LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-28 14:23:29 +01:00
Code Releases Activity
7ea7b9e5d2
qp2/doc/searchindex.js
Anthony Scemama b7c7fd7e6f Introduced doc
2019-01-25 14:17:34 +01:00

1 line
182 KiB
JavaScript
Raw Blame History

Search.setIndex({docnames:["appendix/benchmarks","appendix/contributors","appendix/license","appendix/research","index","intro/install","intro/intro","intro/selected_ci","modules/ao_basis","modules/ao_one_e_ints","modules/ao_two_e_erf_ints","modules/ao_two_e_ints","modules/aux_quantities","modules/becke_numerical_grid","modules/bitmask","modules/cipsi","modules/cis","modules/cisd","modules/davidson","modules/davidson_dressed","modules/davidson_undressed","modules/density_for_dft","modules/determinants","modules/dft_keywords","modules/dft_utils_in_r","modules/dft_utils_one_e","modules/dressing","modules/electrons","modules/ezfio_files","modules/fci","modules/generators_cas","modules/generators_full","modules/hartree_fock","modules/iterations","modules/kohn_sham","modules/kohn_sham_rs","modules/mo_basis","modules/mo_guess","modules/mo_one_e_ints","modules/mo_two_e_erf_ints","modules/mo_two_e_ints","modules/mpi","modules/nuclei","modules/perturbation","modules/pseudo","modules/psiref_cas","modules/psiref_utils","modules/scf_utils","modules/selectors_cassd","modules/selectors_full","modules/selectors_utils","modules/single_ref_method","modules/tools","modules/utils","modules/zmq","programmers_guide/conventions","programmers_guide/ezfio","programmers_guide/index","programmers_guide/index_providers","programmers_guide/plugins","programmers_guide/programming","programmers_guide/qp_name","programmers_guide/qp_test","programs/cis","programs/cisd","programs/diagonalize_h","programs/fci","programs/fcidump","programs/four_idx_transform","programs/ks_scf","programs/molden","programs/print_e_conv","programs/print_wf","programs/pt2","programs/rs_ks_scf","programs/save_natorb","programs/save_one_e_dm","programs/save_ortho_mos","programs/scf","programs/write_integrals_erf","users_guide/configure","users_guide/excited_states","users_guide/index","users_guide/interfaces","users_guide/natural_orbitals","users_guide/plugins","users_guide/printing","users_guide/qp_convert_output_to_ezfio","users_guide/qp_create_ezfio_from_xyz","users_guide/qp_edit","users_guide/qp_export_as_tgz","users_guide/qp_plugins","users_guide/qp_run","users_guide/qp_set_frozen_core","users_guide/qp_set_mo_class","users_guide/qp_stop","users_guide/qp_update","users_guide/qpsh","users_guide/quickstart","work"],envversion:{"sphinx.domains.c":1,"sphinx.domains.changeset":1,"sphinx.domains.cpp":1,"sphinx.domains.javascript":1,"sphinx.domains.math":1,"sphinx.domains.python":1,"sphinx.domains.rst":1,"sphinx.domains.std":1,sphinx:55},filenames:["appendix/benchmarks.rst","appendix/contributors.rst","appendix/license.rst","appendix/research.rst","index.rst","intro/install.rst","intro/intro.rst","intro/selected_ci.rst","modules/ao_basis.rst","modules/ao_one_e_ints.rst","modules/ao_two_e_erf_ints.rst","modules/ao_two_e_ints.rst","modules/aux_quantities.rst","modules/becke_numerical_grid.rst","modules/bitmask.rst","modules/cipsi.rst","modules/cis.rst","modules/cisd.rst","modules/davidson.rst","modules/davidson_dressed.rst","modules/davidson_undressed.rst","modules/density_for_dft.rst","modules/determinants.rst","modules/dft_keywords.rst","modules/dft_utils_in_r.rst","modules/dft_utils_one_e.rst","modules/dressing.rst","modules/electrons.rst","modules/ezfio_files.rst","modules/fci.rst","modules/generators_cas.rst","modules/generators_full.rst","modules/hartree_fock.rst","modules/iterations.rst","modules/kohn_sham.rst","modules/kohn_sham_rs.rst","modules/mo_basis.rst","modules/mo_guess.rst","modules/mo_one_e_ints.rst","modules/mo_two_e_erf_ints.rst","modules/mo_two_e_ints.rst","modules/mpi.rst","modules/nuclei.rst","modules/perturbation.rst","modules/pseudo.rst","modules/psiref_cas.rst","modules/psiref_utils.rst","modules/scf_utils.rst","modules/selectors_cassd.rst","modules/selectors_full.rst","modules/selectors_utils.rst","modules/single_ref_method.rst","modules/tools.rst","modules/utils.rst","modules/zmq.rst","programmers_guide/conventions.rst","programmers_guide/ezfio.rst","programmers_guide/index.rst","programmers_guide/index_providers.rst","programmers_guide/plugins.rst","programmers_guide/programming.rst","programmers_guide/qp_name.rst","programmers_guide/qp_test.rst","programs/cis.rst","programs/cisd.rst","programs/diagonalize_h.rst","programs/fci.rst","programs/fcidump.rst","programs/four_idx_transform.rst","programs/ks_scf.rst","programs/molden.rst","programs/print_e_conv.rst","programs/print_wf.rst","programs/pt2.rst","programs/rs_ks_scf.rst","programs/save_natorb.rst","programs/save_one_e_dm.rst","programs/save_ortho_mos.rst","programs/scf.rst","programs/write_integrals_erf.rst","users_guide/configure.rst","users_guide/excited_states.rst","users_guide/index.rst","users_guide/interfaces.rst","users_guide/natural_orbitals.rst","users_guide/plugins.rst","users_guide/printing.rst","users_guide/qp_convert_output_to_ezfio.rst","users_guide/qp_create_ezfio_from_xyz.rst","users_guide/qp_edit.rst","users_guide/qp_export_as_tgz.rst","users_guide/qp_plugins.rst","users_guide/qp_run.rst","users_guide/qp_set_frozen_core.rst","users_guide/qp_set_mo_class.rst","users_guide/qp_stop.rst","users_guide/qp_update.rst","users_guide/qpsh.rst","users_guide/quickstart.rst","work.rst"],objects:{"":{"[&lt;provider_name&gt;]":[56,2,1,"cmdoption-arg-provider-name"],"a_coef:":[53,0,1,"c.a_coef:"],"a_operator:":[22,0,1,"c.a_operator:"],"a_operator_two_e:":[22,0,1,"c.a_operator_two_e:"],"ac_operator:":[22,0,1,"c.ac_operator:"],"ac_operator_two_e:":[22,0,1,"c.ac_operator_two_e:"],"add_integrals_to_map:":[40,0,1,"c.add_integrals_to_map:"],"add_integrals_to_map_erf:":[39,0,1,"c.add_integrals_to_map_erf:"],"add_integrals_to_map_no_exit_34:":[40,0,1,"c.add_integrals_to_map_no_exit_34:"],"add_integrals_to_map_three_indices:":[40,0,1,"c.add_integrals_to_map_three_indices:"],"add_poly:":[53,0,1,"c.add_poly:"],"add_poly_multiply:":[53,0,1,"c.add_poly_multiply:"],"add_task_to_taskserver:":[54,0,1,"c.add_task_to_taskserver:"],"add_to_selection_buffer:":[15,0,1,"c.add_to_selection_buffer:"],"ao_l4:":[11,0,1,"c.ao_l4:"],"ao_ortho_cano_to_ao:":[36,0,1,"c.ao_ortho_cano_to_ao:"],"ao_power_index:":[8,0,1,"c.ao_power_index:"],"ao_to_mo:":[36,0,1,"c.ao_to_mo:"],"ao_two_e_integral:":[11,0,1,"c.ao_two_e_integral:"],"ao_two_e_integral_erf:":[10,0,1,"c.ao_two_e_integral_erf:"],"ao_two_e_integral_schwartz_accel:":[11,0,1,"c.ao_two_e_integral_schwartz_accel:"],"ao_two_e_integral_schwartz_accel_erf:":[10,0,1,"c.ao_two_e_integral_schwartz_accel_erf:"],"ao_two_e_integrals_erf_in_map_collector:":[10,0,1,"c.ao_two_e_integrals_erf_in_map_collector:"],"ao_two_e_integrals_erf_in_map_slave:":[10,0,1,"c.ao_two_e_integrals_erf_in_map_slave:"],"ao_two_e_integrals_erf_in_map_slave_inproc:":[10,0,1,"c.ao_two_e_integrals_erf_in_map_slave_inproc:"],"ao_two_e_integrals_erf_in_map_slave_tcp:":[10,0,1,"c.ao_two_e_integrals_erf_in_map_slave_tcp:"],"ao_two_e_integrals_in_map_collector:":[11,0,1,"c.ao_two_e_integrals_in_map_collector:"],"ao_two_e_integrals_in_map_slave:":[11,0,1,"c.ao_two_e_integrals_in_map_slave:"],"ao_two_e_integrals_in_map_slave_inproc:":[11,0,1,"c.ao_two_e_integrals_in_map_slave_inproc:"],"ao_two_e_integrals_in_map_slave_tcp:":[11,0,1,"c.ao_two_e_integrals_in_map_slave_tcp:"],"ao_value:":[8,0,1,"c.ao_value:"],"apply_excitation:":[22,0,1,"c.apply_excitation:"],"apply_hole:":[22,0,1,"c.apply_hole:"],"apply_holes:":[22,0,1,"c.apply_holes:"],"apply_particle:":[22,0,1,"c.apply_particle:"],"apply_particles:":[22,0,1,"c.apply_particles:"],"apply_rotation:":[53,0,1,"c.apply_rotation:"],"approx_dble:":[53,0,1,"c.approx_dble:"],"b_coef:":[53,0,1,"c.b_coef:"],"berf:":[25,0,1,"c.berf:"],"binom_func:":[53,0,1,"c.binom_func:"],"bitstring_to_hexa:":[14,0,1,"c.bitstring_to_hexa:"],"bitstring_to_list:":[14,0,1,"c.bitstring_to_list:"],"bitstring_to_list_ab:":[22,0,1,"c.bitstring_to_list_ab:"],"bitstring_to_list_in_selection:":[15,0,1,"c.bitstring_to_list_in_selection:"],"bitstring_to_str:":[14,0,1,"c.bitstring_to_str:"],"broadcast_chunks_bit_kind:":[14,0,1,"c.broadcast_chunks_bit_kind:"],"broadcast_chunks_double:":[41,0,1,"c.broadcast_chunks_double:"],"broadcast_chunks_integer8:":[41,0,1,"c.broadcast_chunks_integer8:"],"broadcast_chunks_integer:":[41,0,1,"c.broadcast_chunks_integer:"],"build_fock_tmp:":[22,0,1,"c.build_fock_tmp:"],"cell_function_becke:":[13,0,1,"c.cell_function_becke:"],"check_coherence_functional:":[35,0,1,"c.check_coherence_functional:"],"check_mem:":[53,0,1,"c.check_mem:"],"clear_ao_erf_map:":[10,0,1,"c.clear_ao_erf_map:"],"clear_ao_map:":[11,0,1,"c.clear_ao_map:"],"clear_bit_to_integer:":[14,0,1,"c.clear_bit_to_integer:"],"clear_mo_erf_map:":[39,0,1,"c.clear_mo_erf_map:"],"clear_mo_map:":[40,0,1,"c.clear_mo_map:"],"compute_ao_integrals_erf_jl:":[10,0,1,"c.compute_ao_integrals_erf_jl:"],"compute_ao_integrals_jl:":[11,0,1,"c.compute_ao_integrals_jl:"],"compute_ao_two_e_integrals:":[11,0,1,"c.compute_ao_two_e_integrals:"],"compute_ao_two_e_integrals_erf:":[10,0,1,"c.compute_ao_two_e_integrals_erf:"],"connect_to_taskserver:":[54,0,1,"c.connect_to_taskserver:"],"connected_to_ref:":[22,0,1,"c.connected_to_ref:"