data:`e_corr_second_order` + * :c:data:`e_correlation_dft` + * :c:data:`e_exchange_dft` + * :c:data:`effective_one_e_potential` + * :c:data:`effective_one_e_potential_without_kin` + * :c:data:`eigenvalues_fock_matrix_ao` + * :c:data:`eigenvectors_fock_matrix_ao` + * :c:data:`eigenvectors_fock_matrix_mo` + * :c:data:`elec_alpha_num` + * :c:data:`elec_beta_num` + * :c:data:`elec_num` + * :c:data:`elec_num_tab` + * :c:data:`element_mass` + * :c:data:`element_name` + * :c:data:`energy_c` + * :c:data:`energy_c_lda` + * :c:data:`energy_c_none` + * :c:data:`energy_c_pbe` + * :c:data:`energy_c_sr_lda` + * :c:data:`energy_c_sr_pbe` + * :c:data:`energy_iterations` + * :c:data:`energy_sr_c_lda` + * :c:data:`energy_sr_c_pbe` + * :c:data:`energy_sr_x_lda` + * :c:data:`energy_sr_x_pbe` + * :c:data:`energy_x` + * :c:data:`energy_x_lda` + * :c:data:`energy_x_none` + * :c:data:`energy_x_pbe` + * :c:data:`energy_x_sr_lda` + * :c:data:`energy_x_sr_pbe` + * :c:data:`exc_degree_per_selectors` + * :c:data:`exchange_functional` + * :c:data:`expected_s2` + * :c:data:`extra_e_contrib_density` + * :c:data:`extrapolate_fock_matrix` + * :c:data:`extrapolated_energy` + * :c:data:`ezfio_filename` + * :c:data:`ezfio_work_dir` + * :c:data:`fact_inv` + * :c:data:`file_lock` + * :c:data:`final_grid_points` + * :c:data:`final_weight_at_r` + * :c:data:`final_weight_at_r_vector` + * :c:data:`fock_matrix_alpha_no_xc_ao` + * :c:data:`fock_matrix_ao` + * :c:data:`fock_matrix_ao_alpha` + * :c:data:`fock_matrix_ao_beta` + * :c:data:`fock_matrix_beta_no_xc_ao` + * :c:data:`fock_matrix_diag_mo` + * :c:data:`fock_matrix_energy` + * :c:data:`fock_matrix_mo` + * :c:data:`fock_matrix_mo_alpha` + * :c:data:`fock_matrix_mo_beta` + * :c:data:`fock_operator_closed_shell_ref_bitmask` + * :c:data:`fock_wee_closed_shell` + * :c:data:`fps_spf_matrix_ao` + * :c:data:`fps_spf_matrix_mo` + * :c:data:`frozen_orb_scf` + * :c:data:`full_ijkl_bitmask` + * :c:data:`full_ijkl_bitmask_4` + * :c:data:`gauleg_t2` + * :c:data:`gauleg_w` + * :c:data:`general_primitive_integral` + * :c:data:`general_primitive_integral_erf` + * :c:data:`generators_bitmask` + * :c:data:`generators_bitmask_restart` + * :c:data:`gga_sr_type_functionals` + * :c:data:`gga_type_functionals` + * :c:data:`give_polynomial_mult_center_one_e_erf` + * :c:data:`give_polynomial_mult_center_one_e_erf_opt` + * :c:data:`global_selection_buffer` + * :c:data:`global_selection_buffer_lock` + * :c:data:`grid_points_per_atom` + * :c:data:`grid_points_radial` + * :c:data:`grid_type_sgn` + * :c:data:`h0_type` + * :c:data:`h_apply_buffer_allocated` + * :c:data:`h_apply_buffer_lock` + * :c:data:`h_matrix_all_dets` + * :c:data:`h_matrix_cas` + * :c:data:`hf_bitmask` + * :c:data:`hf_energy` + * :c:data:`hf_exchange` + * :c:data:`hf_one_electron_energy` + * :c:data:`hf_two_electron_energy` + * :c:data:`i2radix_sort` + * :c:data:`i8radix_sort` + * :c:data:`i8radix_sort_big` + * :c:data:`i_bitmask_gen` + * :c:data:`i_h_hf_per_selectors` + * :c:data:`i_x1_new` + * :c:data:`i_x1_pol_mult_a1` + * :c:data:`i_x1_pol_mult_a2` + * :c:data:`i_x1_pol_mult_one_e` + * :c:data:`i_x1_pol_mult_recurs` + * :c:data:`i_x2_new` + * :c:data:`i_x2_pol_mult` + * :c:data:`i_x2_pol_mult_one_e` + * :c:data:`idx_cas` + * :c:data:`idx_non_cas` + * :c:data:`inact_bitmask` + * :c:data:`inact_virt_bitmask` + * :c:data:`index_final_points` + * :c:data:`index_final_points_reverse` + * :c:data:`index_holes_bitmask` + * :c:data:`index_particl_bitmask` + * :c:data:`inertia_tensor` + * :c:data:`inertia_tensor_eigenvalues` + * :c:data:`inertia_tensor_eigenvectors` + * :c:data:`initialize_pt2_e0_denominator` + * :c:data:`insert_into_mo_integrals_erf_map` + * :c:data:`insert_into_mo_integrals_map` + * :c:data:`int_erf_3_index` + * :c:data:`int_erf_3_index_exc` + * :c:data:`inv_int` + * :c:data:`inv_selectors_coef_hf` + * :c:data:`inv_selectors_coef_hf_squared` + * :c:data:`io_ao_integrals_e_n` + * :c:data:`io_ao_integrals_kinetic` + * :c:data:`io_ao_integrals_overlap` + * :c:data:`io_ao_integrals_pseudo` + * :c:data:`io_ao_one_e_integrals` + * :c:data:`io_ao_two_e_integrals` + * :c:data:`io_ao_two_e_integrals_erf` + * :c:data:`io_mo_integrals_e_n` + * :c:data:`io_mo_integrals_kinetic` + * :c:data:`io_mo_integrals_pseudo` + * :c:data:`io_mo_one_e_integrals` + * :c:data:`io_mo_two_e_integrals` + * :c:data:`io_mo_two_e_integrals_erf` + * :c:data:`iradix_sort` + * :c:data:`iradix_sort_big` + * :c:data:`is_zmq_slave` + * :c:data:`ks_energy` + * :c:data:`l_to_character` + * :c:data:`level_shift` + * :c:data:`list_act` + * :c:data:`list_act_reverse` + * :c:data:`list_core` + * :c:data:`list_core_inact_act` + * :c:data:`list_core_inact_act_reverse` + * :c:data:`list_core_reverse` + * :c:data:`list_del` + * :c:data:`list_del_reverse` + * :c:data:`list_inact` + * :c:data:`list_inact_reverse` + * :c:data:`list_virt` + * :c:data:`list_virt_reverse` + * :c:data:`m_knowles` + * :c:data:`max_degree_exc` + * :c:data:`max_dim_diis` + * :c:data:`max_exc_pert` + * :c:data:`mo_class` + * :c:data:`mo_coef` + * :c:data:`mo_coef_begin_iteration` + * :c:data:`mo_coef_in_ao_ortho_basis` + * :c:data:`mo_coef_transp` + * :c:data:`mo_dipole_x` + * :c:data:`mo_dipole_y` + * :c:data:`mo_dipole_z` + * :c:data:`mo_guess_type` + * :c:data:`mo_integrals_cache` + * :c:data:`mo_integrals_cache_max` + * :c:data:`mo_integrals_cache_max_8` + * :c:data:`mo_integrals_cache_min` + * :c:data:`mo_integrals_cache_min_8` + * :c:data:`mo_integrals_erf_cache` + * :c:data:`mo_integrals_erf_cache_max` + * :c:data:`mo_integrals_erf_cache_min` + * :c:data:`mo_integrals_erf_map` + * :c:data:`mo_integrals_map` + * :c:data:`mo_integrals_n_e` + * :c:data:`mo_integrals_n_e_per_atom` + * :c:data:`mo_integrals_threshold` + * :c:data:`mo_kinetic_integrals` + * :c:data:`mo_label` + * :c:data:`mo_num` + * :c:data:`mo_occ` + * :c:data:`mo_one_e_integrals` + * :c:data:`mo_overlap` + * :c:data:`mo_pseudo_integrals` + * :c:data:`mo_spread_x` + * :c:data:`mo_spread_y` + * :c:data:`mo_spread_z` + * :c:data:`mo_two_e_int_erf_jj` + * :c:data:`mo_two_e_int_erf_jj_anti` + * :c:data:`mo_two_e_int_erf_jj_anti_from_ao` + * :c:data:`mo_two_e_int_erf_jj_exchange` + * :c:data:`mo_two_e_int_erf_jj_exchange_from_ao` + * :c:data:`mo_two_e_int_erf_jj_from_ao` + * :c:data:`mo_two_e_integral_jj_from_ao` + * :c:data:`mo_two_e_integrals_erf_in_map` + * :c:data:`mo_two_e_integrals_in_map` + * :c:data:`mo_two_e_integrals_jj` + * :c:data:`mo_two_e_integrals_jj_anti` + * :c:data:`mo_two_e_integrals_jj_anti_from_ao` + * :c:data:`mo_two_e_integrals_jj_exchange` + * :c:data:`mo_two_e_integrals_jj_exchange_from_ao` + * :c:data:`mo_two_e_integrals_vv_anti_from_ao` + * :c:data:`mo_two_e_integrals_vv_exchange_from_ao` + * :c:data:`mo_two_e_integrals_vv_from_ao` + * :c:data:`mos_grad_in_r_array` + * :c:data:`mos_in_r_array` + * :c:data:`mos_in_r_array_transp` + * :c:data:`mos_lapl_in_r_array` + * :c:data:`mpi_bit_kind` + * :c:data:`mpi_initialized` + * :c:data:`mpi_master` + * :c:data:`mpi_rank` + * :c:data:`mpi_size` + * :c:data:`mu_erf` + * :c:data:`mu_erf_dft` + * :c:data:`n_act_orb` + * :c:data:`n_aos_max` + * :c:data:`n_cas_bitmask` + * :c:data:`n_core_inact_act_orb` + * :c:data:`n_core_inact_orb` + * :c:data:`n_core_orb` + * :c:data:`n_core_orb_allocate` + * :c:data:`n_del_orb` + * :c:data:`n_det` + * :c:data:`n_det_alpha_unique` + * :c:data:`n_det_beta_unique` + * :c:data:`n_det_cas` + * :c:data:`n_det_generators` + * :c:data:`n_det_iterations` + * :c:data:`n_det_max` + * :c:data:`n_det_max_full` + * :c:data:`n_det_non_cas` + * :c:data:`n_det_print_wf` + * :c:data:`n_det_selectors` + * :c:data:`n_double_exc_bitmasks` + * :c:data:`n_double_selectors` + * :c:data:`n_generators_bitmask` + * :c:data:`n_generators_bitmask_restart` + * :c:data:`n_inact_orb` + * :c:data:`n_inact_orb_allocate` + * :c:data:`n_int` + * :c:data:`n_it_scf_max` + * :c:data:`n_iter` + * :c:data:`n_occ_pattern` + * :c:data:`n_points_final_grid` + * :c:data:`n_points_grid_per_atom` + * :c:data:`n_points_integration_angular` + * :c:data:`n_points_integration_angular_lebedev` + * :c:data:`n_points_radial_grid` + * :c:data:`n_pt_max_i_x` + * :c:data:`n_pt_max_integrals` + * :c:data:`n_single_exc_bitmasks` + * :c:data:`n_states` + * :c:data:`n_states_diag` + * :c:data:`n_virt_orb` + * :c:data:`n_virt_orb_allocate` + * :c:data:`no_core_density` + * :c:data:`no_ivvv_integrals` + * :c:data:`no_vvv_integrals` + * :c:data:`no_vvvv_integrals` + * :c:data:`nproc` + * :c:data:`nthreads_davidson` + * :c:data:`nthreads_pt2` + * :c:data:`nucl_aos` + * :c:data:`nucl_aos_transposed` + * :c:data:`nucl_charge` + * :c:data:`nucl_charge_remove` + * :c:data:`nucl_coord` + * :c:data:`nucl_coord_transp` + * :c:data:`nucl_dist` + * :c:data:`nucl_dist_2` + * :c:data:`nucl_dist_inv` + * :c:data:`nucl_dist_vec_x` + * :c:data:`nucl_dist_vec_y` + * :c:data:`nucl_dist_vec_z` + * :c:data:`nucl_label` + * :c:data:`nucl_list_shell_aos` + * :c:data:`nucl_n_aos` + * :c:data:`nucl_num` + * :c:data:`nucl_num_shell_aos` + * :c:data:`nuclear_repulsion` + * :c:data:`one_body_dm_mo_alpha_one_det` + * :c:data:`one_body_dm_mo_beta_one_det` + * :c:data:`one_e_dm_alpha_ao_for_dft` + * :c:data:`one_e_dm_alpha_at_r` + * :c:data:`one_e_dm_alpha_in_r` + * :c:data:`one_e_dm_and_grad_alpha_in_r` + * :c:data:`one_e_dm_and_grad_beta_in_r` + * :c:data:`one_e_dm_ao_alpha` + * :c:data:`one_e_dm_ao_beta` + * :c:data:`one_e_dm_average_mo_for_dft` + * :c:data:`one_e_dm_beta_ao_for_dft` + * :c:data:`one_e_dm_beta_at_r` + * :c:data:`one_e_dm_beta_in_r` + * :c:data:`one_e_dm_dagger_mo_spin_index` + * :c:data:`one_e_dm_mo` + * :c:data:`one_e_dm_mo_alpha` + * :c:data:`one_e_dm_mo_alpha_average` + * :c:data:`one_e_dm_mo_alpha_for_dft` + * :c:data:`one_e_dm_mo_beta` + * :c:data:`one_e_dm_mo_beta_average` + * :c:data:`one_e_dm_mo_beta_for_dft` + * :c:data:`one_e_dm_mo_diff` + * :c:data:`one_e_dm_mo_for_dft` + * :c:data:`one_e_dm_mo_spin_index` + * :c:data:`one_e_energy` + * :c:data:`one_e_grad_2_dm_alpha_at_r` + * :c:data:`one_e_grad_2_dm_beta_at_r` + * :c:data:`one_e_spin_density_ao` + * :c:data:`one_e_spin_density_mo` + * :c:data:`only_expected_s2` + * :c:data:`output_cpu_time_0` + * :c:data:`output_wall_time_0` + * :c:data:`overlap_gaussian_xyz` + * :c:data:`phi_angular_integration_lebedev` + * :c:data:`pot_grad_c_alpha_ao_pbe` + * :c:data:`pot_grad_c_beta_ao_pbe` + * :c:data:`pot_grad_x_alpha_ao_pbe` + * :c:data:`pot_grad_x_beta_ao_pbe` + * :c:data:`pot_grad_xc_alpha_ao_pbe` + * :c:data:`pot_grad_xc_beta_ao_pbe` + * :c:data:`pot_scal_c_alpha_ao_pbe` + * :c:data:`pot_scal_c_beta_ao_pbe` + * :c:data:`pot_scal_x_alpha_ao_pbe` + * :c:data:`pot_scal_x_beta_ao_pbe` + * :c:data:`pot_scal_xc_alpha_ao_pbe` + * :c:data:`pot_scal_xc_beta_ao_pbe` + * :c:data:`pot_sr_grad_c_alpha_ao_pbe` + * :c:data:`pot_sr_grad_c_beta_ao_pbe` + * :c:data:`pot_sr_grad_x_alpha_ao_pbe` + * :c:data:`pot_sr_grad_x_beta_ao_pbe` + * :c:data:`pot_sr_grad_xc_alpha_ao_pbe` + * :c:data:`pot_sr_grad_xc_beta_ao_pbe` + * :c:data:`pot_sr_scal_c_alpha_ao_pbe` + * :c:data:`pot_sr_scal_c_beta_ao_pbe` + * :c:data:`pot_sr_scal_x_alpha_ao_pbe` + * :c:data:`pot_sr_scal_x_beta_ao_pbe` + * :c:data:`pot_sr_scal_xc_alpha_ao_pbe` + * :c:data:`pot_sr_scal_xc_beta_ao_pbe` + * :c:data:`potential_c_alpha_ao` + * :c:data:`potential_c_alpha_ao_lda` + * :c:data:`potential_c_alpha_ao_none` + * :c:data:`potential_c_alpha_ao_pbe` + * :c:data:`potential_c_alpha_ao_sr_lda` + * :c:data:`potential_c_alpha_ao_sr_pbe` + * :c:data:`potential_c_alpha_mo` + * :c:data:`potential_c_beta_ao` + * :c:data:`potential_c_beta_ao_lda` + * :c:data:`potential_c_beta_ao_none` + * :c:data:`potential_c_beta_ao_pbe` + * :c:data:`potential_c_beta_ao_sr_lda` + * :c:data:`potential_c_beta_ao_sr_pbe` + * :c:data:`potential_c_beta_mo` + * :c:data:`potential_sr_c_alpha_ao_lda` + * :c:data:`potential_sr_c_alpha_ao_pbe` + * :c:data:`potential_sr_c_beta_ao_lda` + * :c:data:`potential_sr_c_beta_ao_pbe` + * :c:data:`potential_sr_x_alpha_ao_lda` + * :c:data:`potential_sr_x_alpha_ao_pbe` + * :c:data:`potential_sr_x_beta_ao_lda` + * :c:data:`potential_sr_x_beta_ao_pbe` + * :c:data:`potential_sr_xc_alpha_ao_lda` + * :c:data:`potential_sr_xc_alpha_ao_pbe` + * :c:data:`potential_sr_xc_beta_ao_lda` + * :c:data:`potential_sr_xc_beta_ao_pbe` + * :c:data:`potential_x_alpha_ao` + * :c:data:`potential_x_alpha_ao_lda` + * :c:data:`potential_x_alpha_ao_none` + * :c:data:`potential_x_alpha_ao_pbe` + * :c:data:`potential_x_alpha_ao_sr_lda` + * :c:data:`potential_x_alpha_ao_sr_pbe` + * :c:data:`potential_x_alpha_mo` + * :c:data:`potential_x_beta_ao` + * :c:data:`potential_x_beta_ao_lda` + * :c:data:`potential_x_beta_ao_none` + * :c:data:`potential_x_beta_ao_pbe` + * :c:data:`potential_x_beta_ao_sr_lda` + * :c:data:`potential_x_beta_ao_sr_pbe` + * :c:data:`potential_x_beta_mo` + * :c:data:`potential_xc_alpha_ao` + * :c:data:`potential_xc_alpha_ao_lda` + * :c:data:`potential_xc_alpha_ao_none` + * :c:data:`potential_xc_alpha_ao_pbe` + * :c:data:`potential_xc_alpha_ao_sr_lda` + * :c:data:`potential_xc_alpha_ao_sr_pbe` + * :c:data:`potential_xc_alpha_mo` + * :c:data:`potential_xc_beta_ao` + * :c:data:`potential_xc_beta_ao_lda` + * :c:data:`potential_xc_beta_ao_none` + * :c:data:`potential_xc_beta_ao_pbe` + * :c:data:`potential_xc_beta_ao_sr_lda` + * :c:data:`potential_xc_beta_ao_sr_pbe` + * :c:data:`potential_xc_beta_mo` + * :c:data:`pseudo_dz_k` + * :c:data:`pseudo_dz_k_transp` + * :c:data:`pseudo_dz_kl` + * :c:data:`pseudo_dz_kl_transp` + * :c:data:`pseudo_grid_rmax` + * :c:data:`pseudo_grid_size` + * :c:data:`pseudo_klocmax` + * :c:data:`pseudo_kmax` + * :c:data:`pseudo_lmax` + * :c:data:`pseudo_n_k` + * :c:data:`pseudo_n_k_transp` + * :c:data:`pseudo_n_kl` + * :c:data:`pseudo_n_kl_transp` + * :c:data:`pseudo_v_k` + * :c:data:`pseudo_v_k_transp` + * :c:data:`pseudo_v_kl` + * :c:data:`pseudo_v_kl_transp` + * :c:data:`psi_average_norm_contrib` + * :c:data:`psi_average_norm_contrib_sorted` + * :c:data:`psi_bilinear_matrix` + * :c:data:`psi_bilinear_matrix_columns` + * :c:data:`psi_bilinear_matrix_columns_loc` + * :c:data:`psi_bilinear_matrix_order` + * :c:data:`psi_bilinear_matrix_order_reverse` + * :c:data:`psi_bilinear_matrix_order_transp_reverse` + * :c:data:`psi_bilinear_matrix_rows` + * :c:data:`psi_bilinear_matrix_transp_columns` + * :c:data:`psi_bilinear_matrix_transp_order` + * :c:data:`psi_bilinear_matrix_transp_rows` + * :c:data:`psi_bilinear_matrix_transp_rows_loc` + * :c:data:`psi_bilinear_matrix_transp_values` + * :c:data:`psi_bilinear_matrix_values` + * :c:data:`psi_cas` + * :c:data:`psi_cas_coef` + * :c:data:`psi_cas_coef_sorted_bit` + * :c:data:`psi_cas_energy` + * :c:data:`psi_cas_energy_diagonalized` + * :c:data:`psi_cas_sorted_bit` + * :c:data:`psi_coef` + * :c:data:`psi_coef_cas_diagonalized` + * :c:data:`psi_coef_generators` + * :c:data:`psi_coef_max` + * :c:data:`psi_coef_min` + * :c:data:`psi_coef_sorted` + * :c:data:`psi_coef_sorted_bit` + * :c:data:`psi_coef_sorted_gen` + * :c:data:`psi_det` + * :c:data:`psi_det_alpha` + * :c:data:`psi_det_alpha_unique` + * :c:data:`psi_det_beta` + * :c:data:`psi_det_beta_unique` + * :c:data:`psi_det_generators` + * :c:data:`psi_det_hii` + * :c:data:`psi_det_size` + * :c:data:`psi_det_sorted` + * :c:data:`psi_det_sorted_bit` + * :c:data:`psi_det_sorted_gen` + * :c:data:`psi_det_sorted_gen_order` + * :c:data:`psi_det_sorted_order` + * :c:data:`psi_dft_energy_h_core` + * :c:data:`psi_dft_energy_kinetic` + * :c:data:`psi_dft_energy_nuclear_elec` + * :c:data:`psi_energy` + * :c:data:`psi_energy_h_core` + * :c:data:`psi_energy_two_e` + * :c:data:`psi_energy_with_nucl_rep` + * :c:data:`psi_non_cas` + * :c:data:`psi_non_cas_coef` + * :c:data:`psi_non_cas_coef_sorted_bit` + * :c:data:`psi_non_cas_sorted_bit` + * :c:data:`psi_occ_pattern` + * :c:data:`psi_occ_pattern_hii` + * :c:data:`psi_s2` + * :c:data:`psi_selectors` + * :c:data:`psi_selectors_coef` + * :c:data:`psi_selectors_coef_transp` + * :c:data:`psi_selectors_diag_h_mat` + * :c:data:`psi_selectors_size` + * :c:data:`pt2_cw` + * :c:data:`pt2_e0_denominator` + * :c:data:`pt2_f` + * :c:data:`pt2_iterations` + * :c:data:`pt2_j` + * :c:data:`pt2_max` + * :c:data:`pt2_mindetinfirstteeth` + * :c:data:`pt2_n_0` + * :c:data:`pt2_n_tasks` + * :c:data:`pt2_n_tasks_max` + * :c:data:`pt2_n_teeth` + * :c:data:`pt2_r` + * :c:data:`pt2_relative_error` + * :c:data:`pt2_stoch_istate` + * :c:data:`pt2_u` + * :c:data:`pt2_u_0` + * :c:data:`pt2_w` + * :c:data:`pt2_w_t` + * :c:data:`qp_kill_filename` + * :c:data:`qp_max_mem` + * :c:data:`qp_run_address` + * :c:data:`qp_stop_filename` + * :c:data:`qp_stop_variable` + * :c:data:`read_ao_integrals_e_n` + * :c:data:`read_ao_integrals_kinetic` + * :c:data:`read_ao_integrals_overlap` + * :c:data:`read_ao_integrals_pseudo` + * :c:data:`read_ao_one_e_integrals` + * :c:data:`read_ao_two_e_integrals` + * :c:data:`read_ao_two_e_integrals_erf` + * :c:data:`read_mo_integrals_e_n` + * :c:data:`read_mo_integrals_kinetic` + * :c:data:`read_mo_integrals_pseudo` + * :c:data:`read_mo_one_e_integrals` + * :c:data:`read_mo_two_e_integrals` + * :c:data:`read_mo_two_e_integrals_erf` + * :c:data:`read_nuclear_repulsion` + * :c:data:`read_wf` + * :c:data:`rec__quicksort` + * :c:data:`rec_d_quicksort` + * :c:data:`rec_i2_quicksort` + * :c:data:`rec_i8_quicksort` + * :c:data:`rec_i_quicksort` + * :c:data:`ref_bitmask` + * :c:data:`ref_bitmask_e_n_energy` + * :c:data:`ref_bitmask_energy` + * :c:data:`ref_bitmask_energy_aa` + * :c:data:`ref_bitmask_energy_ab` + * :c:data:`ref_bitmask_energy_bb` + * :c:data:`ref_bitmask_kinetic_energy` + * :c:data:`ref_bitmask_one_e_energy` + * :c:data:`ref_bitmask_two_e_energy` + * :c:data:`ref_closed_shell_bitmask` + * :c:data:`reunion_of_bitmask` + * :c:data:`reunion_of_cas_inact_bitmask` + * :c:data:`reunion_of_core_inact_act_bitmask` + * :c:data:`reunion_of_core_inact_bitmask` + * :c:data:`rs_ks_energy` + * :c:data:`s2_eig` + * :c:data:`s2_matrix_all_dets` + * :c:data:`s2_values` + * :c:data:`s_half` + * :c:data:`s_half_inv` + * :c:data:`s_inv` + * :c:data:`s_mo_coef` + * :c:data:`s_z` + * :c:data:`s_z2_sz` + * :c:data:`same_xc_func` + * :c:data:`scf_algorithm` + * :c:data:`scf_density_matrix_ao` + * :c:data:`scf_density_matrix_ao_alpha` + * :c:data:`scf_density_matrix_ao_beta` + * :c:data:`scf_energy` + * :c:data:`select_max` + * :c:data:`selection_criterion` + * :c:data:`selection_criterion_factor` + * :c:data:`selection_criterion_min` + * :c:data:`selection_weight` + * :c:data:`short_range_hartree` + * :c:data:`short_range_hartree_operator` + * :c:data:`single_exc_bitmask` + * :c:data:`singles_alpha_csc` + * :c:data:`singles_alpha_csc_idx` + * :c:data:`singles_alpha_csc_size` + * :c:data:`singles_beta_csc` + * :c:data:`singles_beta_csc_idx` + * :c:data:`singles_beta_csc_size` + * :c:data:`size_select_max` + * :c:data:`slater_bragg_radii` + * :c:data:`slater_bragg_radii_per_atom` + * :c:data:`slater_bragg_radii_per_atom_ua` + * :c:data:`slater_bragg_radii_ua` + * :c:data:`slater_bragg_type_inter_distance` + * :c:data:`slater_bragg_type_inter_distance_ua` + * :c:data:`state_average_weight` + * :c:data:`state_following` + * :c:data:`target_energy` + * :c:data:`theta_angular_integration_lebedev` + * :c:data:`thresh_scf` + * :c:data:`threshold_davidson` + * :c:data:`threshold_diis` + * :c:data:`threshold_diis_nonzero` + * :c:data:`threshold_generators` + * :c:data:`threshold_selectors` + * :c:data:`trace_potential_xc` + * :c:data:`trace_v_h` + * :c:data:`trace_v_hxc` + * :c:data:`trace_v_xc` + * :c:data:`trace_v_xc_new` + * :c:data:`transpose` + * :c:data:`two_e_energy` + * :c:data:`unpaired_alpha_electrons` + * :c:data:`used_weight` + * :c:data:`var_pt2_ratio` + * :c:data:`variance_max` + * :c:data:`virt_bitmask` + * :c:data:`virt_bitmask_4` + * :c:data:`weight_at_r` + * :c:data:`weight_occ_pattern` + * :c:data:`weights_angular_integration_lebedev` + * :c:data:`weights_angular_points` + * :c:data:`write_ao_integrals_e_n` + * :c:data:`write_ao_integrals_kinetic` + * :c:data:`write_ao_integrals_overlap` + * :c:data:`write_ao_integrals_pseudo` + * :c:data:`write_ao_one_e_integrals` + * :c:data:`write_ao_two_e_integrals` + * :c:data:`write_ao_two_e_integrals_erf` + * :c:data:`write_mo_integrals_e_n` + * :c:data:`write_mo_integrals_kinetic` + * :c:data:`write_mo_integrals_pseudo` + * :c:data:`write_mo_one_e_integrals` + * :c:data:`write_mo_two_e_integrals` + * :c:data:`write_mo_two_e_integrals_erf` + * :c:data:`write_nuclear_repulsion` + * :c:data:`zmq_context` + * :c:data:`zmq_lock` + * :c:data:`zmq_port_start` + * :c:data:`zmq_socket_pair_inproc_address` + * :c:data:`zmq_socket_pull_inproc_address` + * :c:data:`zmq_socket_pull_tcp_address` + * :c:data:`zmq_socket_push_inproc_address` + * :c:data:`zmq_socket_push_tcp_address` + * :c:data:`zmq_socket_sub_tcp_address` + * :c:data:`zmq_state` + Index