],"connected_to_ref_by_mono:":[22,0,1,"c.connected_to_ref_by_mono:"],"copy_h_apply_buffer_to_wf:":[22,0,1,"c.copy_h_apply_buffer_to_wf:"],"copy_psi_bilinear_to_psi:":[22,0,1,"c.copy_psi_bilinear_to_psi:"],"create_guess:":[32,0,1,"c.create_guess:"],"create_microlist:":[22,0,1,"c.create_microlist:"],"create_minilist:":[22,0,1,"c.create_minilist:"],"create_minilist_find_previous:":[22,0,1,"c.create_minilist_find_previous:"],"create_selection_buffer:":[15,0,1,"c.create_selection_buffer:"],"create_wf_of_psi_bilinear_matrix:":[22,0,1,"c.create_wf_of_psi_bilinear_matrix:"],"damping_scf:":[47,0,1,"c.damping_scf:"],"davidson_collector:":[18,0,1,"c.davidson_collector:"],"davidson_converged:":[18,0,1,"c.davidson_converged:"],"davidson_diag_hjj_sjj:":[18,0,1,"c.davidson_diag_hjj_sjj:"],"davidson_diag_hs2:":[18,0,1,"c.davidson_diag_hs2:"],"davidson_pull_results:":[18,0,1,"c.davidson_pull_results:"],"davidson_push_results:":[18,0,1,"c.davidson_push_results:"],"davidson_run_slave:":[18,0,1,"c.davidson_run_slave:"],"davidson_slave_inproc:":[18,0,1,"c.davidson_slave_inproc:"],"davidson_slave_tcp:":[18,0,1,"c.davidson_slave_tcp:"],"davidson_slave_work:":[18,0,1,"c.davidson_slave_work:"],"dberfda:":[25,0,1,"c.dberfda:"],"dble_fact:":[53,0,1,"c.dble_fact:"],"dble_fact_even:":[53,0,1,"c.dble_fact_even:"],"dble_fact_odd:":[53,0,1,"c.dble_fact_odd:"],"dble_logfact:":[53,0,1,"c.dble_logfact:"],"ddfact2:":[53,0,1,"c.ddfact2:"],"debug_det:":[14,0,1,"c.debug_det:"],"debug_spindet:":[14,0,1,"c.debug_spindet:"],"decode_exc:":[22,0,1,"c.decode_exc:"],"decode_exc_spin:":[22,0,1,"c.decode_exc_spin:"],"default:&lt;str&gt;":[56,2,1,"cmdoption-arg-default-str"],"delete_selection_buffer:":[15,0,1,"c.delete_selection_buffer:"],"density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:":[24,0,1,"c.density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:"],"derivative_knowles_function:":[13,0,1,"c.derivative_knowles_function:"],"det_inf:":[22,0,1,"c.det_inf:"],"det_search_key:":[22,0,1,"c.det_search_key:"],"detcmp:":[22,0,1,"c.detcmp:"],"deteq:":[22,0,1,"c.deteq:"],"diag_h_mat_elem:":[22,0,1,"c.diag_h_mat_elem:"],"diag_h_mat_elem_fock:":[22,0,1,"c.diag_h_mat_elem_fock:"],"diag_h_mat_elem_one_e:":[22,0,1,"c.diag_h_mat_elem_one_e:"],"diag_s_mat_elem:":[22,0,1,"c.diag_s_mat_elem:"],"diag_wee_mat_elem:":[22,0,1,"c.diag_wee_mat_elem:"],"diagonalize_ci:":[18,0,1,"c.diagonalize_ci:"],"disconnect_from_taskserver:":[54,0,1,"c.disconnect_from_taskserver:"],"disconnect_from_taskserver_state:":[54,0,1,"c.disconnect_from_taskserver_state:"],"dm_dft_alpha_beta_and_all_aos_at_r:":[24,0,1,"c.dm_dft_alpha_beta_and_all_aos_at_r:"],"dm_dft_alpha_beta_at_r:":[24,0,1,"c.dm_dft_alpha_beta_at_r:"],"do_mono_excitation:":[22,0,1,"c.do_mono_excitation:"],"doc:&lt;str&gt;":[56,2,1,"cmdoption-arg-doc-str"],"dpol:":[25,0,1,"c.dpol:"],"dpold:":[25,0,1,"c.dpold:"],"dpoldd:":[25,0,1,"c.dpoldd:"],"dset_order:":[53,0,1,"c.dset_order:"],"dset_order_big:":[53,0,1,"c.dset_order_big:"],"dsort:":[53,0,1,"c.dsort:"],"dtranspose:":[53,0,1,"c.dtranspose:"],"dump_ao_integrals:":[11,0,1,"c.dump_ao_integrals:"],"dump_ao_integrals_erf:":[10,0,1,"c.dump_ao_integrals_erf:"],"dump_mo_integrals:":[40,0,1,"c.dump_mo_integrals:"],"ec_lda:":[25,0,1,"c.ec_lda:"],"ec_lda_sr:":[25,0,1,"c.ec_lda_sr:"],"ec_only_lda_sr:":[25,0,1,"c.ec_only_lda_sr:"],"ec_pbe_only:":[25,0,1,"c.ec_pbe_only:"],"ec_pbe_sr:":[25,0,1,"c.ec_pbe_sr:"],"ecorrlr:":[25,0,1,"c.ecorrlr:"],"ecpw:":[25,0,1,"c.ecpw:"],"end_parallel_job:":[54,0,1,"c.end_parallel_job:"],"end_zmq_pair_socket:":[54,0,1,"c.end_zmq_pair_socket:"],"end_zmq_pull_socket:":[54,0,1,"c.end_zmq_pull_socket:"],"end_zmq_push_socket:":[54,0,1,"c.end_zmq_push_socket:"],"end_zmq_sub_socket:":[54,0,1,"c.end_zmq_sub_socket:"],"end_zmq_to_qp_run_socket:":[54,0,1,"c.end_zmq_to_qp_run_socket:"],"erf0:":[53,0,1,"c.erf0:"],"eri:":[11,0,1,"c.eri:"],"eri_erf:":[10,0,1,"c.eri_erf:"],"ex_lda:":[25,0,1,"c.ex_lda:"],"ex_lda_sr:":[25,0,1,"c.ex_lda_sr:"],"ex_pbe_sr:":[25,0,1,"c.ex_pbe_sr:"],"ex_pbe_sr_only:":[25,0,1,"c.ex_pbe_sr_only:"],"example_becke_numerical_grid:":[13,0,1,"c.example_becke_numerical_grid:"],"example_bitmask:":[14,0,1,"c.example_bitmask:"],"example_determinants:":[22,0,1,"c.example_determinants:"],"example_determinants_psi_det:":[22,0,1,"c.example_determinants_psi_det:"],"extrapolate_data:":[53,0,1,"c.extrapolate_data:"],"extrapolate_fock_matrix:":[47,0,1,"c.extrapolate_fock_matrix:"],"ezfio_name:&lt;str&gt;":[56,2,1,"cmdoption-arg-ezfio-name-str"],"f_function_becke:":[13,0,1,"c.f_function_becke:"],"f_integral:":[53,0,1,"c.f_integral:"],"fact:":[53,0,1,"c.fact:"],"fill_buffer_double:":[15,0,1,"c.fill_buffer_double:"],"fill_h_apply_buffer_no_selection:":[22,0,1,"c.fill_h_apply_buffer_no_selection:"],"fill_h_apply_buffer_selection:":[43,0,1,"c.fill_h_apply_buffer_selection:"],"filter_connected:":[22,0,1,"c.filter_connected:"],"filter_connected_i_h_psi0:":[22,0,1,"c.filter_connected_i_h_psi0:"],"filter_not_connected:":[22,0,1,"c.filter_not_connected:"],"find_rotation:":[53,0,1,"c.find_rotation:"],"g0d:":[25,0,1,"c.g0d:"],"g0dd:":[25,0,1,"c.g0dd:"],"g0f:":[25,0,1,"c.g0f:"],"gammln:":[53,0,1,"c.gammln:"],"gammp:":[53,0,1,"c.gammp:"],"gauleg:":[11,0,1,"c.gauleg:"],"gaussian_product:":[53,0,1,"c.gaussian_product:"],"gaussian_product_x:":[53,0,1,"c.gaussian_product_x:"],"gcf:":[53,0,1,"c.gcf:"],"general_primitive_integral:":[11,0,1,"c.general_primitive_integral:"],"general_primitive_integral_erf:":[10,0,1,"c.general_primitive_integral_erf:"],"generate_all_alpha_beta_det_products:":[22,0,1,"c.generate_all_alpha_beta_det_products:"],"get_all_spin_doubles:":[22,0,1,"c.get_all_spin_doubles:"],"get_all_spin_doubles_1:":[22,0,1,"c.get_all_spin_doubles_1:"],"get_all_spin_doubles_2:":[22,0,1,"c.get_all_spin_doubles_2:"],"get_all_spin_doubles_3:":[22,0,1,"c.get_all_spin_doubles_3:"],"get_all_spin_doubles_4:":[22,0,1,"c.get_all_spin_doubles_4:"],"get_all_spin_doubles_n_int:":[22,0,1,"c.get_all_spin_doubles_n_int:"],"get_all_spin_singles:":[22,0,1,"c.get_all_spin_singles:"],"get_all_spin_singles_1:":[22,0,1,"c.get_all_spin_singles_1:"],"get_all_spin_singles_2:":[22,0,1,"c.get_all_spin_singles_2:"],"get_all_spin_singles_3:":[22,0,1,"c.get_all_spin_singles_3:"],"get_all_spin_singles_4:":[22,0,1,"c.get_all_spin_singles_4:"],"get_all_spin_singles_and_doubles:":[22,0,1,"c.get_all_spin_singles_and_doubles:"],"get_all_spin_singles_and_doubles_1:":[22,0,1,"c.get_all_spin_singles_and_doubles_1:"],"get_all_spin_singles_and_doubles_2:":[22,0,1,"c.get_all_spin_singles_and_doubles_2:"],"get_all_spin_singles_and_doubles_3:":[22,0,1,"c.get_all_spin_singles_and_doubles_3:"],"get_all_spin_singles_and_doubles_4:":[22,0,1,"c.get_all_spin_singles_and_doubles_4:"],"get_all_spin_singles_and_doubles_n_int:":[22,0,1,"c.get_all_spin_singles_and_doubles_n_int:"],"get_all_spin_singles_n_int:":[22,0,1,"c.get_all_spin_singles_n_int:"],"get_ao_erf_map_size:":[10,0,1,"c.get_ao_erf_map_size:"],"get_ao_map_size:":[11,0,1,"c.get_ao_map_size:"],"get_ao_two_e_integral:":[11,0,1,"c.get_ao_two_e_integral:"],"get_ao_two_e_integral_erf:":[10,0,1,"c.get_ao_two_e_integral_erf:"],"get_ao_two_e_integrals:":[11,0,1,"c.get_ao_two_e_integrals:"],"get_ao_two_e_integrals_erf:":[10,0,1,"c.get_ao_two_e_integrals_erf:"],"get_ao_two_e_integrals_erf_non_zero:":[10,0,1,"c.get_ao_two_e_integrals_erf_non_zero:"],"get_ao_two_e_integrals_non_zero:":[11,0,1,"c.get_ao_two_e_integrals_non_zero:"],"get_d0:":[15,0,1,"c.get_d0:"],"get_d1:":[15,0,1,"c.get_d1:"],"get_d2:":[15,0,1,"c.get_d2:"],"get_double_excitation:":[22,0,1,"c.get_double_excitation:"],"get_double_excitation_spin:":[22,0,1,"c.get_double_excitation_spin:"],"get_excitation:":[22,0,1,"c.get_excitation:"],"get_excitation_degree:":[22,0,1,"c.get_excitation_degree:"],"get_excitation_degree_spin:":[22,0,1,"c.get_excitation_degree_spin:"],"get_excitation_degree_vector:":[22,0,1,"c.get_excitation_degree_vector:"],"get_excitation_degree_vector_double_alpha_beta:":[22,0,1,"c.get_excitation_degree_vector_double_alpha_beta:"],"get_excitation_degree_vector_mono:":[22,0,1,"c.get_excitation_degree_vector_mono:"],"get_excitation_degree_vector_mono_or_exchange:":[22,0,1,"c.get_excitation_degree_vector_mono_or_exchange:"],"get_excitation_degree_vector_mono_or_exchange_verbose:":[22,0,1,"c.get_excitation_degree_vector_mono_or_exchange_verbose:"],"get_excitation_spin:":[22,0,1,"c.get_excitation_spin:"],"get_index_in_psi_det_alpha_unique:":[22,0,1,"c.get_index_in_psi_det_alpha_unique:"],"get_index_in_psi_det_beta_unique:":[22,0,1,"c.get_index_in_psi_det_beta_unique:"],"get_index_in_psi_det_sorted_bit:":[22,0,1,"c.get_index_in_psi_det_sorted_bit:"],"get_inverse:":[53,0,1,"c.get_inverse:"],"get_mask_phase:":[15,0,1,"c.get_mask_phase:"],"get_mo_erf_map_size:":[39,0,1,"c.get_mo_erf_map_size:"],"get_mo_map_size:":[40,0,1,"c.get_mo_map_size:"],"get_mo_two_e_integral_erf:":[39,0,1,"c.get_mo_two_e_integral_erf:"],"get_mo_two_e_integrals:":[40,0,1,"c.get_mo_two_e_integrals:"],"get_mo_two_e_integrals_coulomb_ii:":[40,0,1,"c.get_mo_two_e_integrals_coulomb_ii:"],"get_mo_two_e_integrals_erf:":[39,0,1,"c.get_mo_two_e_integrals_erf:"],"get_mo_two_e_integrals_erf_coulomb_ii:":[39,0,1,"c.get_mo_two_e_integrals_erf_coulomb_ii:"],"get_mo_two_e_integrals_erf_exch_ii:":[39,0,1,"c.get_mo_two_e_integrals_erf_exch_ii:"],"get_mo_two_e_integrals_erf_i1j1:":[39,0,1,"c.get_mo_two_e_integrals_erf_i1j1:"],"get_mo_two_e_integrals_erf_ij:":[39,0,1,"c.get_mo_two_e_integrals_erf_ij:"],"get_mo_two_e_integrals_exch_ii:":[40,0,1,"c.get_mo_two_e_integrals_exch_ii:"],"get_mo_two_e_integrals_i1j1:":[40,0,1,"c.get_mo_two_e_integrals_i1j1:"],"get_mo_two_e_integrals_ij:":[40,0,1,"c.get_mo_two_e_integrals_ij:"],"get_mono_excitation:":[22,0,1,"c.get_mono_excitation:"],"get_mono_excitation_from_fock:":[22,0,1,"c.get_mono_excitation_from_fock:"],"get_mono_excitation_spin:":[22,0,1,"c.get_mono_excitation_spin:"],"get_occupation_from_dets:":[22,0,1,"c.get_occupation_from_dets:"],"get_phase:":[22,0,1,"c.get_phase:"],"get_phase_bi:":[15,0,1,"c.get_phase_bi:"],"get_phasemask_bit:":[22,0,1,"c.get_phasemask_bit:"],"get_pseudo_inverse:":[53,0,1,"c.get_pseudo_inverse:"],"get_s2:":[22,0,1,"c.get_s2:"],"get_task_from_taskserver:":[54,0,1,"c.get_task_from_taskserver:"],"get_tasks_from_taskserver:":[54,0,1,"c.get_tasks_from_taskserver:"],"get_two_e_integral:":[40,0,1,"c.get_two_e_integral:"],"get_uj_s2_ui:":[22,0,1,"c.get_uj_s2_ui:"],"getmobiles:":[22,0,1,"c.getmobiles:"],"getunitandopen:":[28,0,1,"c.getunitandopen:"],"gga_sr_type_functionals:":[25,0,1,"c.gga_sr_type_functionals:"],"gga_type_functionals:":[25,0,1,"c.gga_type_functionals:"],"give_all_aos_and_grad_and_lapl_at_r:":[8,0,1,"c.give_all_aos_and_grad_and_lapl_at_r:"],"give_all_aos_and_grad_at_r:":[8,0,1,"c.give_all_aos_and_grad_at_r:"],"give_all_aos_at_r:":[8,0,1,"c.give_all_aos_at_r:"],"give_all_aos_at_r_old:":[8,0,1,"c.give_all_aos_at_r_old:"],"give_all_erf_kl_ao:":[9,0,1,"c.give_all_erf_kl_ao:"],"give_all_mos_and_grad_and_lapl_at_r:":[36,0,1,"c.give_all_mos_and_grad_and_lapl_at_r:"],"give_all_mos_and_grad_at_r:":[36,0,1,"c.give_all_mos_and_grad_at_r:"],"give_all_mos_at_r:":[36,0,1,"c.give_all_mos_at_r:"],"give_explicit_poly_and_gaussian:":[53,0,1,"c.give_explicit_poly_and_gaussian:"],"give_explicit_poly_and_gaussian_double:":[53,0,1,"c.give_explicit_poly_and_gaussian_double:"],"give_explicit_poly_and_gaussian_x:":[53,0,1,"c.give_explicit_poly_and_gaussian_x:"],"give_polynom_mult_center_x:":[11,0,1,"c.give_polynom_mult_center_x:"],"give_polynomial_mult_center_one_e:":[9,0,1,"c.give_polynomial_mult_center_one_e:"],"give_polynomial_mult_center_one_e_erf:":[9,0,1,"c.give_polynomial_mult_center_one_e_erf:"],"give_polynomial_mult_center_one_e_erf_opt:":[9,0,1,"c.give_polynomial_mult_center_one_e_erf_opt:"],"gpw:":[25,0,1,"c.gpw:"],"grad_rho_ab_to_grad_rho_oc:":[25,0,1,"c.grad_rho_ab_to_grad_rho_oc:"],"gser:":[53,0,1,"c.gser:"],"h_apply_cis:":[16,0,1,"c.h_apply_cis:"],"h_apply_cis_diexc:":[16,0,1,"c.h_apply_cis_diexc:"],"h_apply_cis_diexcorg:":[16,0,1,"c.h_apply_cis_diexcorg:"],"h_apply_cis_diexcp:":[16,0,1,"c.h_apply_cis_diexcp:"],"h_apply_cis_monoexc:":[16,0,1,"c.h_apply_cis_monoexc:"],"h_apply_cisd:":[17,0,1,"c.h_apply_cisd:"],"h_apply_cisd_diexc:":[17,0,1,"c.h_apply_cisd_diexc:"],"h_apply_cisd_diexcorg:":[17,0,1,"c.h_apply_cisd_diexcorg:"],"h_apply_cisd_diexcp:":[17,0,1,"c.h_apply_cisd_diexcp:"],"h_apply_cisd_monoexc:":[17,0,1,"c.h_apply_cisd_monoexc:"],"h_s2_u_0_nstates_openmp:":[18,0,1,"c.h_s2_u_0_nstates_openmp:"],"h_s2_u_0_nstates_openmp_work:":[18,0,1,"c.h_s2_u_0_nstates_openmp_work:"],"h_s2_u_0_nstates_openmp_work_1:":[18,0,1,"c.h_s2_u_0_nstates_openmp_work_1:"],"h_s2_u_0_nstates_openmp_work_2:":[18,0,1,"c.h_s2_u_0_nstates_openmp_work_2:"],"h_s2_u_0_nstates_openmp_work_3:":[18,0,1,"c.h_s2_u_0_nstates_openmp_work_3:"],"h_s2_u_0_nstates_openmp_work_4:":[18,0,1,"c.h_s2_u_0_nstates_openmp_work_4:"],"h_s2_u_0_nstates_openmp_work_n_int:":[18,0,1,"c.h_s2_u_0_nstates_openmp_work_n_int:"],"h_s2_u_0_nstates_zmq:":[18,0,1,"c.h_s2_u_0_nstates_zmq:"],"h_s2_u_0_two_e_nstates_openmp:":[18,0,1,"c.h_s2_u_0_two_e_nstates_openmp:"],"h_s2_u_0_two_e_nstates_openmp_work:":[18,0,1,"c.h_s2_u_0_two_e_nstates_openmp_work:"],"h_s2_u_0_two_e_nstates_openmp_work_1:":[18,0,1,"c.h_s2_u_0_two_e_nstates_openmp_work_1:"],"h_s2_u_0_two_e_nstates_openmp_work_2:":[18,0,1,"c.h_s2_u_0_two_e_nstates_openmp_work_2:"],"h_s2_u_0_two_e_nstates_openmp_work_3:":[18,0,1,"c.h_s2_u_0_two_e_nstates_openmp_work_3:"],"h_s2_u_0_two_e_nstates_openmp_work_4:":[18,0,1,"c.h_s2_u_0_two_e_nstates_openmp_work_4:"],"h_s2_u_0_two_e_nstates_openmp_work_n_int:":[18,0,1,"c.h_s2_u_0_two_e_nstates_openmp_work_n_int:"],"hcore_guess:":[37,0,1,"c.hcore_guess:"],"heap_dsort:":[53,0,1,"c.heap_dsort:"],"heap_dsort_big:":[53,0,1,"c.heap_dsort_big:"],"heap_i2sort:":[53,0,1,"c.heap_i2sort:"],"heap_i2sort_big:":[53,0,1,"c.heap_i2sort_big:"],"heap_i8sort:":[53,0,1,"c.heap_i8sort:"],"heap_i8sort_big:":[53,0,1,"c.heap_i8sort_big:"],"heap_isort:":[53,0,1,"c.heap_isort:"],"heap_isort_big:":[53,0,1,"c.heap_isort_big:"],"heap_sort:":[53,0,1,"c.heap_sort:"],"heap_sort_big:":[53,0,1,"c.heap_sort_big:"],"hermite:":[53,0,1,"c.hermite:"],"huckel_guess:":[47,0,1,"c.huckel_guess:"],"i2radix_sort:":[53,0,1,"c.i2radix_sort:"],"i2set_order:":[53,0,1,"c.i2set_order:"],"i2set_order_big:":[53,0,1,"c.i2set_order_big:"],"i2sort:":[53,0,1,"c.i2sort:"],"i8radix_sort:":[53,0,1,"c.i8radix_sort:"],"i8radix_sort_big:":[53,0,1,"c.i8radix_sort_big:"],"i8set_order:":[53,0,1,"c.i8set_order:"],"i8set_order_big:":[53,0,1,"c.i8set_order_big:"],"i8sort:":[53,0,1,"c.i8sort:"],"i_h_j:":[22,0,1,"c.i_h_j:"],"i_h_j_double_alpha_beta:":[22,0,1,"c.i_h_j_double_alpha_beta:"],"i_h_j_double_spin:":[22,0,1,"c.i_h_j_double_spin:"],"i_h_j_mono_spin:":[22,0,1,"c.i_h_j_mono_spin:"],"i_h_j_mono_spin_one_e:":[22,0,1,"c.i_h_j_mono_spin_one_e:"],"i_h_j_one_e:":[22,0,1,"c.i_h_j_one_e:"],"i_h_j_s2:":[22,0,1,"c.i_h_j_s2:"],"i_h_j_two_e:":[22,0,1,"c.i_h_j_two_e:"],"i_h_j_verbose:":[22,0,1,"c.i_h_j_verbose:"],"i_h_psi:":[22,0,1,"c.i_h_psi:"],"i_h_psi_minilist:":[22,0,1,"c.i_h_psi_minilist:"],"i_s2_psi_minilist:":[22,0,1,"c.i_s2_psi_minilist:"],"i_wee_j_mono:":[22,0,1,"c.i_wee_j_mono:"],"i_x1_new:":[11,0,1,"c.i_x1_new:"],"i_x1_pol_mult:":[11,0,1,"c.i_x1_pol_mult:"],"i_x1_pol_mult_a1:":[11,0,1,"c.i_x1_pol_mult_a1:"],"i_x1_pol_mult_a2:":[11,0,1,"c.i_x1_pol_mult_a2:"],"i_x1_pol_mult_one_e:":[9,0,1,"c.i_x1_pol_mult_one_e:"],"i_x1_pol_mult_recurs:":[11,0,1,"c.i_x1_pol_mult_recurs:"],"i_x2_new:":[11,0,1,"c.i_x2_new:"],"i_x2_pol_mult:":[11,0,1,"c.i_x2_pol_mult:"],"i_x2_pol_mult_one_e:":[9,0,1,"c.i_x2_pol_mult_one_e:"],"initialize_bitmask_to_restart_ones:":[14,0,1,"c.initialize_bitmask_to_restart_ones:"],"initialize_mo_coef_begin_iteration:":[36,0,1,"c.initialize_mo_coef_begin_iteration:"],"insert_into_ao_integrals_erf_map:":[10,0,1,"c.insert_into_ao_integrals_erf_map:"],"insert_into_ao_integrals_map:":[11,0,1,"c.insert_into_ao_integrals_map:"],"insert_into_mo_integrals_erf_map:":[39,0,1,"c.insert_into_mo_integrals_erf_map:"],"insert_into_mo_integrals_map:":[40,0,1,"c.insert_into_mo_integrals_map:"],"insertion_dsort:":[53,0,1,"c.insertion_dsort:"],"insertion_dsort_big:":[53,0,1,"c.insertion_dsort_big:"],"insertion_i2sort:":[53,0,1,"c.insertion_i2sort:"],"insertion_i2sort_big:":[53,0,1,"c.insertion_i2sort_big:"],"insertion_i8sort:":[53,0,1,"c.insertion_i8sort:"],"insertion_i8sort_big:":[53,0,1,"c.insertion_i8sort_big:"],"insertion_isort:":[53,0,1,"c.insertion_isort:"],"insertion_isort_big:":[53,0,1,"c.insertion_isort_big:"],"insertion_sort:":[53,0,1,"c.insertion_sort:"],"insertion_sort_big:":[53,0,1,"c.insertion_sort_big:"],"int_gaus_pol:":[9,0,1,"c.int_gaus_pol:"],"integrale_new:":[11,0,1,"c.integrale_new:"],"integrale_new_erf:":[10,0,1,"c.integrale_new_erf:"],"interface:&lt;str&gt;":[56,2,1,"cmdoption-arg-interface-str"],"iradix_sort:":[53,0,1,"c.iradix_sort:"],"iradix_sort_big:":[53,0,1,"c.iradix_sort_big:"],"is_a_1h1p:":[14,0,1,"c.is_a_1h1p:"],"is_a_1h2p:":[14,0,1,"c.is_a_1h2p:"],"is_a_1h:":[14,0,1,"c.is_a_1h:"],"is_a_1p:":[14,0,1,"c.is_a_1p:"],"is_a_2h1p:":[14,0,1,"c.is_a_2h1p:"],"is_a_2h:":[14,0,1,"c.is_a_2h:"],"is_a_2p:":[14,0,1,"c.is_a_2p:"],"is_a_two_holes_two_particles:":[14,0,1,"c.is_a_two_holes_two_particles:"],"is_connected_to:":[22,0,1,"c.is_connected_to:"],"is_connected_to_by_mono:":[22,0,1,"c.is_connected_to_by_mono:"],"is_i_in_virtual:":[14,0,1,"c.is_i_in_virtual:"],"is_in_wavefunction:":[22,0,1,"c.is_in_wavefunction:"],"is_spin_flip_possible:":[22,0,1,"c.is_spin_flip_possible:"],"is_the_hole_in_det:":[14,0,1,"c.is_the_hole_in_det:"],"is_the_particl_in_det:":[14,0,1,"c.is_the_particl_in_det:"],"iset_order:":[53,0,1,"c.iset_order:"],"iset_order_big:":[53,0,1,"c.iset_order_big:"],"isort:":[53,0,1,"c.isort:"],"knowles_function:":[13,0,1,"c.knowles_function:"],"lapack_diag:":[53,0,1,"c.lapack_diag:"],"lapack_diagd:":[53,0,1,"c.lapack_diagd:"],"list_to_bitstring:":[14,0,1,"c.list_to_bitstring:"],"load_ao_integrals:":[11,0,1,"c.load_ao_integrals:"],"load_ao_integrals_erf:":[10,0,1,"c.load_ao_integrals_erf:"],"load_mo_integrals:":[40,0,1,"c.load_mo_integrals:"],"load_mo_integrals_erf:":[39,0,1,"c.load_mo_integrals_erf:"],"logfact:":[53,0,1,"c.logfact:"],"lowercase:":[53,0,1,"c.lowercase:"],"make_s2_eigenfunction:":[22,0,1,"c.make_s2_eigenfunction:"],"make_selection_buffer_s2:":[15,0,1,"c.make_selection_buffer_s2:"],"map_load_from_disk:":[53,0,1,"c.map_load_from_disk:"],"map_save_to_disk:":[53,0,1,"c.map_save_to_disk:"],"memory_of_double:":[53,0,1,"c.memory_of_double:"],"memory_of_int:":[53,0,1,"c.memory_of_int:"],"merge_selection_buffers:":[15,0,1,"c.merge_selection_buffers:"],"mix_mo_jk:":[36,0,1,