of Subroutines/Functions ------------------------------ -* :c:func:`a_coef` -* :c:func:`a_operator` -* :c:func:`a_operator_two_e` -* :c:func:`ac_operator` -* :c:func:`ac_operator_two_e` -* :c:func:`add_integrals_to_map` -* :c:func:`add_integrals_to_map_erf` -* :c:func:`add_integrals_to_map_no_exit_34` -* :c:func:`add_integrals_to_map_three_indices` -* :c:func:`add_poly` -* :c:func:`add_poly_multiply` -* :c:func:`add_task_to_taskserver` -* :c:func:`add_to_selection_buffer` -* :c:func:`ao_l4` -* :c:func:`ao_ortho_cano_to_ao` -* :c:func:`ao_power_index` -* :c:func:`ao_to_mo` -* :c:func:`ao_two_e_integral` -* :c:func:`ao_two_e_integral_erf` -* :c:func:`ao_two_e_integral_schwartz_accel` -* :c:func:`ao_two_e_integral_schwartz_accel_erf` -* :c:func:`ao_two_e_integrals_erf_in_map_collector` -* :c:func:`ao_two_e_integrals_erf_in_map_slave` -* :c:func:`ao_two_e_integrals_erf_in_map_slave_inproc` -* :c:func:`ao_two_e_integrals_erf_in_map_slave_tcp` -* :c:func:`ao_two_e_integrals_in_map_collector` -* :c:func:`ao_two_e_integrals_in_map_slave` -* :c:func:`ao_two_e_integrals_in_map_slave_inproc` -* :c:func:`ao_two_e_integrals_in_map_slave_tcp` -* :c:func:`ao_value` -* :c:func:`apply_excitation` -* :c:func:`apply_hole` -* :c:func:`apply_holes` -* :c:func:`apply_particle` -* :c:func:`apply_particles` -* :c:func:`apply_rotation` -* :c:func:`approx_dble` -* :c:func:`b_coef` -* :c:func:`berf` -* :c:func:`binom_func` -* :c:func:`bitstring_to_hexa` -* :c:func:`bitstring_to_list` -* :c:func:`bitstring_to_list_ab` -* :c:func:`bitstring_to_list_in_selection` -* :c:func:`bitstring_to_str` -* :c:func:`broadcast_chunks_bit_kind` -* :c:func:`broadcast_chunks_double` -* :c:func:`broadcast_chunks_integer` -* :c:func:`broadcast_chunks_integer8` -* :c:func:`build_fock_tmp` -* :c:func:`cell_function_becke` -* :c:func:`check_coherence_functional` -* :c:func:`check_mem` -* :c:func:`cis` -* :c:func:`cisd` -* :c:func:`clear_ao_erf_map` -* :c:func:`clear_ao_map` -* :c:func:`clear_bit_to_integer` -* :c:func:`clear_mo_erf_map` -* :c:func:`clear_mo_map` -* :c:func:`compute_ao_integrals_erf_jl` -* :c:func:`compute_ao_integrals_jl` -* :c:func:`compute_ao_two_e_integrals` -* :c:func:`compute_ao_two_e_integrals_erf` -* :c:func:`connect_to_taskserver` -* :c:func:`connected_to_ref` -* :c:func:`connected_to_ref_by_single` -* :c:func:`copy_h_apply_buffer_to_wf` -* :c:func:`copy_psi_bilinear_to_psi` -* :c:func:`create_guess` -* :c:func:`create_microlist` -* :c:func:`create_minilist` -* :c:func:`create_minilist_find_previous` -* :c:func:`create_selection_buffer` -* :c:func:`create_wf_of_psi_bilinear_matrix` -* :c:func:`damping_scf` -* :c:func:`davidson_collector` -* :c:func:`davidson_converged` -* :c:func:`davidson_diag_hjj_sjj` -* :c:func:`davidson_diag_hs2` -* :c:func:`davidson_pull_results` -* :c:func:`davidson_push_results` -* :c:func:`davidson_push_results_async_recv` -* :c:func:`davidson_push_results_async_send` -* :c:func:`davidson_run_slave` -* :c:func:`davidson_slave_inproc` -* :c:func:`davidson_slave_tcp` -* :c:func:`davidson_slave_work` -* :c:func:`dberfda` -* :c:func:`dble_fact` -* :c:func:`dble_fact_even` -* :c:func:`dble_fact_odd` -* :c:func:`dble_logfact` -* :c:func:`ddfact2` -* :c:func:`debug_det` -* :c:func:`debug_spindet` -* :c:func:`decode_exc` -* :c:func:`decode_exc_spin` -* :c:func:`delete_selection_buffer` -* :c:func:`density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r` -* :c:func:`derivative_knowles_function` -* :c:func:`det_inf` -* :c:func:`det_search_key` -* :c:func:`detcmp` -* :c:func:`deteq` -* :c:func:`diag_h_mat_elem` -* :c:func:`diag_h_mat_elem_fock` -* :c:func:`diag_h_mat_elem_one_e` -* :c:func:`diag_s_mat_elem` -* :c:func:`diag_wee_mat_elem` -* :c:func:`diagonalize_ci` -* :c:func:`diagonalize_h` -* :c:func:`disconnect_from_taskserver` -* :c:func:`disconnect_from_taskserver_state` -* :c:func:`dm_dft_alpha_beta_and_all_aos_at_r` -* :c:func:`dm_dft_alpha_beta_at_r` -* :c:func:`do_single_excitation` -* :c:func:`dpol` -* :c:func:`dpold` -* :c:func:`dpoldd` -* :c:func:`dset_order` -* :c:func:`dset_order_big` -* :c:func:`dsort` -* :c:func:`dump_ao_integrals` -* :c:func:`dump_ao_integrals_erf` -* :c:func:`dump_mo_integrals` -* :c:func:`ec_lda` -* :c:func:`ec_lda_sr` -* :c:func:`ec_only_lda_sr` -* :c:func:`ec_pbe_only` -* :c:func:`ec_pbe_sr` -* :c:func:`ecorrlr` -* :c:func:`ecpw` -* :c:func:`end_parallel_job` -* :c:func:`end_zmq_pair_socket` -* :c:func:`end_zmq_pull_socket` -* :c:func:`end_zmq_push_socket` -* :c:func:`end_zmq_sub_socket` -* :c:func:`end_zmq_to_qp_run_socket` -* :c:func:`erf0` -* :c:func:`eri` -* :c:func:`eri_erf` -* :c:func:`ex_lda` -* :c:func:`ex_lda_sr` -* :c:func:`ex_pbe_sr` -* :c:func:`ex_pbe_sr_only` -* :c:func:`example_becke_numerical_grid` -* :c:func:`example_bitmask` -* :c:func:`example_determinants` -* :c:func:`example_determinants_psi_det` -* :c:func:`extrapolate_data` -* :c:func:`f_function_becke` -* :c:func:`f_integral` -* :c:func:`fact` -* :c:func:`fci` -* :c:func:`fcidump` -* :c:func:`fill_buffer_double` -* :c:func:`fill_h_apply_buffer_no_selection` -* :c:func:`fill_h_apply_buffer_selection` -* :c:func:`filter_connected` -* :c:func:`filter_connected_i_h_psi0` -* :c:func:`filter_not_connected` -* :c:func:`find_rotation` -* :c:func:`four_idx_transform` -* :c:func:`g0d` -* :c:func:`g0dd` -* :c:func:`g0f` -* :c:func:`gammln` -* :c:func:`gammp` -* :c:func:`gauleg` -* :c:func:`gaussian_product` -* :c:func:`gaussian_product_x` -* :c:func:`gcf` -* :c:func:`generate_all_alpha_beta_det_products` -* :c:func:`get_all_spin_doubles` -* :c:func:`get_all_spin_doubles_1` -* :c:func:`get_all_spin_doubles_2` -* :c:func:`get_all_spin_doubles_3` -* :c:func:`get_all_spin_doubles_4` -* :c:func:`get_all_spin_doubles_n_int` -* :c:func:`get_all_spin_singles` -* :c:func:`get_all_spin_singles_1` -* :c:func:`get_all_spin_singles_2` -* :c:func:`get_all_spin_singles_3` -* :c:func:`get_all_spin_singles_4` -* :c:func:`get_all_spin_singles_and_doubles` -* :c:func:`get_all_spin_singles_and_doubles_1` -* :c:func:`get_all_spin_singles_and_doubles_2` -* :c:func:`get_all_spin_singles_and_doubles_3` -* :c:func:`get_all_spin_singles_and_doubles_4` -* :c:func:`get_all_spin_singles_and_doubles_n_int` -* :c:func:`get_all_spin_singles_n_int` -* :c:func:`get_ao_