"c.mix_mo_jk:"],"mo_as_eigvectors_of_mo_matrix:":[36,0,1,"c.mo_as_eigvectors_of_mo_matrix:"],"mo_as_svd_vectors_of_mo_matrix:":[36,0,1,"c.mo_as_svd_vectors_of_mo_matrix:"],"mo_as_svd_vectors_of_mo_matrix_eig:":[36,0,1,"c.mo_as_svd_vectors_of_mo_matrix_eig:"],"mo_to_ao:":[38,0,1,"c.mo_to_ao:"],"mo_to_ao_no_overlap:":[38,0,1,"c.mo_to_ao_no_overlap:"],"mo_two_e_integral:":[40,0,1,"c.mo_two_e_integral:"],"mo_two_e_integral_erf:":[39,0,1,"c.mo_two_e_integral_erf:"],"mo_two_e_integrals_erf_index:":[39,0,1,"c.mo_two_e_integrals_erf_index:"],"mo_two_e_integrals_index:":[40,0,1,"c.mo_two_e_integrals_index:"],"modify_bitmasks_for_hole:":[14,0,1,"c.modify_bitmasks_for_hole:"],"modify_bitmasks_for_hole_in_out:":[14,0,1,"c.modify_bitmasks_for_hole_in_out:"],"modify_bitmasks_for_particl:":[14,0,1,"c.modify_bitmasks_for_particl:"],"mono_excitation_wee:":[22,0,1,"c.mono_excitation_wee:"],"mpi_print:":[41,0,1,"c.mpi_print:"],"multiply_poly:":[53,0,1,"c.multiply_poly:"],"n_pt_sup:":[11,0,1,"c.n_pt_sup:"],"nai_pol_mult:":[9,0,1,"c.nai_pol_mult:"],"nai_pol_mult_erf:":[9,0,1,"c.nai_pol_mult_erf:"],"nai_pol_mult_erf_ao:":[9,0,1,"c.nai_pol_mult_erf_ao:"],"new_parallel_job:":[54,0,1,"c.new_parallel_job:"],"new_zmq_pair_socket:":[54,0,1,"c.new_zmq_pair_socket:"],"new_zmq_pull_socket:":[54,0,1,"c.new_zmq_pull_socket:"],"new_zmq_push_socket:":[54,0,1,"c.new_zmq_push_socket:"],"new_zmq_sub_socket:":[54,0,1,"c.new_zmq_sub_socket:"],"new_zmq_to_qp_run_socket:":[54,0,1,"c.new_zmq_to_qp_run_socket:"],"normalize:":[53,0,1,"c.normalize:"],"number_of_holes:":[14,0,1,"c.number_of_holes:"],"number_of_holes_verbose:":[14,0,1,"c.number_of_holes_verbose:"],"number_of_particles:":[14,0,1,"c.number_of_particles:"],"number_of_particles_verbose:":[14,0,1,"c.number_of_particles_verbose:"],"occ_pattern_of_det:":[22,0,1,"c.occ_pattern_of_det:"],"occ_pattern_search_key:":[22,0,1,"c.occ_pattern_search_key:"],"occ_pattern_to_dets:":[22,0,1,"c.occ_pattern_to_dets:"],"occ_pattern_to_dets_size:":[22,0,1,"c.occ_pattern_to_dets_size:"],"ortho_canonical:":[53,0,1,"c.ortho_canonical:"],"ortho_lowdin:":[53,0,1,"c.ortho_lowdin:"],"ortho_qr:":[53,0,1,"c.ortho_qr:"],"ortho_qr_unblocked:":[53,0,1,"c.ortho_qr_unblocked:"],"orthonormalize_mos:":[38,0,1,"c.orthonormalize_mos:"],"overlap_bourrin_deriv_x:":[9,0,1,"c.overlap_bourrin_deriv_x:"],"overlap_bourrin_dipole:":[9,0,1,"c.overlap_bourrin_dipole:"],"overlap_bourrin_spread:":[9,0,1,"c.overlap_bourrin_spread:"],"overlap_bourrin_x:":[9,0,1,"c.overlap_bourrin_x:"],"overlap_gaussian_x:":[53,0,1,"c.overlap_gaussian_x:"],"overlap_gaussian_xyz:":[53,0,1,"c.overlap_gaussian_xyz:"],"overlap_x_abs:":[53,0,1,"c.overlap_x_abs:"],"past_d1:":[15,0,1,"c.past_d1:"],"past_d2:":[15,0,1,"c.past_d2:"],"perturb_buffer_by_mono_dummy:":[43,0,1,"c.perturb_buffer_by_mono_dummy:"],"perturb_buffer_by_mono_epstein_nesbet:":[43,0,1,"c.perturb_buffer_by_mono_epstein_nesbet:"],"perturb_buffer_by_mono_epstein_nesbet_2x2:":[43,0,1,"c.perturb_buffer_by_mono_epstein_nesbet_2x2:"],"perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag:":[43,0,1,"c.perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag:"],"perturb_buffer_by_mono_moller_plesset:":[43,0,1,"c.perturb_buffer_by_mono_moller_plesset:"],"perturb_buffer_by_mono_qdpt:":[43,0,1,"c.perturb_buffer_by_mono_qdpt:"],"perturb_buffer_dummy:":[43,0,1,"c.perturb_buffer_dummy:"],"perturb_buffer_epstein_nesbet:":[43,0,1,"c.perturb_buffer_epstein_nesbet:"],"perturb_buffer_epstein_nesbet_2x2:":[43,0,1,"c.perturb_buffer_epstein_nesbet_2x2:"],"perturb_buffer_epstein_nesbet_2x2_no_ci_diag:":[43,0,1,"c.perturb_buffer_epstein_nesbet_2x2_no_ci_diag:"],"perturb_buffer_moller_plesset:":[43,0,1,"c.perturb_buffer_moller_plesset:"],"perturb_buffer_qdpt:":[43,0,1,"c.perturb_buffer_qdpt:"],"primitive_value:":[8,0,1,"c.primitive_value:"],"print_det:":[14,0,1,"c.print_det:"],"print_extrapolated_energy:":[33,0,1,"c.print_extrapolated_energy:"],"print_generators_bitmasks_holes:":[14,0,1,"c.print_generators_bitmasks_holes:"],"print_generators_bitmasks_holes_for_one_generator:":[14,0,1,"c.print_generators_bitmasks_holes_for_one_generator:"],"print_generators_bitmasks_particles:":[14,0,1,"c.print_generators_bitmasks_particles:"],"print_generators_bitmasks_particles_for_one_generator:":[14,0,1,"c.print_generators_bitmasks_particles_for_one_generator:"],"print_memory_usage:":[53,0,1,"c.print_memory_usage:"],"print_spindet:":[14,0,1,"c.print_spindet:"],"print_summary:":[33,0,1,"c.print_summary:"],"provide_all_mo_integrals_erf:":[39,0,1,"c.provide_all_mo_integrals_erf:"],"provide_everything:":[15,0,1,"c.provide_everything:"],"pt2_collector:":[15,0,1,"c.pt2_collector:"],"pt2_dummy:":[43,0,1,"c.pt2_dummy:"],"pt2_epstein_nesbet:":[43,0,1,"c.pt2_epstein_nesbet:"],"pt2_epstein_nesbet_2x2:":[43,0,1,"c.pt2_epstein_nesbet_2x2:"],"pt2_epstein_nesbet_2x2_no_ci_diag:":[43,0,1,"c.pt2_epstein_nesbet_2x2_no_ci_diag:"],"pt2_find_sample:":[15,0,1,"c.pt2_find_sample:"],"pt2_find_sample_lr:":[15,0,1,"c.pt2_find_sample_lr:"],"pt2_moller_plesset:":[43,0,1,"c.pt2_moller_plesset:"],"pt2_qdpt:":[43,0,1,"c.pt2_qdpt:"],"pt2_slave_inproc:":[15,0,1,"c.pt2_slave_inproc:"],"pull_pt2:":[22,0,1,"c.pull_pt2:"],"pull_pt2_results:":[15,0,1,"c.pull_pt2_results:"],"pull_selection_results:":[15,0,1,"c.pull_selection_results:"],"push_integrals:":[11,0,1,"c.push_integrals:"],"push_pt2:":[22,0,1,"c.push_pt2:"],"push_pt2_results:":[15,0,1,"c.push_pt2_results:"],"push_selection_results:":[15,0,1,"c.push_selection_results:"],"qp_stop:":[28,0,1,"c.qp_stop:"],"qrpa:":[25,0,1,"c.qrpa:"],"qrpad:":[25,0,1,"c.qrpad:"],"qrpadd:":[25,0,1,"c.qrpadd:"],"quick_dsort:":[53,0,1,"c.quick_dsort:"],"quick_i2sort:":[53,0,1,"c.quick_i2sort:"],"quick_i8sort:":[53,0,1,"c.quick_i8sort:"],"quick_isort:":[53,0,1,"c.quick_isort:"],"quick_sort:":[53,0,1,"c.quick_sort:"],"read_dets:":[22,0,1,"c.read_dets:"],"rec__quicksort:":[53,0,1,"c.rec__quicksort:"],"rec_d_quicksort:":[53,0,1,"c.rec_d_quicksort:"],"rec_i2_quicksort:":[53,0,1,"c.rec_i2_quicksort:"],"rec_i8_quicksort:":[53,0,1,"c.rec_i8_quicksort:"],"rec_i_quicksort:":[53,0,1,"c.rec_i_quicksort:"],"recentered_poly2:":[53,0,1,"c.recentered_poly2:"],"remove_duplicates_in_psi_det:":[22,0,1,"c.remove_duplicates_in_psi_det:"],"remove_duplicates_in_selection_buffer:":[15,0,1,"c.remove_duplicates_in_selection_buffer:"],"remove_small_contributions:":[43,0,1,"c.remove_small_contributions:"],"reorder_core_orb:":[36,0,1,"c.reorder_core_orb:"],"reset_zmq_addresses:":[54,0,1,"c.reset_zmq_addresses:"],"resident_memory:":[53,0,1,"c.resident_memory:"],"resize_h_apply_buffer:":[22,0,1,"c.resize_h_apply_buffer:"],"rho_ab_to_rho_oc:":[25,0,1,"c.rho_ab_to_rho_oc:"],"rho_oc_to_rho_ab:":[25,0,1,"c.rho_oc_to_rho_ab:"],"rint1:":[53,0,1,"c.rint1:"],"rint:":[53,0,1,"c.rint:"],"rint_large_n:":[53,0,1,"c.rint_large_n:"],"rint_sum:":[53,0,1,"c.rint_sum:"],"rinteg:":[53,0,1,"c.rinteg:"],"rintgauss:":[53,0,1,"c.rintgauss:"],"roothaan_hall_scf:":[47,0,1,"c.roothaan_hall_scf:"],"routine:":[52,0,1,"c.routine:"],"routine_e_conv:":[52,0,1,"c.routine_e_conv:"],"routine_example_psi_det:":[22,0,1,"c.routine_example_psi_det:"],"routine_save_one_e_dm:":[52,0,1,"c.routine_save_one_e_dm:"],"run:":[32,0,1,"c.run:"],"run_cipsi:":[15,0,1,"c.run_cipsi:"],"run_pt2_slave:":[15,0,1,"c.run_pt2_slave:"],"run_selection_slave:":[15,0,1,"c.run_selection_slave:"],"run_slave_cipsi:":[15,0,1,"c.run_slave_cipsi:"],"run_slave_main:":[15,0,1,"c.run_slave_main:"],"run_stochastic_cipsi:":[15,0,1,"c.run_stochastic_cipsi:"],"s2_u_0:":[22,0,1,"c.s2_u_0:"],"s2_u_0_nstates:":[22,0,1,"c.s2_u_0_nstates:"],"sabpartial:":[53,0,1,"c.sabpartial:"],"save_energy:":[29,0,1,"c.save_energy:"],"save_erf_two_e_integrals_ao:":[10,0,1,"c.save_erf_two_e_integrals_ao:"],"save_erf_two_e_integrals_mo:":[39,0,1,"c.save_erf_two_e_integrals_mo:"],"save_erf_two_e_ints_ao_into_ints_ao:":[10,0,1,"c.save_erf_two_e_ints_ao_into_ints_ao:"],"save_erf_two_e_ints_mo_into_ints_mo:":[39,0,1,"c.save_erf_two_e_ints_mo_into_ints_mo:"],"save_iterations:":[33,0,1,"c.save_iterations:"],"save_mos:":[36,0,1,"c.save_mos:"],"save_mos_truncated:":[36,0,1,"c.save_mos_truncated:"],"save_natural_mos:":[22,0,1,"c.save_natural_mos:"],"save_ref_determinant:":[22,0,1,"c.save_ref_determinant:"],"save_wavefunction:":[22,0,1,"c.save_wavefunction:"],"save_wavefunction_general:":[22,0,1,"c.save_wavefunction_general:"],"save_wavefunction_specified:":[22,0,1,"c.save_wavefunction_specified:"],"save_wavefunction_truncated:":[22,0,1,"c.save_wavefunction_truncated:"],"save_wavefunction_unsorted:":[22,0,1,"c.save_wavefunction_unsorted:"],"select_connected:":[15,0,1,"c.select_connected:"],"select_singles_and_doubles:":[15,0,1,"c.select_singles_and_doubles:"],"selection_collector:":[15,0,1,"c.selection_collector:"],"selection_slave_inproc:":[15,0,1,"c.selection_slave_inproc:"],"set_bit_to_integer:":[14,0,1,"c.set_bit_to_integer:"],"set_bitmask_hole_as_input:":[14,0,1,"c.set_bitmask_hole_as_input:"],"set_bitmask_particl_as_input:":[14,0,1,"c.set_bitmask_particl_as_input:"],"set_natural_mos:":[22,0,1,"c.set_natural_mos:"],"set_order:":[53,0,1,"c.set_order:"],"set_order_big:":[53,0,1,"c.set_order_big:"],"size:&lt;str&gt;":[56,2,1,"cmdoption-arg-size-str"],"sort:":[53,0,1,"c.sort:"],"sort_dets_ab:":[22,0,1,"c.sort_dets_ab:"],"sort_dets_ab_v:":[22,0,1,"c.sort_dets_ab_v:"],"sort_dets_ba_v:":[22,0,1,"c.sort_dets_ba_v:"],"sort_dets_by_det_search_key:":[22,0,1,"c.sort_dets_by_det_search_key:"],"sort_selection_buffer:":[15,0,1,"c.sort_selection_buffer:"],"sorted_dnumber:":[53,0,1,"c.sorted_dnumber:"],"sorted_i2number:":[53,0,1,"c.sorted_i2number:"],"sorted_i8number:":[53,0,1,"c.sorted_i8number:"],"sorted_inumber:":[53,0,1,"c.sorted_inumber:"],"sorted_number:":[53,0,1,"c.sorted_number:"],"spin_det_search_key:":[22,0,1,"c.spin_det_search_key:"],"splash_pq:":[15,0,1,"c.splash_pq:"],"spot_isinwf:":[15,0,1,"c.spot_isinwf:"],"step_function_becke:":[13,0,1,"c.step_function_becke:"],"svd:":[53,0,1,"c.svd:"],"switch_qp_run_to_master:":[54,0,1,"c.switch_qp_run_to_master:"],"tamiser:":[22,0,1,"c.tamiser:"],"task_done_to_taskserver:":[54,0,1,"c.task_done_to_taskserver:"],"tasks_done_to_taskserver:":[54,0,1,"c.tasks_done_to_taskserver:"],"testteethbuilding:":[15,0,1,"c.testteethbuilding:"],"total_memory:":[53,0,1,"c.total_memory:"],"transpose:":[53,0,1,"c.transpose:"],"two_e_integrals_index:":[11,0,1,"c.two_e_integrals_index:"],"two_e_integrals_index_reverse:":[11,0,1,"c.two_e_integrals_index_reverse:"],"type:&lt;str&gt;":[56,2,1,"cmdoption-arg-type-str"],"u_0_h_u_0:":[18,0,1,"c.u_0_h_u_0:"],"u_0_h_u_0_two_e:":[18,0,1,"c.u_0_h_u_0_two_e:"],"u_0_s2_u_0:":[22,0,1,"c.u_0_s2_u_0:"],"u_dot_u:":[53,0,1,"c.u_dot_u:"],"u_dot_v:":[53,0,1,"c.u_dot_v:"],"v_e_n:":[9,0,1,"c.v_e_n:"],"v_grad_rho_oc_to_v_grad_rho_ab:":[25,0,1,"c.v_grad_rho_oc_to_v_grad_rho_ab:"],"v_phi:":[9,0,1,"c.v_phi:"],"v_r:":[9,0,1,"c.v_r:"],"v_rho_ab_to_v_rho_oc:":[25,0,1,"c.v_rho_ab_to_v_rho_oc:"],"v_rho_oc_to_v_rho_ab:":[25,0,1,"c.v_rho_oc_to_v_rho_ab:"],"v_theta:":[9,0,1,"c.v_theta:"],"vcorrlr:":[25,0,1,"c.vcorrlr:"],"wait_for_next_state:":[54,0,1,"c.wait_for_next_state:"],"wait_for_state:":[54,0,1,"c.wait_for_state:"],"wait_for_states:":[54,0,1,"c.wait_for_states:"],"wall_time:":[53,0,1,"c.wall_time:"],"wallis:":[9,0,1,"c.wallis:"],"wf_of_psi_bilinear_matrix:":[22,0,1,"c.wf_of_psi_bilinear_matrix:"],"write_ao_basis:":[52,0,1,"c.write_ao_basis:"],"write_bool:":[28,0,1,"c.write_bool:"],"write_double:":[28,0,1,"c.write_double:"],"write_geometry:":[52,0,1,"c.write_geometry:"],"write_git_log:":[53,0,1,"c.write_git_log:"],"write_int:":[28,0,1,"c.write_int:"],"write_intro_gamess:":[52,0,1,"c.write_intro_gamess:"],"write_mo_basis:":[52,0,1,"c.write_mo_basis:"],"write_spindeterminants:":[22,0,1,"c.write_spindeterminants:"],"write_time:":[28,0,1,"c.write_time:"],"zmq_abort:":[54,0,1,"c.zmq_abort:"],"zmq_delete_task:":[54,0,1,"c.zmq_delete_task:"],"zmq_delete_tasks:":[54,0,1,"c.zmq_delete_tasks:"],"zmq_delete_tasks_async_recv:":[54,0,1,"c.zmq_delete_tasks_async_recv:"],"zmq_delete_tasks_async_send:":[54,0,1,"c.zmq_delete_tasks_async_send:"],"zmq_get8_dvector:":[54,0,1,"c.zmq_get8_dvector:"],"zmq_get8_ivector:":[54,0,1,"c.zmq_get8_ivector:"],"zmq_get_dmatrix:":[54,0,1,"c.zmq_get_dmatrix:"],"zmq_get_dvector:":[54,0,1,"c.zmq_get_dvector:"],"zmq_get_i8matrix:":[54,0,1,"c.zmq_get_i8matrix:"],"zmq_get_imatrix:":[54,0,1,"c.zmq_get_imatrix:"],"zmq_get_int:":[54,0,1,"c.zmq_get_int:"],"zmq_get_int_nompi:":[54,0,1,"c.zmq_get_int_nompi:"],"zmq_get_ivector:":[54,0,1,"c.zmq_get_ivector:"],"zmq_get_n_det:":[22,0,1,"c.zmq_get_n_det:"],"zmq_get_n_det_alpha_unique:":[22,0,1,"c.zmq_get_n_det_alpha_unique:"],"zmq_get_n_det_beta_unique:":[22,0,1,"c.zmq_get_n_det_beta_unique:"],"zmq_get_n_det_generators:":[50,0,1,"c.zmq_get_n_det_generators:"],"zmq_get_n_det_selectors:":[50,0,1,"c.zmq_get_n_det_selectors:"],"zmq_get_n_states:":[22,0,1,"c.zmq_get_n_states:"],"zmq_get_n_states_diag:":[18,0,1,"c.zmq_get_n_states_diag:"],"zmq_get_psi:":[22,0,1,"c.zmq_get_psi:"],"zmq_get_psi_bilinear:":[22,0,1,"c.zmq_get_psi_bilinear:"],"zmq_get_psi_bilinear_matrix_columns:":[22,0,1,"c.zmq_get_psi_bilinear_matrix_columns:"],"zmq_get_psi_bilinear_matrix_order:":[22,0,1,"c.zmq_get_psi_bilinear_matrix_order:"],"zmq_get_psi_bilinear_matrix_rows:":[22,0,1,"c.zmq_get_psi_bilinear_matrix_rows:"],"zmq_get_psi_bilinear_matrix_values:":[22,0,1,"c.zmq_get_psi_bilinear_matrix_values:"],"zmq_get_psi_coef:":[22,0,1,"c.zmq_get_psi_coef:"],"zmq_get_psi_det:":[22,0,1,"c.zmq_get_psi_det:"],"zmq_get_psi_det_alpha_unique:":[22,0,1,"c.zmq_get_psi_det_alpha_unique:"],"zmq_get_psi_det_beta_unique:":[22,0,1,"c.zmq_get_psi_det_beta_unique:"],"zmq_get_psi_det_size:":[22,0,1,"c.zmq_get_psi_det_size:"],"zmq_get_psi_notouch:":[22,0,1,"c.zmq_get_psi_notouch:"],"zmq_port:":[54,0,1,"c.zmq_port:"],"zmq_pt2:":[15,0,1,"c.zmq_pt2:"],"zmq_put8_dvector:":[54,0,1,"c.zmq_put8_dvector:"],"zmq_put8_ivector:":[54,0,1,"c.zmq_put8_ivector:"],"zmq_put_dmatrix:":[54,0,1,"c.zmq_put_dmatrix:"],"zmq_put_dvector:":[54,0,1,"c.zmq_put_dvector:"],"zmq_put_i8matrix:":[54,0,1,"c.zmq_put_i8matrix:"],"zmq_put_imatrix:":[54,0,1,"c.zmq_put_imatrix:"],"zmq_put_int:":[54,0,1,"c.zmq_put_int:"],"zmq_put_ivector:":[54,0,1,"c.zmq_put_ivector:"],"zmq_put_n_det:":[22,0,1,"c.zmq_put_n_det:"],"zmq_put_n_det_alpha_unique:":[22,0,1,"c.zmq_put_n_det_alpha_unique:"],"zmq_put_n_det_beta_unique:":[22,0,1,"c.zmq_put_n_det_beta_unique:"],"zmq_put_n_det_generators:":[50,0,1,"c.zmq_put_n_det_generators:"],"zmq_put_n_det_selectors:":[50,0,1,"c.zmq_put_n_det_selectors:"],"zmq_put_n_states:":[22,0,1,"c.zmq_put_n_states:"],"zmq_put_n_states_diag:":[18,0,1,"c.zmq_put_n_states_diag:"],"zmq_put_psi:":[22,0,1,"c.zmq_put_psi:"],"zmq_put_psi_bilinear:":[22,0,1,"c.zmq_put_psi_bilinear:"],"zmq_put_psi_bilinear_matrix_columns:":[22,0,1,"c.zmq_put_psi_bilinear_matrix_columns:"],"zmq_put_psi_bilinear_matrix_order:":[22,0,1,"c.zmq_put_psi_bilinear_matrix_order:"],"zmq_put_psi_bilinear_matrix_rows:":[22,0,1,"c.zmq_put_psi_bilinear_matrix_rows:"],"zmq_put_psi_bilinear_matrix_values:":[22,0,1,"c.zmq_put_psi_bilinear_matrix_values:"],"zmq_put_psi_coef:":[22,0,1,"c.zmq_put_psi_coef:"],"zmq_put_psi_det:":[22,0,1,"c.zmq_put_psi_det:"],"zmq_put_psi_det_alpha_unique:":[22,0,1,"c.zmq_put_psi_det_alpha_unique:"],"zmq_put_psi_det_beta_unique:":[22,0,1,"c.zmq_put_psi_det_beta_unique:"],"zmq_put_psi_det_size:":[22,0,1,"c.zmq_put_psi_det_size:"],"zmq_selection:":[15,0,1,"c.zmq_selection:"],"zmq_set_running:":[54,0,1,"c.zmq_set_running:"],abs_psi_coef_max:[22,1,1,"c.abs_psi_coef_max"],abs_psi_coef_min:[22,1,1,"c.abs_psi_coef_min"],act_bitmask:[14,1,1,"c.act_bitmask"],alpha_knowles:[13,1,1,"c.alpha_knowles"],angular_quadrature_points:[13,1,1,"c.angular_quadrature_points"],ao_cart_to_sphe_coef:[9,1,1,"c.ao_cart_to_sphe_coef"],ao_cart_to_sphe_inv:[9,1,1,"c.ao_cart_to_sphe_inv"],ao_cart_to_sphe_num:[9,1,1,"c.ao_cart_to_sphe_num"],ao_cart_to_sphe_overlap:[9,1,1,"c.ao_cart_to_sphe_overlap"],ao_coef_normalization_factor:[8,1,1,"c.ao_coef_normalization_factor"],ao_coef_normalization_libint_factor:[8,1,1,"c.ao_coef_normalization_libint_factor"],ao_coef_normalized:[8,1,1,"c.ao_coef_normalized"],ao_coef_normalized_ordered:[8,1,1,"c.ao_coef_normalized_ordered"],ao_coef_normalized_ordered_transp:[8,1,1,"c.ao_coef_normalized_ordered_transp"],ao_coef_normalized_ordered_transp_per_nucl:[8,1,1,"c.ao_coef_normalized_ordered_transp_per_nucl"],ao_deriv2_x:[9,1,1,"c.ao_deriv2_x"],ao_deriv2_y:[9,1,1,"c.ao_deriv2_y"],ao_deriv2_z:[9,1,1,"c.ao_deriv2_z"],ao_deriv_1_x:[9,1,1,"c.ao_deriv_1_x"],ao_deriv_1_y:[9,1,1,"c.ao_deriv_1_y"],ao_deriv_1_z:[9,1,1,"c.ao_deriv_1_z"],ao_dipole_x:[9,1,1,"c.ao_dipole_x"],ao_dipole_y:[9,1,1,"c.ao_dipole_y"],ao_dipole_z:[9,1,1,"c.ao_dipole_z"],ao_effective_one_e_potential:[25,1,1,"c.ao_effective_one_e_potential"],ao_effective_one_e_potential_without_kin:[25,1,1,"c.ao_effective_one_e_potential_without_kin"],ao_expo_ordered:[8,1,1,"c.ao_expo_ordered"],ao_expo_ordered_transp:[8,1,1,"c.ao_expo_ordered_transp"],ao_expo_ordered_transp_per_nucl:[8,1,1,"c.ao_expo_ordered_transp_per_nucl"],ao_integrals_cache:[11,1,1,"c.ao_integrals_cache"],ao_integrals_cache_max:[11,1,1,"c.ao_integrals_cache_max"],ao_integrals_cache_min:[11,1,1,"c.ao_integrals_cache_min"],ao_integrals_erf_cache:[10,1,1,"c.ao_integrals_erf_cache"],ao_integrals_erf_cache_max:[10,1,1,"c.ao_integrals_erf_cache_max"],ao_integrals_erf_cache_min:[10,1,1,"c.ao_integrals_erf_cache_min"],ao_integrals_erf_map:[10,1,1,"c.ao_integrals_erf_map"],ao_integrals_map:[11,1,1,"c.ao_integrals_map"],ao_integrals_n_e:[9,1,1,"c.ao_integrals_n_e"],ao_integrals_n_e_per_atom:[9,1,1,"c.ao_integrals_n_e_per_atom"],ao_kinetic_integrals:[9,1,1,"c.ao_kinetic_integrals"],ao_l:[8,1,1,"c.ao_l"],ao_l_char:[8,1,1,"c.ao_l_char"],ao_l_char_space:[8,1,1,"c.ao_l_char_space"],ao_l_max:[8,1,1,"c.ao_l_max"],ao_one_e_integrals:[9,1,1,"c.ao_one_e_integrals"],ao_one_e_integrals_diag:[9,1,1,"c.ao_one_e_integrals_diag"],ao_ortho_canonical_coef:[9,1,1,"c.ao_ortho_canonical_coef"],ao_ortho_canonical_coef_inv:[9,1,1,"c.ao_ortho_canonical_coef_inv"],ao_ortho_canonical_nucl_elec_integrals:[37,1,1,"c.ao_ortho_canonical_nucl_elec_integrals"],ao_ortho_canonical_num:[9,1,1,"c.ao_ortho_canonical_num"],ao_ortho_canonical_overlap:[9,1,1,"c.ao_ortho_canonical_overlap"],ao_ortho_lowdin_coef:[37,1,1,"c.ao_ortho_lowdin_coef"],ao_ortho_lowdin_nucl_elec_integrals:[37,1,1,"c.ao_ortho_lowdin_nucl_elec_integrals"],ao_ortho_lowdin_overlap:[37,1,1,"c.ao_ortho_lowdin_overlap"],ao_overlap:[9,1,1,"c.ao_overlap"],ao_overlap_abs:[9,1,1,"c.ao_overlap_abs"],ao_overlap_x:[9,1,1,"c.ao_overlap_x"],ao_overlap_y:[9,1,1,"c.ao_overlap_y"],ao_overlap_z:[9,1,1,"c.ao_overlap_z"],ao_potential_alpha_xc:[35,1,1,"c.ao_potential_alpha_xc"],ao_potential_beta_xc:[35,1,1,"c.ao_potential_beta_xc"],ao_power_ordered_transp_per_nucl:[8,1,1,"c.ao_power_ordered_transp_per_nucl"],ao_prim_num_max:[8,1,1,"c.ao_prim_num_max"],ao_pseudo_integrals:[9,1,1,"c.ao_pseudo_integrals"],ao_pseudo_integrals_local:[9,1,1,"c.ao_pseudo_integrals_local"],ao_pseudo_integrals_non_local:[9,1,1,"c.ao_pseudo_integrals_non_local"],ao_spread_x:[9,1,1,"c.ao_spread_x"],ao_spread_y:[9,1,1,"c.ao_spread_y"],ao_spread_z:[9,1,1,"c.ao_spread_z"],ao_two_e_integral_alpha:[32,1,1,"c.ao_two_e_integral_alpha"],ao_two_e_integral_beta:[32,1,1,"c.ao_two_e_integral_beta"],ao_two_e_integral_erf_schwartz:[10,1,1,"c.ao_two_e_integral_erf_schwartz"],ao_two_e_integral_schwartz:[11,1,1,"c.ao_two_e_integral_schwartz"],ao_two_e_integrals_erf_in_map:[10,1,1,"c.ao_two_e_integrals_erf_in_map"],ao_two_e_integrals_in_map:[11,1,1,"c.ao_two_e_integrals_in_map"],aos_dsr_vc_alpha_pbe_w:[25,1,1,"c.aos_dsr_vc_alpha_pbe_w"],aos_dsr_vc_beta_pbe_w:[25,1,1,"c.aos_dsr_vc_beta_pbe_w"],aos_dsr_vx_alpha_pbe_w:[25,1,1,"c.aos_dsr_vx_alpha_pbe_w"],aos_dsr_vx_beta_pbe_w:[25,1,1,"c.aos_dsr_vx_beta_pbe_w"],aos_dvc_alpha_pbe_w:[25,1,1,"c.aos_dvc_alpha_pbe_w"],aos_dvc_beta_pbe_w:[25,1,1,"c.aos_dvc_beta_pbe_w"],aos_dvx_alpha_pbe_w:[25,1,1,"c.aos_dvx_alpha_pbe_w"],aos_dvx_beta_pbe_w:[25,1,1,"c.aos_dvx_beta_pbe_w"],aos_grad_in_r_array:[24,1,1,"c.aos_grad_in_r_array"],aos_grad_in_r_array_transp:[24,1,1,"c.aos_grad_in_r_array_transp"],aos_grad_in_r_array_transp_xyz:[24,1,1,"c.aos_grad_in_r_array_transp_xyz"],aos_in_r_array:[24,1,1,"c.aos_in_r_array"],aos_in_r_array_transp:[24,1,1,"c.aos_in_r_array_transp"],aos_lapl_in_r_array:[24,1,1,"c.aos_lapl_in_r_array"],aos_lapl_in_r_array_transp:[24,1,1,"c.aos_lapl_in_r_array_transp"],aos_sr_vc_alpha_lda_w:[25,1,1,"c.aos_sr_vc_alpha_lda_w"],aos_sr_vc_alpha_pbe_w:[25,1,1,"c.aos_sr_vc_alpha_pbe_w"],aos_sr_vc_beta_lda_w:[25,1,1,"c.aos_sr_vc_beta_lda_w"],aos_sr_vc_beta_pbe_w:[25,1,1,"c.aos_sr_vc_beta_pbe_w"],aos_sr_vx_alpha_lda_w:[25,1,1,"c.aos_sr_vx_alpha_lda_w"],aos_sr_vx_alpha_pbe_w:[25,1,1,"c.aos_sr_vx_alpha_pbe_w"],aos_sr_vx_beta_lda_w:[25,1,1,"c.aos_sr_vx_beta_lda_w"],aos_sr_vx_beta_pbe_w:[25,1,1,"c.aos_sr_vx_beta_pbe_w"],aos_vc_alpha_lda_w:[25,1,1,"c.aos_vc_alpha_lda_w"],aos_vc_alpha_pbe_w:[25,1,1,"c.aos_vc_alpha_pbe_w"],aos_vc_beta_lda_w:[25,1,1,"c.aos_vc_beta_lda_w"],aos_vc_beta_pbe_w:[25,1,1,"c.aos_vc_beta_pbe_w"],aos_vx_alpha_lda_w:[25,1,1,"c.aos_vx_alpha_lda_w"],aos_vx_alpha_pbe_w:[25,1,1,"c.aos_vx_alpha_pbe_w"],aos_vx_beta_lda_w:[25,1,1,"c.aos_vx_beta_lda_w"],aos_vx_beta_pbe_w:[25,1,1,"c.aos_vx_beta_pbe_w"],barycentric_electronic_energy:[22,1,1,"c.barycentric_electronic_energy"],big_array_coulomb_integrals:[40,1,1,"c.big_array_coulomb_integrals"],big_array_exchange_integrals:[40,1,1,"c.big_array_exchange_integrals"],binom:[53,1,1,"c.binom"],binom_int:[53,1,1,"c.binom_int"],binom_int_transp:[53,1,1,"c.binom_int_transp"],binom_transp:[53,1,1,"c.binom_transp"],c0_weight:[22,1,1,"c.c0_weight"],cart_to_sphe_0:[8,1,1,"c.cart_to_sphe_0"],cart_to_sphe_1:[8,1,1,"c.cart_to_sphe_1"],cart_to_sphe_2:[8,1,1,"c.cart_to_sphe_2"],cart_to_sphe_3:[8,1,1,"c.cart_to_sphe_3"],cart_to_sphe_4:[8,1,1,"c.cart_to_sphe_4"],cart_to_sphe_5:[8,1,1,"c.cart_to_sphe_5"],cart_to_sphe_6:[8,1,1,"c.cart_to_sphe_6"],cart_to_sphe_7:[8,1,1,"c.cart_to_sphe_7"],cart_to_sphe_8:[8,1,1,"c.cart_to_sphe_8"],cart_to_sphe_9:[8,1,1,"c.cart_to_sphe_9"],cas_bitmask:[14,1,1,"c.cas_bitmask"],center_of_mass:[42,1,1,"c.center_of_mass"],ci_eigenvectors:[18,1,1,"c.ci_eigenvectors"],ci_electronic_energy:[18,1,1,"c.ci_electronic_energy"],ci_energy:[18,1,1,"c.ci_energy"],ci_s2:[18,1,1,"c.ci_s2"],closed_shell_ref_bitmask:[14,1,1,"c.closed_shell_ref_bitmask"],coef_hf_selector:[50,1,1,"c.coef_hf_selector"],core_bitmask:[14,1,1,"c.core_bitmask"],core_energy:[40,1,1,"c.core_energy"],core_energy_erf:[39,1,1,"c.core_energy_erf"],core_fock_operator:[40,1,1,"c.core_fock_operator"],core_fock_operator_erf:[39,1,1,"c.core_fock_operator_erf"],core_inact_act_bitmask_4:[14,1,1,"c.core_inact_act_bitmask_4"],core_inact_virt_bitmask:[14,1,1,"c.core_inact_virt_bitmask"],davidson_criterion:[18,1,1,"c.davidson_criterion"],degree_max_generators:[31,1,1,"c.degree_max_generators"],degree_max_integration_lebedev:[53,1,1,"c.degree_max_integration_lebedev"],del_bitmask:[14,1,1,"c.del_bitmask"],delta_e_per_selector:[50,1,1,"c.delta_e_per_selector"],det_alpha_norm:[22,1,1,"c.det_alpha_norm"],det_beta_norm:[22,1,1,"c.det_beta_norm"],det_to_occ_pattern:[22,1,1,"c.det_to_occ_pattern"],dft_type:[23,1,1,"c.dft_type"],diag_algorithm:[22,1,1,"c.diag_algorithm"],diagonal_h_matrix_on_psi_det:[22,1,1,"c.diagonal_h_matrix_on_psi_det"],dim_list_act_orb:[14,1,1,"c.dim_list_act_orb"],dim_list_core_orb:[14,1,1,"c.dim_list_core_orb"],dim_list_del_orb:[14,1,1,"c.dim_list_del_orb"],dim_list_inact_orb:[14,1,1,"c.dim_list_inact_orb"],dim_list_virt_orb:[14,1,1,"c.dim_list_virt_orb"],do_ddci:[29,1,1,"c.do_ddci"],do_only_1h1p:[29,1,1,"c.do_only_1h1p"],double_exc_bitmask:[22,1,1,"c.double_exc_bitmask"],double_index_selectors:[50,1,1,"c.double_index_selectors"],dr_radial_integral:[13,1,1,"c.dr_radial_integral"],dressed_column_idx:[18,1,1,"c.dressed_column_idx"],dressing_column_h:[20,1,1,"c.dressing_column_h"],dressing_column_s:[20,1,1,"c.dressing_column_s"],e_corr_double_only:[50,1,1,"c.e_corr_double_only"],e_corr_per_selectors:[50,1,1,"c.e_corr_per_selectors"],e_corr_second_order:[50,1,1,"c.e_corr_second_order"],e_correlation_dft:[35,1,1,"c.e_correlation_dft"],e_exchange_dft:[35,1,1,"c.e_exchange_dft"],effective_one_e_potential:[25,1,1,"c.effective_one_e_potential"],effective_one_e_potential_without_kin:[25,1,1,"c.effective_one_e_potential_without_kin"],eigenvalues_fock_matrix_ao:[47,1,1,"c.eigenvalues_fock_matrix_ao"],eigenvectors_fock_matrix_ao:[47,1,1,"c.eigenvectors_fock_matrix_ao"],eigenvectors_fock_matrix_mo:[47,1,1,"c.eigenvectors_fock_matrix_mo"],elec_num:[27,1,1,"c.elec_num"],elec_num_tab:[27,1,1,"c.elec_num_tab"],element_mass:[42,1,1,"c.element_mass"],element_name:[42,1,1,"c.element_name"],energy_c:[25,1,1,"c.energy_c"],energy_c_lda:[25,1,1,"c.energy_c_lda"],energy_c_pbe:[25,1,1,"c.energy_c_pbe"],energy_sr_c_lda:[25,1,1,"c.energy_sr_c_lda"],energy_sr_c_pbe:[25,1,1,"c.energy_sr_c_pbe"],energy_sr_x_lda:[25,1,1,"c.energy_sr_x_lda"],energy_sr_x_pbe:[25,1,1,"c.energy_sr_x_pbe"],energy_x:[25,1,1,"c.energy_x"],energy_x_lda:[25,1,1,"c.energy_x_lda"],energy_x_pbe:[25,1,1,"c.energy_x_pbe"],exc_degree_per_selectors:[50,1,1,"c.exc_degree_per_selectors"],expected_s2:[22,1,1,"c.expected_s2"],extra_e_contrib_density:[32,1,1,"c.extra_e_contrib_density"],extrapolated_energy:[33,1,1,"c.extrapolated_energy"],ezfio_filename:[28,1,1,"c.ezfio_filename"],ezfio_work_dir:[28,1,1,"c.ezfio_work_dir"],fact_inv:[53,1,1,"c.fact_inv"],file_lock:[28,1,1,"c.file_lock"],final_grid_points:[13,1,1,"c.final_grid_points"],final_weight_at_r:[13,1,1,"c.final_weight_at_r"],final_weight_at_r_vector:[13,1,1,"c.final_weight_at_r_vector"],fock_matrix_alpha_no_xc_ao:[35,1,1,"c.fock_matrix_alpha_no_xc_ao"],fock_matrix_ao:[47,1,1,"c.fock_matrix_ao"],fock_matrix_ao_alpha:[32,1,1,"c.fock_matrix_ao_alpha"],fock_matrix_ao_beta:[32,1,1,"c.fock_matrix_ao_beta"],fock_matrix_beta_no_xc_ao:[35,1,1,"c.fock_matrix_beta_no_xc_ao"],fock_matrix_diag_mo:[47,1,1,"c.fock_matrix_diag_mo"],fock_matrix_energy:[35,1,1,"c.fock_matrix_energy"],fock_matrix_mo:[47,1,1,"c.fock_matrix_mo"],fock_matrix_mo_alpha:[47,1,1,"c.fock_matrix_mo_alpha"],fock_matrix_mo_beta:[47,1,1,"c.fock_matrix_mo_beta"],fock_operator_closed_shell_ref_bitmask:[22,1,1,"c.fock_operator_closed_shell_ref_bitmask"],fock_wee_closed_shell:[22,1,1,"c.fock_wee_closed_shell"],fps_spf_matrix_ao:[47,1,1,"c.fps_spf_matrix_ao"],fps_spf_matrix_mo:[47,1,1,"c.fps_spf_matrix_mo"],full_ijkl_bitmask:[14,1,1,"c.full_ijkl_bitmask"],full_ijkl_bitmask_4:[14,1,1,"c.full_ijkl_bitmask_4"],gauleg_t2:[11,1,1,"c.gauleg_t2"],gauleg_w:[11,1,1,"c.gauleg_w"],generators_bitmask:[14,1,1,"c.generators_bitmask"],generators_bitmask_restart:[14,1,1,"c.generators_bitmask_restart"],grad_aos_dsr_vc_alpha_pbe_w:[25,1,1,"c.grad_aos_dsr_vc_alpha_pbe_w"],grad_aos_dsr_vc_beta_pbe_w:[25,1,1,"c.grad_aos_dsr_vc_beta_pbe_w"],grad_aos_dsr_vx_alpha_pbe_w:[25,1,1,"c.grad_aos_dsr_vx_alpha_pbe_w"],grad_aos_dsr_vx_beta_pbe_w:[25,1,1,"c.grad_aos_dsr_vx_beta_pbe_w"],grad_aos_dvc_alpha_pbe_w:[25,1,1,"c.grad_aos_dvc_alpha_pbe_w"],grad_aos_dvc_beta_pbe_w:[25,1,1,"c.grad_aos_dvc_beta_pbe_w"],grad_aos_dvx_alpha_pbe_w:[25,1,1,"c.grad_aos_dvx_alpha_pbe_w"],grad_aos_dvx_beta_pbe_w:[25,1,1,"c.grad_aos_dvx_beta_pbe_w"],grid_points_per_atom:[13,1,1,"c.grid_points_per_atom"],grid_points_radial:[13,1,1,"c.grid_points_radial"],h0_type:[43,1,1,"c.h0_type"],h_apply_buffer_allocated:[22,1,1,"c.h_apply_buffer_allocated"],h_apply_buffer_lock:[22,1,1,"c.h_apply_buffer_lock"],h_matrix_all_dets:[22,1,1,"c.h_matrix_all_dets"],h_matrix_cas:[22,1,1,"c.h_matrix_cas"],hf_bitmask:[14,1,1,"c.hf_bitmask"],hf_energy:[32,1,1,"c.hf_energy"],hf_one_electron_energy:[32,1,1,"c.hf_one_electron_energy"],hf_two_electron_energy:[32,1,1,"c.hf_two_electron_energy"],i_bitmask_gen:[14,1,1,"c.i_bitmask_gen"],i_h_hf_per_selectors:[50,1,1,"c.i_h_hf_per_selectors"],idx_cas:[22,1,1,"c.idx_cas"],idx_non_cas:[22,1,1,"c.idx_non_cas"],inact_bitmask:[14,1,1,"c.inact_bitmask"],inact_virt_bitmask