erf_map_size` -* :c:func:`get_ao_map_size` -* :c:func:`get_ao_two_e_integral` -* :c:func:`get_ao_two_e_integral_erf` -* :c:func:`get_ao_two_e_integrals` -* :c:func:`get_ao_two_e_integrals_erf` -* :c:func:`get_ao_two_e_integrals_erf_non_zero` -* :c:func:`get_ao_two_e_integrals_non_zero` -* :c:func:`get_d0` -* :c:func:`get_d1` -* :c:func:`get_d2` -* :c:func:`get_double_excitation` -* :c:func:`get_double_excitation_spin` -* :c:func:`get_excitation` -* :c:func:`get_excitation_degree` -* :c:func:`get_excitation_degree_spin` -* :c:func:`get_excitation_degree_vector` -* :c:func:`get_excitation_degree_vector_double_alpha_beta` -* :c:func:`get_excitation_degree_vector_single` -* :c:func:`get_excitation_degree_vector_single_or_exchange` -* :c:func:`get_excitation_degree_vector_single_or_exchange_verbose` -* :c:func:`get_excitation_spin` -* :c:func:`get_index_in_psi_det_alpha_unique` -* :c:func:`get_index_in_psi_det_beta_unique` -* :c:func:`get_index_in_psi_det_sorted_bit` -* :c:func:`get_inverse` -* :c:func:`get_mask_phase` -* :c:func:`get_mo_erf_map_size` -* :c:func:`get_mo_map_size` -* :c:func:`get_mo_two_e_integral_erf` -* :c:func:`get_mo_two_e_integrals` -* :c:func:`get_mo_two_e_integrals_coulomb_ii` -* :c:func:`get_mo_two_e_integrals_erf` -* :c:func:`get_mo_two_e_integrals_erf_coulomb_ii` -* :c:func:`get_mo_two_e_integrals_erf_exch_ii` -* :c:func:`get_mo_two_e_integrals_erf_i1j1` -* :c:func:`get_mo_two_e_integrals_erf_ij` -* :c:func:`get_mo_two_e_integrals_exch_ii` -* :c:func:`get_mo_two_e_integrals_i1j1` -* :c:func:`get_mo_two_e_integrals_ij` -* :c:func:`get_occupation_from_dets` -* :c:func:`get_phase` -* :c:func:`get_phase_bi` -* :c:func:`get_phasemask_bit` -* :c:func:`get_pseudo_inverse` -* :c:func:`get_s2` -* :c:func:`get_single_excitation` -* :c:func:`get_single_excitation_from_fock` -* :c:func:`get_single_excitation_spin` -* :c:func:`get_task_from_taskserver` -* :c:func:`get_tasks_from_taskserver` -* :c:func:`get_two_e_integral` -* :c:func:`get_uj_s2_ui` -* :c:func:`getmobiles` -* :c:func:`getunitandopen` -* :c:func:`give_all_aos_and_grad_and_lapl_at_r` -* :c:func:`give_all_aos_and_grad_at_r` -* :c:func:`give_all_aos_at_r` -* :c:func:`give_all_erf_kl_ao` -* :c:func:`give_all_mos_and_grad_and_lapl_at_r` -* :c:func:`give_all_mos_and_grad_at_r` -* :c:func:`give_all_mos_at_r` -* :c:func:`give_explicit_poly_and_gaussian` -* :c:func:`give_explicit_poly_and_gaussian_double` -* :c:func:`give_explicit_poly_and_gaussian_x` -* :c:func:`give_polynom_mult_center_x` -* :c:func:`give_polynomial_mult_center_one_e` -* :c:func:`gpw` -* :c:func:`grad_rho_ab_to_grad_rho_oc` -* :c:func:`gser` -* :c:func:`h_apply_cis` -* :c:func:`h_apply_cis_diexc` -* :c:func:`h_apply_cis_diexcorg` -* :c:func:`h_apply_cis_diexcp` -* :c:func:`h_apply_cis_monoexc` -* :c:func:`h_apply_cisd` -* :c:func:`h_apply_cisd_diexc` -* :c:func:`h_apply_cisd_diexcorg` -* :c:func:`h_apply_cisd_diexcp` -* :c:func:`h_apply_cisd_monoexc` -* :c:func:`h_s2_u_0_nstates_openmp` -* :c:func:`h_s2_u_0_nstates_openmp_work` -* :c:func:`h_s2_u_0_nstates_openmp_work_1` -* :c:func:`h_s2_u_0_nstates_openmp_work_2` -* :c:func:`h_s2_u_0_nstates_openmp_work_3` -* :c:func:`h_s2_u_0_nstates_openmp_work_4` -* :c:func:`h_s2_u_0_nstates_openmp_work_n_int` -* :c:func:`h_s2_u_0_nstates_zmq` -* :c:func:`h_s2_u_0_two_e_nstates_openmp` -* :c:func:`h_s2_u_0_two_e_nstates_openmp_work` -* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1` -* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2` -* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3` -* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4` -* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int` -* :c:func:`hcore_guess` -* :c:func:`heap_dsort` -* :c:func:`heap_dsort_big` -* :c:func:`heap_i2sort` -* :c:func:`heap_i2sort_big` -* :c:func:`heap_i8sort` -* :c:func:`heap_i8sort_big` -* :c:func:`heap_isort` -* :c:func:`heap_isort_big` -* :c:func:`heap_sort` -* :c:func:`heap_sort_big` -* :c:func:`hermite` -* :c:func:`huckel_guess` -* :c:func:`i2set_order` -* :c:func:`i2set_order_big` -* :c:func:`i2sort` -* :c:func:`i8set_order` -* :c:func:`i8set_order_big` -* :c:func:`i8sort` -* :c:func:`i_h_j` -* :c:func:`i_h_j_double_alpha_beta` -* :c:func:`i_h_j_double_spin` -* :c:func:`i_h_j_mono_spin_one_e` -* :c:func:`i_h_j_one_e` -* :c:func:`i_h_j_s2` -* :c:func:`i_h_j_single_spin` -* :c:func:`i_h_j_two_e` -* :c:func:`i_h_j_verbose` -* :c:func:`i_h_psi` -* :c:func:`i_h_psi_minilist` -* :c:func:`i_s2_psi_minilist` -* :c:func:`i_wee_j_single` -* :c:func:`i_x1_pol_mult` -* :c:func:`initialize_bitmask_to_restart_ones` -* :c:func:`initialize_mo_coef_begin_iteration` -* :c:func:`insert_into_ao_integrals_erf_map` -* :c:func:`insert_into_ao_integrals_map` -* :c:func:`insertion_dsort` -* :c:func:`insertion_dsort_big` -* :c:func:`insertion_i2sort` -* :c:func:`insertion_i2sort_big` -* :c:func:`insertion_i8sort` -* :c:func:`insertion_i8sort_big` -* :c:func:`insertion_isort` -* :c:func:`insertion_isort_big` -* :c:func:`insertion_sort` -* :c:func:`insertion_sort_big` -* :c:func:`int_gaus_pol` -* :c:func:`integrale_new` -* :c:func:`integrale_new_erf` -* :c:func:`is_a_1h` -* :c:func:`is_a_1h1p` -* :c:func:`is_a_1h2p` -* :c:func:`is_a_1p` -* :c:func:`is_a_2h` -* :c:func:`is_a_2h1p` -* :c:func:`is_a_2p` -* :c:func:`is_a_two_holes_two_particles` -* :c:func:`is_connected_to` -* :c:func:`is_connected_to_by_single` -* :c:func:`is_i_in_virtual` -* :c:func:`is_in_wavefunction` -* :c:func:`is_spin_flip_possible` -* :c:func:`is_the_hole_in_det` -* :c:func:`is_the_particl_in_det` -* :c:func:`iset_order` -* :c:func:`iset_order_big` -* :c:func:`isort` -* :c:func:`knowles_function` -* :c:func:`ks_scf` -* :c:func:`lapack_diag` -* :c:func:`lapack_diagd` -* :c:func:`list_to_bitstring` -* :c:func:`load_ao_integrals` -* :c:func:`load_ao_integrals_erf` -* :c:func:`load_mo_integrals` -* :c:func:`load_mo_integrals_erf` -* :c:func:`logfact` -* :c:func:`lowercase` -* :c:func:`make_s2_eigenfunction` -* :c:func:`make_selection_buffer_s2` -* :c:func:`map_load_from_disk` -* :c:func:`map_save_to_disk` -* :c:func:`memory_of_double` -* :c:func:`memory_of_int` -* :c:func:`merge_selection_buffers` -* :c:func:`mix_mo_jk` -* :c:func:`mo_as_eigvectors_of_mo_matrix` -* :c:func:`mo_as_svd_vectors_of_mo_matrix` -* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig` -* :c:func:`mo_to_ao` -* :c:func:`mo_to_ao_no_overlap` -* :c:func:`mo_two_e_integral` -* :c:func:`mo_two_e_integral_erf` -* :c:func:`mo_two_e_integrals_erf_index` -* :c:func:`mo_two_e_integrals_index` -* :c:func:`modify_bitmasks_for_hole` -* :c:func:`modify_bitmasks_for_hole_in_out` -* :c:func:`modify_bitmasks_for_particl` -* :c:func:`molden` -* :c:func:`mpi_print` -* :c:func:`multiply_poly` -* :c:func:`n_pt_sup` -* :c:func:`nai_pol_mult` -* :c