:[14,1,1,"c.inact_virt_bitmask"],index_final_points:[13,1,1,"c.index_final_points"],index_final_points_reverse:[13,1,1,"c.index_final_points_reverse"],index_holes_bitmask:[14,1,1,"c.index_holes_bitmask"],index_particl_bitmask:[14,1,1,"c.index_particl_bitmask"],inertia_tensor:[42,1,1,"c.inertia_tensor"],inertia_tensor_eigenvalues:[42,1,1,"c.inertia_tensor_eigenvalues"],inertia_tensor_eigenvectors:[42,1,1,"c.inertia_tensor_eigenvectors"],initialize_pt2_e0_denominator:[15,1,1,"c.initialize_pt2_e0_denominator"],int_erf_3_index:[39,1,1,"c.int_erf_3_index"],int_erf_3_index_exc:[39,1,1,"c.int_erf_3_index_exc"],inv_int:[53,1,1,"c.inv_int"],inv_selectors_coef_hf:[50,1,1,"c.inv_selectors_coef_hf"],inv_selectors_coef_hf_squared:[50,1,1,"c.inv_selectors_coef_hf_squared"],is_zmq_slave:[54,1,1,"c.is_zmq_slave"],ks_energy:[34,1,1,"c.ks_energy"],l_to_charater:[8,1,1,"c.l_to_charater"],list_act:[14,1,1,"c.list_act"],list_act_reverse:[14,1,1,"c.list_act_reverse"],list_core:[14,1,1,"c.list_core"],list_core_inact_act:[14,1,1,"c.list_core_inact_act"],list_core_inact_act_reverse:[14,1,1,"c.list_core_inact_act_reverse"],list_core_reverse:[14,1,1,"c.list_core_reverse"],list_del:[14,1,1,"c.list_del"],list_del_reverse:[14,1,1,"c.list_del_reverse"],list_inact:[14,1,1,"c.list_inact"],list_inact_reverse:[14,1,1,"c.list_inact_reverse"],list_virt:[14,1,1,"c.list_virt"],list_virt_reverse:[14,1,1,"c.list_virt_reverse"],m_knowles:[13,1,1,"c.m_knowles"],max_degree_exc:[22,1,1,"c.max_degree_exc"],max_exc_pert:[43,1,1,"c.max_exc_pert"],mo_coef:[36,1,1,"c.mo_coef"],mo_coef_begin_iteration:[36,1,1,"c.mo_coef_begin_iteration"],mo_coef_in_ao_ortho_basis:[36,1,1,"c.mo_coef_in_ao_ortho_basis"],mo_coef_transp:[36,1,1,"c.mo_coef_transp"],mo_dipole_x:[38,1,1,"c.mo_dipole_x"],mo_dipole_y:[38,1,1,"c.mo_dipole_y"],mo_dipole_z:[38,1,1,"c.mo_dipole_z"],mo_integrals_cache:[40,1,1,"c.mo_integrals_cache"],mo_integrals_cache_max:[40,1,1,"c.mo_integrals_cache_max"],mo_integrals_cache_max_8:[40,1,1,"c.mo_integrals_cache_max_8"],mo_integrals_cache_min:[40,1,1,"c.mo_integrals_cache_min"],mo_integrals_cache_min_8:[40,1,1,"c.mo_integrals_cache_min_8"],mo_integrals_erf_cache:[39,1,1,"c.mo_integrals_erf_cache"],mo_integrals_erf_cache_max:[39,1,1,"c.mo_integrals_erf_cache_max"],mo_integrals_erf_cache_min:[39,1,1,"c.mo_integrals_erf_cache_min"],mo_integrals_erf_map:[39,1,1,"c.mo_integrals_erf_map"],mo_integrals_map:[40,1,1,"c.mo_integrals_map"],mo_integrals_n_e:[38,1,1,"c.mo_integrals_n_e"],mo_integrals_n_e_per_atom:[38,1,1,"c.mo_integrals_n_e_per_atom"],mo_kinetic_integrals:[38,1,1,"c.mo_kinetic_integrals"],mo_label:[36,1,1,"c.mo_label"],mo_num:[36,1,1,"c.mo_num"],mo_occ:[36,1,1,"c.mo_occ"],mo_one_e_integrals:[38,1,1,"c.mo_one_e_integrals"],mo_overlap:[38,1,1,"c.mo_overlap"],mo_pseudo_integrals:[38,1,1,"c.mo_pseudo_integrals"],mo_spread_x:[38,1,1,"c.mo_spread_x"],mo_spread_y:[38,1,1,"c.mo_spread_y"],mo_spread_z:[38,1,1,"c.mo_spread_z"],mo_two_e_int_erf_jj:[39,1,1,"c.mo_two_e_int_erf_jj"],mo_two_e_int_erf_jj_anti:[39,1,1,"c.mo_two_e_int_erf_jj_anti"],mo_two_e_int_erf_jj_anti_from_ao:[39,1,1,"c.mo_two_e_int_erf_jj_anti_from_ao"],mo_two_e_int_erf_jj_exchange:[39,1,1,"c.mo_two_e_int_erf_jj_exchange"],mo_two_e_int_erf_jj_exchange_from_ao:[39,1,1,"c.mo_two_e_int_erf_jj_exchange_from_ao"],mo_two_e_int_erf_jj_from_ao:[39,1,1,"c.mo_two_e_int_erf_jj_from_ao"],mo_two_e_integral_jj_from_ao:[40,1,1,"c.mo_two_e_integral_jj_from_ao"],mo_two_e_integrals_erf_in_map:[39,1,1,"c.mo_two_e_integrals_erf_in_map"],mo_two_e_integrals_in_map:[40,1,1,"c.mo_two_e_integrals_in_map"],mo_two_e_integrals_jj:[40,1,1,"c.mo_two_e_integrals_jj"],mo_two_e_integrals_jj_anti:[40,1,1,"c.mo_two_e_integrals_jj_anti"],mo_two_e_integrals_jj_anti_from_ao:[40,1,1,"c.mo_two_e_integrals_jj_anti_from_ao"],mo_two_e_integrals_jj_exchange:[40,1,1,"c.mo_two_e_integrals_jj_exchange"],mo_two_e_integrals_jj_exchange_from_ao:[40,1,1,"c.mo_two_e_integrals_jj_exchange_from_ao"],mo_two_e_integrals_vv_anti_from_ao:[40,1,1,"c.mo_two_e_integrals_vv_anti_from_ao"],mo_two_e_integrals_vv_exchange_from_ao:[40,1,1,"c.mo_two_e_integrals_vv_exchange_from_ao"],mo_two_e_integrals_vv_from_ao:[40,1,1,"c.mo_two_e_integrals_vv_from_ao"],mos_grad_in_r_array:[24,1,1,"c.mos_grad_in_r_array"],mos_in_r_array:[24,1,1,"c.mos_in_r_array"],mos_in_r_array_transp:[24,1,1,"c.mos_in_r_array_transp"],mos_lapl_in_r_array:[24,1,1,"c.mos_lapl_in_r_array"],mpi_bit_kind:[14,1,1,"c.mpi_bit_kind"],mpi_initialized:[41,1,1,"c.mpi_initialized"],mpi_master:[41,1,1,"c.mpi_master"],mpi_rank:[41,1,1,"c.mpi_rank"],mpi_size:[41,1,1,"c.mpi_size"],mu_erf_dft:[25,1,1,"c.mu_erf_dft"],n_act_orb:[14,1,1,"c.n_act_orb"],n_aos_max:[8,1,1,"c.n_aos_max"],n_cas_bitmask:[14,1,1,"c.n_cas_bitmask"],n_core_inact_act_orb:[14,1,1,"c.n_core_inact_act_orb"],n_core_inact_orb:[14,1,1,"c.n_core_inact_orb"],n_core_orb:[14,1,1,"c.n_core_orb"],n_core_orb_allocate:[14,1,1,"c.n_core_orb_allocate"],n_del_orb:[14,1,1,"c.n_del_orb"],n_det:[22,1,1,"c.n_det"],n_det_alpha_unique:[22,1,1,"c.n_det_alpha_unique"],n_det_beta_unique:[22,1,1,"c.n_det_beta_unique"],n_det_cas:[22,1,1,"c.n_det_cas"],n_det_generators:[31,1,1,"c.n_det_generators"],n_det_non_cas:[22,1,1,"c.n_det_non_cas"],n_det_selectors:[49,1,1,"c.n_det_selectors"],n_double_exc_bitmasks:[22,1,1,"c.n_double_exc_bitmasks"],n_double_selectors:[50,1,1,"c.n_double_selectors"],n_generators_bitmask:[14,1,1,"c.n_generators_bitmask"],n_generators_bitmask_restart:[14,1,1,"c.n_generators_bitmask_restart"],n_inact_orb:[14,1,1,"c.n_inact_orb"],n_inact_orb_allocate:[14,1,1,"c.n_inact_orb_allocate"],n_int:[14,1,1,"c.n_int"],n_iter:[33,1,1,"c.n_iter"],n_occ_pattern:[22,1,1,"c.n_occ_pattern"],n_points_final_grid:[13,1,1,"c.n_points_final_grid"],n_points_grid_per_atom:[13,1,1,"c.n_points_grid_per_atom"],n_points_integration_angular:[13,1,1,"c.n_points_integration_angular"],n_points_integration_angular_lebedev:[53,1,1,"c.n_points_integration_angular_lebedev"],n_points_radial_grid:[13,1,1,"c.n_points_radial_grid"],n_pt_max_i_x:[8,1,1,"c.n_pt_max_i_x"],n_pt_max_integrals:[8,1,1,"c.n_pt_max_integrals"],n_single_exc_bitmasks:[22,1,1,"c.n_single_exc_bitmasks"],n_states_diag:[18,1,1,"c.n_states_diag"],n_virt_orb:[14,1,1,"c.n_virt_orb"],n_virt_orb_allocate:[14,1,1,"c.n_virt_orb_allocate"],nproc:[53,1,1,"c.nproc"],nthreads_davidson:[18,1,1,"c.nthreads_davidson"],nthreads_pt2:[15,1,1,"c.nthreads_pt2"],nucl_aos:[8,1,1,"c.nucl_aos"],nucl_aos_transposed:[8,1,1,"c.nucl_aos_transposed"],nucl_coord:[42,1,1,"c.nucl_coord"],nucl_coord_transp:[42,1,1,"c.nucl_coord_transp"],nucl_dist:[42,1,1,"c.nucl_dist"],nucl_dist_2:[42,1,1,"c.nucl_dist_2"],nucl_dist_inv:[42,1,1,"c.nucl_dist_inv"],nucl_dist_vec_x:[42,1,1,"c.nucl_dist_vec_x"],nucl_dist_vec_y:[42,1,1,"c.nucl_dist_vec_y"],nucl_dist_vec_z:[42,1,1,"c.nucl_dist_vec_z"],nucl_list_shell_aos:[8,1,1,"c.nucl_list_shell_aos"],nucl_n_aos:[8,1,1,"c.nucl_n_aos"],nucl_num_shell_aos:[8,1,1,"c.nucl_num_shell_aos"],nuclear_repulsion:[42,1,1,"c.nuclear_repulsion"],one_body_dm_mo_alpha_one_det:[21,1,1,"c.one_body_dm_mo_alpha_one_det"],one_body_dm_mo_beta_one_det:[21,1,1,"c.one_body_dm_mo_beta_one_det"],one_e_dm_alpha_ao_for_dft:[21,1,1,"c.one_e_dm_alpha_ao_for_dft"],one_e_dm_alpha_at_r:[24,1,1,"c.one_e_dm_alpha_at_r"],one_e_dm_alpha_in_r:[24,1,1,"c.one_e_dm_alpha_in_r"],one_e_dm_and_grad_alpha_in_r:[24,1,1,"c.one_e_dm_and_grad_alpha_in_r"],one_e_dm_and_grad_beta_in_r:[24,1,1,"c.one_e_dm_and_grad_beta_in_r"],one_e_dm_ao_alpha:[22,1,1,"c.one_e_dm_ao_alpha"],one_e_dm_ao_beta:[22,1,1,"c.one_e_dm_ao_beta"],one_e_dm_average_mo_for_dft:[21,1,1,"c.one_e_dm_average_mo_for_dft"],one_e_dm_beta_ao_for_dft:[21,1,1,"c.one_e_dm_beta_ao_for_dft"],one_e_dm_beta_at_r:[24,1,1,"c.one_e_dm_beta_at_r"],one_e_dm_beta_in_r:[24,1,1,"c.one_e_dm_beta_in_r"],one_e_dm_dagger_mo_spin_index:[22,1,1,"c.one_e_dm_dagger_mo_spin_index"],one_e_dm_mo:[22,1,1,"c.one_e_dm_mo"],one_e_dm_mo_alpha:[22,1,1,"c.one_e_dm_mo_alpha"],one_e_dm_mo_alpha_average:[22,1,1,"c.one_e_dm_mo_alpha_average"],one_e_dm_mo_alpha_for_dft:[21,1,1,"c.one_e_dm_mo_alpha_for_dft"],one_e_dm_mo_beta:[22,1,1,"c.one_e_dm_mo_beta"],one_e_dm_mo_beta_average:[22,1,1,"c.one_e_dm_mo_beta_average"],one_e_dm_mo_beta_for_dft:[21,1,1,"c.one_e_dm_mo_beta_for_dft"],one_e_dm_mo_diff:[22,1,1,"c.one_e_dm_mo_diff"],one_e_dm_mo_for_dft:[21,1,1,"c.one_e_dm_mo_for_dft"],one_e_dm_mo_spin_index:[22,1,1,"c.one_e_dm_mo_spin_index"],one_e_energy:[35,1,1,"c.one_e_energy"],one_e_grad_2_dm_alpha_at_r:[24,1,1,"c.one_e_grad_2_dm_alpha_at_r"],one_e_grad_2_dm_beta_at_r:[24,1,1,"c.one_e_grad_2_dm_beta_at_r"],one_e_spin_density_ao:[22,1,1,"c.one_e_spin_density_ao"],one_e_spin_density_mo:[22,1,1,"c.one_e_spin_density_mo"],output_cpu_time_0:[28,1,1,"c.output_cpu_time_0"],output_wall_time_0:[28,1,1,"c.output_wall_time_0"],phi_angular_integration_lebedev:[53,1,1,"c.phi_angular_integration_lebedev"],potential_c_alpha_ao:[25,1,1,"c.potential_c_alpha_ao"],potential_c_alpha_ao_lda:[25,1,1,"c.potential_c_alpha_ao_lda"],potential_c_alpha_ao_pbe:[25,1,1,"c.potential_c_alpha_ao_pbe"],potential_c_alpha_mo:[25,1,1,"c.potential_c_alpha_mo"],potential_c_beta_ao:[25,1,1,"c.potential_c_beta_ao"],potential_c_beta_ao_lda:[25,1,1,"c.potential_c_beta_ao_lda"],potential_c_beta_ao_pbe:[25,1,1,"c.potential_c_beta_ao_pbe"],potential_c_beta_mo:[25,1,1,"c.potential_c_beta_mo"],potential_sr_c_alpha_ao_lda:[25,1,1,"c.potential