:func:`nai_pol_mult_erf` -* :c:func:`nai_pol_mult_erf_ao` -* :c:func:`new_parallel_job` -* :c:func:`new_zmq_pair_socket` -* :c:func:`new_zmq_pull_socket` -* :c:func:`new_zmq_push_socket` -* :c:func:`new_zmq_sub_socket` -* :c:func:`new_zmq_to_qp_run_socket` -* :c:func:`normalize` -* :c:func:`number_of_holes` -* :c:func:`number_of_holes_verbose` -* :c:func:`number_of_particles` -* :c:func:`number_of_particles_verbose` -* :c:func:`occ_pattern_of_det` -* :c:func:`occ_pattern_search_key` -* :c:func:`occ_pattern_to_dets` -* :c:func:`occ_pattern_to_dets_size` -* :c:func:`ortho_canonical` -* :c:func:`ortho_lowdin` -* :c:func:`ortho_qr` -* :c:func:`ortho_qr_unblocked` -* :c:func:`orthonormalize_mos` -* :c:func:`overlap_bourrin_deriv_x` -* :c:func:`overlap_bourrin_dipole` -* :c:func:`overlap_bourrin_spread` -* :c:func:`overlap_bourrin_x` -* :c:func:`overlap_gaussian_x` -* :c:func:`overlap_x_abs` -* :c:func:`past_d1` -* :c:func:`past_d2` -* :c:func:`perturb_buffer_by_mono_dummy` -* :c:func:`perturb_buffer_by_mono_epstein_nesbet` -* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2` -* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag` -* :c:func:`perturb_buffer_by_mono_moller_plesset` -* :c:func:`perturb_buffer_by_mono_qdpt` -* :c:func:`perturb_buffer_dummy` -* :c:func:`perturb_buffer_epstein_nesbet` -* :c:func:`perturb_buffer_epstein_nesbet_2x2` -* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag` -* :c:func:`perturb_buffer_moller_plesset` -* :c:func:`perturb_buffer_qdpt` -* :c:func:`primitive_value` -* :c:func:`print_ci_vectors` -* :c:func:`print_det` -* :c:func:`print_e_conv` -* :c:func:`print_extrapolated_energy` -* :c:func:`print_generators_bitmasks_holes` -* :c:func:`print_generators_bitmasks_holes_for_one_generator` -* :c:func:`print_generators_bitmasks_particles` -* :c:func:`print_generators_bitmasks_particles_for_one_generator` -* :c:func:`print_memory_usage` -* :c:func:`print_spindet` -* :c:func:`print_summary` -* :c:func:`print_wf` -* :c:func:`provide_all_mo_integrals_erf` -* :c:func:`provide_everything` -* :c:func:`pt2` -* :c:func:`pt2_collector` -* :c:func:`pt2_dummy` -* :c:func:`pt2_epstein_nesbet` -* :c:func:`pt2_epstein_nesbet_2x2` -* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag` -* :c:func:`pt2_find_sample` -* :c:func:`pt2_find_sample_lr` -* :c:func:`pt2_moller_plesset` -* :c:func:`pt2_qdpt` -* :c:func:`pt2_slave_inproc` -* :c:func:`pull_pt2` -* :c:func:`pull_pt2_results` -* :c:func:`pull_selection_results` -* :c:func:`push_integrals` -* :c:func:`push_pt2` -* :c:func:`push_pt2_results` -* :c:func:`push_pt2_results_async_recv` -* :c:func:`push_pt2_results_async_send` -* :c:func:`push_selection_results` -* :c:func:`qp_stop` -* :c:func:`qrpa` -* :c:func:`qrpad` -* :c:func:`qrpadd` -* :c:func:`quick_dsort` -* :c:func:`quick_i2sort` -* :c:func:`quick_i8sort` -* :c:func:`quick_isort` -* :c:func:`quick_sort` -* :c:func:`read_dets` -* :c:func:`recentered_poly2` -* :c:func:`remove_duplicates_in_psi_det` -* :c:func:`remove_duplicates_in_selection_buffer` -* :c:func:`remove_small_contributions` -* :c:func:`reorder_core_orb` -* :c:func:`reset_zmq_addresses` -* :c:func:`resident_memory` -* :c:func:`resize_h_apply_buffer` -* :c:func:`rho_ab_to_rho_oc` -* :c:func:`rho_oc_to_rho_ab` -* :c:func:`rint` -* :c:func:`rint1` -* :c:func:`rint_large_n` -* :c:func:`rint_sum` -* :c:func:`rinteg` -* :c:func:`rintgauss` -* :c:func:`roothaan_hall_scf` -* :c:func:`routine` -* :c:func:`routine_e_conv` -* :c:func:`routine_example_psi_det` -* :c:func:`routine_save_one_e_dm` -* :c:func:`rs_ks_scf` -* :c:func:`run` -* :c:func:`run_cipsi` -* :c:func:`run_pt2_slave` -* :c:func:`run_pt2_slave_large` -* :c:func:`run_pt2_slave_small` -* :c:func:`run_selection_slave` -* :c:func:`run_slave_cipsi` -* :c:func:`run_slave_main` -* :c:func:`run_stochastic_cipsi` -* :c:func:`s2_u_0` -* :c:func:`s2_u_0_nstates` -* :c:func:`sabpartial` -* :c:func:`save_energy` -* :c:func:`save_erf_two_e_integrals_ao` -* :c:func:`save_erf_two_e_integrals_mo` -* :c:func:`save_erf_two_e_ints_ao_into_ints_ao` -* :c:func:`save_erf_two_e_ints_mo_into_ints_mo` -* :c:func:`save_iterations` -* :c:func:`save_mos` -* :c:func:`save_mos_truncated` -* :c:func:`save_natorb` -* :c:func:`save_natural_mos` -* :c:func:`save_one_e_dm` -* :c:func:`save_ortho_mos` -* :c:func:`save_ref_determinant` -* :c:func:`save_wavefunction` -* :c:func:`save_wavefunction_general` -* :c:func:`save_wavefunction_specified` -* :c:func:`save_wavefunction_truncated` -* :c:func:`save_wavefunction_unsorted` -* :c:func:`scf` -* :c:func:`select_connected` -* :c:func:`select_singles_and_doubles` -* :c:func:`selection_collector` -* :c:func:`selection_slave_inproc` -* :c:func:`set_bit_to_integer` -* :c:func:`set_bitmask_hole_as_input` -* :c:func:`set_bitmask_particl_as_input` -* :c:func:`set_natural_mos` -* :c:func:`set_order` -* :c:func:`set_order_big` -* :c:func:`single_excitation_wee` -* :c:func:`sort` -* :c:func:`sort_dets_ab` -* :c:func:`sort_dets_ab_v` -* :c:func:`sort_dets_ba_v` -* :c:func:`sort_dets_by_det_search_key` -* :c:func:`sort_selection_buffer` -* :c:func:`sorted_dnumber` -* :c:func:`sorted_i2number` -* :c:func:`sorted_i8number` -* :c:func:`sorted_inumber` -* :c:func:`sorted_number` -* :c:func:`spin_det_search_key` -* :c:func:`splash_pq` -* :c:func:`spot_isinwf` -* :c:func:`step_function_becke` -* :c:func:`svd` -* :c:func:`switch_qp_run_to_master` -* :c:func:`tamiser` -* :c:func:`task_done_to_taskserver` -* :c:func:`tasks_done_to_taskserver` -* :c:func:`testteethbuilding` -* :c:func:`total_memory` -* :c:func:`two_e_integrals_index` -* :c:func:`two_e_integrals_index_reverse` -* :c:func:`u_0_h_u_0` -* :c:func:`u_0_h_u_0_two_e` -* :c:func:`u_0_s2_u_0` -* :c:func:`u_dot_u` -* :c:func:`u_dot_v` -* :c:func:`v_e_n` -* :c:func:`v_grad_rho_oc_to_v_grad_rho_ab` -* :c:func:`v_phi` -* :c:func:`v_r` -* :c:func:`v_rho_ab_to_v_rho_oc` -* :c:func:`v_rho_oc_to_v_rho_ab` -* :c:func:`v_theta` -* :c:func:`vcorrlr` -* :c:func:`wait_for_next_state` -* :c:func:`wait_for_state` -* :c:func:`wait_for_states` -* :c:func:`wall_time` -* :c:func:`wallis` -* :c:func:`wf_of_psi_bilinear_matrix` -* :c:func:`write_bool` -* :c:func:`write_double` -* :c:func:`write_git_log` -* :c:func:`write_int` -* :c:func:`write_integrals_erf` -* :c:func:`write_spindeterminants` -* :c:func:`write_time` -* :c:func:`zmq_abort` -* :c:func:`zmq_delete_task` -* :c:func:`zmq_delete_task_async_recv` -* :c:func:`zmq_delete_task_async_send` -* :c:func:`zmq_delete_tasks` -* :c:func:`zmq_delete_tasks_async_recv` -* :c:func:`zmq_delete_tasks_async_send` -* :c:func:`zmq_get8_dvector` -* :c:func:`zmq_get8_ivector` -* :c:func:`zmq_get_dmatrix` -* :c:func:`zmq_get_dvector` -* :c:func:`zmq_get_i8matrix` -* :c:func:`zmq_get_imatrix` -* :c:func:`zmq_get_int` -* :c:func:`zmq_get_int_nompi` -* :c:func:`zmq_get_ivector` -* :c:func:`zmq_get_n_det` -* :c:func:`zmq_get_n_det_alpha_unique` -* :c:func:`zmq_get_n_det_beta_unique` -* :c:func:`zmq_get_n_det_generators` -* :c:func:`zmq_get_n_det_selectors` -* :c:func:`zmq_get_n_states` -* :c:func:`zmq_get_n_states_diag` -* :c:func:`zmq_get_psi` -* :c:func:`zmq_get_psi_bilinear` -* :c:func:`zmq_get_psi_bilinear_matrix_columns` -* :c:func:`zmq_get_psi_bilinear_matrix_order` -* :c:func:`zmq_get_psi_bilinear_matrix_rows` -* :c:func:`zmq_get_psi_bilinear_matrix_values` -* :c:func:`zmq_get_psi_coef` -* :c:func:`zmq_get_psi_det` -* :c:func:`zmq_get_psi_det_alpha_unique` -* :c:func:`zmq_get_psi_det_beta_unique` -* :c:func:`zmq_get_psi_det_size` -* :c:func:`zmq_get_psi_notouch` -* :c:func:`zmq_port` -* :c:func:`zmq_pt2` -* :c:func:`zmq_put8_dvector` -* :c:func:`zmq_put8_ivector` -* :c:func:`zmq_put_dmatrix` -* :c:func:`zmq_put_dvector` -* :c:func:`zmq_put_i8matrix` -* :c:func:`zmq_put_imatrix` -* :c:func:`zmq_put_int` -* :c:func:`zmq_put_ivector` -* :c:func:`zmq_put_n_det` -* :c:func:`zmq_put_n_det_alpha_unique` -* :c:func:`zmq_put_n_det_beta_unique` -* :c:func:`zmq_put_n_det_generators` -* :c:func:`zmq_put_n_det_selectors` -* :c:func:`zmq_put_n_states` -* :c:func:`zmq_put_n_states_diag` -* :c:func:`zmq_put_psi` -* :c:func:`zmq_put_psi_bilinear` -* :c:func:`zmq_put_psi_bilinear_matrix_columns` -* :c:func:`zmq_put_psi_bilinear_matrix_order` -* :c:func:`zmq_put_psi_bilinear_matrix_rows` -* :c:func:`zmq_put_psi_bilinear_matrix_values` -* :c:func:`zmq_put_psi_coef` -* :c:func:`zmq_put_psi_det` -* :c:func:`zmq_put_psi_det_alpha_unique` -* :c:func:`zmq_put_psi_det_beta_unique` -* :c:func:`zmq_put_psi_det_size` -* :c:func:`zmq_selection` -* :c:func:`zmq_set_running` \ No newline at end of file +.. hlist:: + + * :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` + diff --git a/docs/source/users_guide/excited_states.rst b/docs/source/users_guide/excited_states.rst index 980d7bf5..26a95d6f 100644 --- a/docs/source/users_guide/excited_states.rst +++ b/docs/source/users_guide/excited_states.rst @@ -22,7 +22,7 @@ excited states of different symmetries may enter in the calculation. Note that it is possible to make state-average calculation of states with different symmetries and/or different spin multiplicities. -To include excited state of all possible symmetries, a simple trick is +To include excited states of all possible symmetries, a simple trick is to run a preliminary multi-state |CIS| calculation using the :ref:`CIS` program, and then running the selected |FCI| restarting from the |CIS| states, setting :option:`determinants read_wf` to |true|. @@ -34,6 +34,6 @@ convergence of excitation energies. .. seealso:: - The documentation of the :c:func:`scf`, :c:func:`cis` and - :c:func:`fci` programs. + The documentation of the :ref:`scf`, :ref:`cis` and + :ref:`fci` programs. diff --git a/docs/source/users_guide/natural_orbitals.rst b/docs/source/users_guide/natural_orbitals.rst index 3263531f..41e9c3c1 100644 --- a/docs/source/users_guide/natural_orbitals.rst +++ b/docs/source/users_guide/natural_orbitals.rst @@ -8,7 +8,7 @@ To produce state-average natural orbitals, run :: qp_run save_natorb file.ezfio -The MOs will be replaced, so the two-electron integrals and the wave +The |MOs| will be replaced, so the two-electron integrals and the wave function are invalidated as well. @@ -17,16 +17,16 @@ Extracting natural orbitals --------------------------- Once obtained the near |FCI| wave function, one can obtain many -Onquantities related to it. e of these quantities are the natural -Onorbitals which have the properties of diagonalizing the one-body -Ondensity matrix: +quantities related to it. One of these quantities are the natural +orbitals which have the property of diagonalizing the one-body +density matrix: .. math:: \rho_{ij} = \delta_{ij} where the element of the one-body density matrix :math:`\rho_{ij}` is -define as: +defined as: .. math:: @@ -50,7 +50,7 @@ Hands on .. important:: As the |MOs| are changed, for the sake of coherence of future - calculations, the save_natorb program *automatically removes the + calculations, the :ref:`save_natorb` program *automatically removes the current wave function* stored in the |EZFIO| database and replaces it by a single Slater determinant corresponding to a |HF| occupation of the new spin orbitals. Also, all the keywords to read the one- @@ -60,5 +60,5 @@ Hands on .. seealso:: - The documentation of the :c:func:`save_natorb` program. + The documentation of the :ref:`save_natorb` program. diff --git a/docs/source/users_guide/printing.rst b/docs/source/users_guide/printing.rst index 69f2b839..4c1d905a 100644 --- a/docs/source/users_guide/printing.rst +++ b/docs/source/users_guide/printing.rst @@ -23,20 +23,18 @@ Then, look for the word *hand* when you are in the :ref:`qp_edit` mode. If the research is negative, then it means that the wave function stored in the |EZFIO| database is too large to be edited interactively in :ref:`qp_edit` mode. An alternative is to use the -:command:`print_wf` command: +:ref:`print_ci_vectors` program: .. code:: - qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf + qp_run print_ci_vectors file.ezfio > tee file.ezfio.wf -This program will, by default, print out the first :math:`10^4` -determinants whatever the size of the wave function stored in the -|EZFIO| directory. If you want to change the number of printed Slater -determinants, just change the :option:`determinants n_det_print_wf` -keyword using the :ref:`qp_edit` tool. +This program will, by default, print out the full set of determinants, whatever +the size of the wave function stored in the |EZFIO| directory. .. seealso:: - The documentation of the :ref:`print_wf` program. + To get some additional information on the wave function, you can use + the :ref:`print_wf` program. diff --git a/docs/source/users_guide/quickstart.rst b/docs/source/users_guide/quickstart.rst index 7eda9009..2883ed96 100644 --- a/docs/source/users_guide/quickstart.rst +++ b/docs/source/users_guide/quickstart.rst @@ -4,7 +4,7 @@ Quick-start guide This tutorial should teach you everything you need to get started with the the basics of the |qp|. As an example, we will run a frozen core -|CIPSI| calculation on the HCN molecule in the 631-G basis set. +|CIPSI| calculation on the HCN molecule in the 6-31G basis set. Demo video @@ -33,24 +33,24 @@ Please execute in the current shell: where :code:`${QP_ROOT}` is the path to the source files of the |QP| installed on your architecture. -The |QPSH| mode: a bash-like experience for quantum chemistry +The |QPSH| mode: a Bash-like experience for quantum chemistry ------------------------------------------------------------- The |QP| has been designed pretty much as an *interactive* environment for quantum-chemistry calculations, in order to facilitate the user experience. -Just like in bash, there are many commands in the |QP| (see for instance :ref:`qp_edit` or :ref:`qp_run`) +Just like in Bash, there are many commands in the |QP| (see for instance :ref:`qp_edit` or :ref:`qp_run`) which help in handling useful data or running executables (see for instance :ref:`scf` or :ref:`fci`). -All commands designed within the |qp| **begins** with `qp`, and are two ways of running a **command**: +All commands designed within the |qp| **begin** with `qp`, and there are two ways of running a **command**: -* the *executable* associated to the command: +* running the *executable* associated with the command: .. code:: bash qp_command -or the *qp* command which calls the *executable* :code:`qp_command`: +or executing the *qp* shell command which calls the *executable* :code:`qp_command`: .. code:: bash @@ -58,7 +58,7 @@ or the *qp* command which calls the *executable* :code:`qp_command`: Usually, when using the :command:`qp` command, the name of the |EZFIO| database is omitted. -The advantage or using :code:`qp command` is that you can, just like in bash, have: +The advantage of using :code:`qp command` is that you can, just like in Bash, have: * the :kbd:`Tab` key for the auto-completion for basically any command of the |QP| @@ -147,13 +147,14 @@ The expected energy is ``-92.827856698`` au. :ref:`scf` program. This creates the |MOs| in the |EZFIO| database that will be used to -perform any other post-SCF method. The |qp| does not handle symmetry and +in any other post-SCF method. The |qp| does not handle symmetry and the |MOs| are stored by increasing order of Fock energies. + Choose the target |MO| space ---------------------------- -Now, we will modify the |EZFIO| database to make |CIPSI| calculation only in the +Now, we will modify the |EZFIO| database to make a |CIPSI| calculation only in the full set of valence |MOs|, keeping the core |MOs| frozen. The simple command :ref:`qp_set_frozen_core` does this automatically: @@ -167,7 +168,7 @@ In the case of HCN molecule in the 631G basis, one has 20 |MOs| in total and the .. code:: - qp set_mo_class --core "[1-2]" --act "[3-20]" + qp set_mo_class --core="[1-2]" --act="[3-20]" @@ -193,7 +194,7 @@ The program will start with a single determinant and will iteratively: :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}` By default, the program will stop when more than one million determinants have -entered in the internal space, or when the |PT2| energy is below :math:`10^{-4}`. +entered in the internal space, or when the |PT2| energy is below :math:`10^{-4}` au. To have a pictural illustration of the convergence of the |CIPSI| algorithm, just run @@ -201,7 +202,10 @@ To have a pictural illustration of the convergence of the |CIPSI| algorithm, jus qp_e_conv_fci -This will create the files "hcn.fci.out.conv" containing the data of the convergence of the energy that can be plotted, together with the file "hcn.fci.out.conv.1.eps" which is obtained from the gnuplot plot file "hcn.fci.out.conv.plt". +This will create the files :file:`hcn.fci.out.conv` containing the data of the +convergence of the energy that can be plotted, together with the file +:file:`hcn.fci.out.conv.1.eps` which is obtained from the gnuplot plot file +:file:`hcn.fci.out.conv.plt`. The estimated |FCI| energy of HCN is ``-93.0501`` au. diff --git a/man/excited_states.1 b/man/excited_states.1 index 99199ffd..f140561f 100644 --- a/man/excited_states.1 +++ b/man/excited_states.1 @@ -49,7 +49,7 @@ excited states of different symmetries may enter in the calculation. Note that it is possible to make state\-average calculation of states with different symmetries and/or different spin multiplicities. .sp -To include excited state of all possible symmetries, a simple trick is +To include excited states of all possible symmetries, a simple trick is to run a preliminary multi\-state CIS calculation using the CIS program, and then running the selected FCI restarting from the CIS states, setting \fBdeterminants read_wf\fP to \fBtrue\fP\&. @@ -61,8 +61,8 @@ convergence of excitation energies. \fBSEE ALSO:\fP .INDENT 0.0 .INDENT 3.5 -The documentation of the \fBscf()\fP, \fBcis()\fP and -\fBfci()\fP programs. +The documentation of the scf, cis and +fci programs. .UNINDENT .UNINDENT .SH AUTHOR diff --git a/man/natural_orbitals.1 b/man/natural_orbitals.1 index 0d89070a..56185c52 100644 --- a/man/natural_orbitals.1 +++ b/man/natural_orbitals.1 @@ -49,9 +49,9 @@ function are invalidated as well. .SH EXTRACTING NATURAL ORBITALS .sp Once obtained the near FCI wave function, one can obtain many -Onquantities related to it. e of these quantities are the natural -Onorbitals which have the properties of diagonalizing the one\-body -Ondensity matrix: +quantities related to it. One of these quantities are the natural +orbitals which have the property of diagonalizing the one\-body +density matrix: .INDENT 0.0 .INDENT 3.5 .sp @@ -62,7 +62,7 @@ Ondensity matrix: .UNINDENT .sp where the element of the one\-body density matrix \erho_{ij} is -define as: +defined as: .INDENT 0.0 .INDENT 3.5 .sp @@ -105,7 +105,7 @@ current set of MOs\&. \fBSEE ALSO:\fP .INDENT 0.0 .INDENT 3.5 -The documentation of the \fBsave_natorb()\fP program. +The documentation of the save_natorb program. .UNINDENT .UNINDENT .SH AUTHOR diff --git a/man/printing.1 b/man/printing.1 index fd3c6026..4fd17a27 100644 --- a/man/printing.1 +++ b/man/printing.1 @@ -60,28 +60,26 @@ Then, look for the word \fIhand\fP when you are in the qp_edit mode. If the research is negative, then it means that the wave function stored in the \fI\%EZFIO\fP database is too large to be edited interactively in qp_edit mode. An alternative is to use the -\fBprint_wf\fP command: +print_ci_vectors program: .INDENT 0.0 .INDENT 3.5 .sp .nf .ft C -qp_run print_wf file.ezfio | tee file.ezfio.fci_natorb.wf +qp_run print_ci_vectors file.ezfio > tee file.ezfio.wf .ft P .fi .UNINDENT .UNINDENT .sp -This program will, by default, print out the first 10^4 -determinants whatever the size of the wave function stored in the -\fI\%EZFIO\fP directory. If you want to change the number of printed Slater -determinants, just change the \fBdeterminants n_det_print_wf\fP -keyword using the qp_edit tool. +This program will, by default, print out the full set of determinants, whatever +the size of the wave function stored in the \fI\%EZFIO\fP directory. .sp \fBSEE ALSO:\fP .INDENT 0.0 .INDENT 3.5 -The documentation of the print_wf program. +To get some additional information on the wave function, you can use +the print_wf program. .UNINDENT .UNINDENT .SH AUTHOR