_sr_c_alpha_ao_lda"],potential_sr_c_alpha_ao_pbe:[25,1,1,"c.potential_sr_c_alpha_ao_pbe"],potential_sr_c_beta_ao_lda:[25,1,1,"c.potential_sr_c_beta_ao_lda"],potential_sr_c_beta_ao_pbe:[25,1,1,"c.potential_sr_c_beta_ao_pbe"],potential_sr_x_alpha_ao_lda:[25,1,1,"c.potential_sr_x_alpha_ao_lda"],potential_sr_x_alpha_ao_pbe:[25,1,1,"c.potential_sr_x_alpha_ao_pbe"],potential_sr_x_beta_ao_lda:[25,1,1,"c.potential_sr_x_beta_ao_lda"],potential_sr_x_beta_ao_pbe:[25,1,1,"c.potential_sr_x_beta_ao_pbe"],potential_x_alpha_ao:[25,1,1,"c.potential_x_alpha_ao"],potential_x_alpha_ao_lda:[25,1,1,"c.potential_x_alpha_ao_lda"],potential_x_alpha_ao_pbe:[25,1,1,"c.potential_x_alpha_ao_pbe"],potential_x_alpha_mo:[25,1,1,"c.potential_x_alpha_mo"],potential_x_beta_ao:[25,1,1,"c.potential_x_beta_ao"],potential_x_beta_ao_lda:[25,1,1,"c.potential_x_beta_ao_lda"],potential_x_beta_ao_pbe:[25,1,1,"c.potential_x_beta_ao_pbe"],potential_x_beta_mo:[25,1,1,"c.potential_x_beta_mo"],pseudo_dz_k_transp:[9,1,1,"c.pseudo_dz_k_transp"],pseudo_dz_kl_transp:[9,1,1,"c.pseudo_dz_kl_transp"],pseudo_n_k_transp:[9,1,1,"c.pseudo_n_k_transp"],pseudo_n_kl_transp:[9,1,1,"c.pseudo_n_kl_transp"],pseudo_v_k_transp:[9,1,1,"c.pseudo_v_k_transp"],pseudo_v_kl_transp:[9,1,1,"c.pseudo_v_kl_transp"],psi_average_norm_contrib:[22,1,1,"c.psi_average_norm_contrib"],psi_average_norm_contrib_sorted:[22,1,1,"c.psi_average_norm_contrib_sorted"],psi_bilinear_matrix:[22,1,1,"c.psi_bilinear_matrix"],psi_bilinear_matrix_columns:[22,1,1,"c.psi_bilinear_matrix_columns"],psi_bilinear_matrix_columns_loc:[22,1,1,"c.psi_bilinear_matrix_columns_loc"],psi_bilinear_matrix_order:[22,1,1,"c.psi_bilinear_matrix_order"],psi_bilinear_matrix_order_reverse:[22,1,1,"c.psi_bilinear_matrix_order_reverse"],psi_bilinear_matrix_order_transp_reverse:[22,1,1,"c.psi_bilinear_matrix_order_transp_reverse"],psi_bilinear_matrix_rows:[22,1,1,"c.psi_bilinear_matrix_rows"],psi_bilinear_matrix_transp_columns:[22,1,1,"c.psi_bilinear_matrix_transp_columns"],psi_bilinear_matrix_transp_order:[22,1,1,"c.psi_bilinear_matrix_transp_order"],psi_bilinear_matrix_transp_rows:[22,1,1,"c.psi_bilinear_matrix_transp_rows"],psi_bilinear_matrix_transp_rows_loc:[22,1,1,"c.psi_bilinear_matrix_transp_rows_loc"],psi_bilinear_matrix_transp_values:[22,1,1,"c.psi_bilinear_matrix_transp_values"],psi_bilinear_matrix_values:[22,1,1,"c.psi_bilinear_matrix_values"],psi_cas:[22,1,1,"c.psi_cas"],psi_cas_coef:[22,1,1,"c.psi_cas_coef"],psi_cas_coef_sorted_bit:[22,1,1,"c.psi_cas_coef_sorted_bit"],psi_cas_energy:[22,1,1,"c.psi_cas_energy"],psi_cas_energy_diagonalized:[22,1,1,"c.psi_cas_energy_diagonalized"],psi_cas_sorted_bit:[22,1,1,"c.psi_cas_sorted_bit"],psi_coef:[22,1,1,"c.psi_coef"],psi_coef_cas_diagonalized:[22,1,1,"c.psi_coef_cas_diagonalized"],psi_coef_generators:[31,1,1,"c.psi_coef_generators"],psi_coef_max:[22,1,1,"c.psi_coef_max"],psi_coef_min:[22,1,1,"c.psi_coef_min"],psi_coef_sorted:[22,1,1,"c.psi_coef_sorted"],psi_coef_sorted_bit:[22,1,1,"c.psi_coef_sorted_bit"],psi_coef_sorted_gen:[31,1,1,"c.psi_coef_sorted_gen"],psi_det:[22,1,1,"c.psi_det"],psi_det_alpha:[22,1,1,"c.psi_det_alpha"],psi_det_alpha_unique:[22,1,1,"c.psi_det_alpha_unique"],psi_det_beta:[22,1,1,"c.psi_det_beta"],psi_det_beta_unique:[22,1,1,"c.psi_det_beta_unique"],psi_det_generators:[31,1,1,"c.psi_det_generators"],psi_det_hii:[22,1,1,"c.psi_det_hii"],psi_det_size:[22,1,1,"c.psi_det_size"],psi_det_sorted:[22,1,1,"c.psi_det_sorted"],psi_det_sorted_bit:[22,1,1,"c.psi_det_sorted_bit"],psi_det_sorted_gen:[31,1,1,"c.psi_det_sorted_gen"],psi_det_sorted_gen_order:[31,1,1,"c.psi_det_sorted_gen_order"],psi_det_sorted_order:[22,1,1,"c.psi_det_sorted_order"],psi_dft_energy_h_core:[25,1,1,"c.psi_dft_energy_h_core"],psi_dft_energy_kinetic:[25,1,1,"c.psi_dft_energy_kinetic"],psi_dft_energy_nuclear_elec:[25,1,1,"c.psi_dft_energy_nuclear_elec"],psi_energy:[18,1,1,"c.psi_energy"],psi_energy_h_core:[22,1,1,"c.psi_energy_h_core"],psi_energy_two_e:[18,1,1,"c.psi_energy_two_e"],psi_energy_with_nucl_rep:[18,1,1,"c.psi_energy_with_nucl_rep"],psi_non_cas:[22,1,1,"c.psi_non_cas"],psi_non_cas_coef:[22,1,1,"c.psi_non_cas_coef"],psi_non_cas_coef_sorted_bit:[22,1,1,"c.psi_non_cas_coef_sorted_bit"],psi_non_cas_sorted_bit:[22,1,1,"c.psi_non_cas_sorted_bit"],psi_occ_pattern:[22,1,1,"c.psi_occ_pattern"],psi_occ_pattern_hii:[22,1,1,"c.psi_occ_pattern_hii"],psi_s2:[18,1,1,"c.psi_s2"],psi_selectors:[49,1,1,"c.psi_selectors"],psi_selectors_coef:[49,1,1,"c.psi_selectors_coef"],psi_selectors_coef_transp:[50,1,1,"c.psi_selectors_coef_transp"],psi_selectors_diag_h_mat:[50,1,1,"c.psi_selectors_diag_h_mat"],psi_selectors_size:[50,1,1,"c.psi_selectors_size"],pt2_cw:[15,1,1,"c.pt2_cw"],pt2_e0_denominator:[15,1,1,"c.pt2_e0_denominator"],pt2_f:[15,1,1,"c.pt2_f"],pt2_j:[15,1,1,"c.pt2_j"],pt2_mindetinfirstteeth:[15,1,1,"c.pt2_mindetinfirstteeth"],pt2_n_0:[15,1,1,"c.pt2_n_0"],pt2_n_tasks:[15,1,1,"c.pt2_n_tasks"],pt2_n_tasks_max:[15,1,1,"c.pt2_n_tasks_max"],pt2_n_teeth:[15,1,1,"c.pt2_n_teeth"],pt2_r:[15,1,1,"c.pt2_r"],pt2_stoch_istate:[15,1,1,"c.pt2_stoch_istate"],pt2_u:[15,1,1,"c.pt2_u"],pt2_u_0:[15,1,1,"c.pt2_u_0"],pt2_w:[15,1,1,"c.pt2_w"],pt2_w_t:[15,1,1,"c.pt2_w_t"],qp_kill_filename:[28,1,1,"c.qp_kill_filename"],qp_max_mem:[53,1,1,"c.qp_max_mem"],qp_run_address:[54,1,1,"c.qp_run_address"],qp_stop_filename:[28,1,1,"c.qp_stop_filename"],qp_stop_variable:[28,1,1,"c.qp_stop_variable"],ref_bitmask:[14,1,1,"c.ref_bitmask"],ref_bitmask_e_n_energy:[22,1,1,"c.ref_bitmask_e_n_energy"],ref_bitmask_energy:[22,1,1,"c.ref_bitmask_energy"],ref_bitmask_kinetic_energy:[22,1,1,"c.ref_bitmask_kinetic_energy"],ref_bitmask_one_e_energy:[22,1,1,"c.ref_bitmask_one_e_energy"],ref_bitmask_two_e_energy:[22,1,1,"c.ref_bitmask_two_e_energy"],ref_closed_shell_bitmask:[22,1,1,"c.ref_closed_shell_bitmask"],reunion_of_bitmask:[14,1,1,"c.reunion_of_bitmask"],reunion_of_cas_inact_bitmask:[14,1,1,"c.reunion_of_cas_inact_bitmask"],reunion_of_core_inact_act_bitmask:[14,1,1,"c.reunion_of_core_inact_act_bitmask"],reunion_of_core_inact_bitmask:[14,1,1,"c.reunion_of_core_inact_bitmask"],rs_ks_energy:[35,1,1,"c.rs_ks_energy"],s2_matrix_all_dets:[22,1,1,"c.s2_matrix_all_dets"],s2_values:[22,1,1,"c.s2_values"],s_half:[9,1,1,"c.s_half"],s_half_inv:[9,1,1,"c.s_half_inv"],s_inv:[9,1,1,"c.s_inv"],s_mo_coef:[38,1,1,"c.s_mo_coef"],s_z2_sz:[22,1,1,"c.s_z2_sz"],s_z:[22,1,1,"c.s_z"],scf_density_matrix_ao:[47,1,1,"c.scf_density_matrix_ao"],scf_density_matrix_ao_alpha:[47,1,1,"c.scf_density_matrix_ao_alpha"],scf_density_matrix_ao_beta:[47,1,1,"c.scf_density_matrix_ao_beta"],scf_energy:[47,1,1,"c.scf_energy"],select_max:[31,1,1,"c.select_max"],selection_criterion:[43,1,1,"c.selection_criterion"],selection_criterion_factor:[43,1,1,"c.selection_criterion_factor"],selection_criterion_min:[43,1,1,"c.selection_criterion_min"],selection_weight:[15,1,1,"c.selection_weight"],shifting_constant:[25,1,1,"c.shifting_constant"],short_range_hartree:[25,1,1,"c.short_range_hartree"],short_range_hartree_operator:[25,1,1,"c.short_range_hartree_operator"],single_exc_bitmask:[22,1,1,"c.single_exc_bitmask"],singles_alpha_csc:[22,1,1,"c.singles_alpha_csc"],singles_alpha_csc_idx:[22,1,1,"c.singles_alpha_csc_idx"],singles_alpha_csc_size:[22,1,1,"c.singles_alpha_csc_size"],singles_beta_csc:[22,1,1,"c.singles_beta_csc"],singles_beta_csc_idx:[22,1,1,"c.singles_beta_csc_idx"],singles_beta_csc_size:[22,1,1,"c.singles_beta_csc_size"],size_select_max:[31,1,1,"c.size_select_max"],slater_bragg_radii:[42,1,1,"c.slater_bragg_radii"],slater_bragg_radii_per_atom:[42,1,1,"c.slater_bragg_radii_per_atom"],slater_bragg_radii_per_atom_ua:[42,1,1,"c.slater_bragg_radii_per_atom_ua"],slater_bragg_radii_ua:[42,1,1,"c.slater_bragg_radii_ua"],slater_bragg_type_inter_distance:[42,1,1,"c.slater_bragg_type_inter_distance"],slater_bragg_type_inter_distance_ua:[42,1,1,"c.slater_bragg_type_inter_distance_ua"],state_average_weight:[22,1,1,"c.state_average_weight"],theta_angular_integration_lebedev:[53,1,1,"c.theta_angular_integration_lebedev"],threshold_diis_nonzero:[47,1,1,"c.threshold_diis_nonzero"],threshold_selectors:[49,1,1,"c.threshold_selectors"],trace_potential_xc:[35,1,1,"c.trace_potential_xc"],trace_v_h:[25,1,1,"c.trace_v_h"],trace_v_hxc:[25,1,1,"c.trace_v_hxc"],trace_v_xc:[25,1,1,"c.trace_v_xc"],two_e_energy:[35,1,1,"c.two_e_energy"],unpaired_alpha_electrons:[14,1,1,"c.unpaired_alpha_electrons"],var_pt2_ratio:[43,1,1,"c.var_pt2_ratio"],virt_bitmask:[14,1,1,"c.virt_bitmask"],virt_bitmask_4:[14,1,1,"c.virt_bitmask_4"],weight_at_r:[13,1,1,"c.weight_at_r"],weight_occ_pattern:[22,1,1,"c.weight_occ_pattern"],weights_angular_integration_lebedev:[53,1,1,"c.weights_angular_integration_lebedev"],weights_angular_points:[13,1,1,"c.weights_angular_points"],zmq_context:[54,1,1,"c.zmq_context"],zmq_lock:[54,1,1,"c.zmq_lock"],zmq_port_start:[54,1,1,"c.zmq_port_start"],zmq_socket_pair_inproc_address:[54,1,1,"c.zmq_socket_pair_inproc_address"],zmq_socket_pull_inproc_address:[54,1,1,"c.zmq_socket_pull_inproc_address"],zmq_socket_pull_tcp_address:[54,1,1,"c.zmq_socket_pull_tcp_address"],zmq_socket_push_inproc_address:[54,1,1,"c.zmq_socket_push_inproc_address"],zmq_socket_push_tcp_address:[54,1,1,"c.zmq_socket_push_tcp_address"],zmq_socket_sub_tcp_address:[54,1,1,"c.zmq_socket_sub_tcp_address"],zmq_state:[54,1,1,"c.zmq_state"]},ao_basis:{ao_basis:[8,2,1,"cmdoption-ao-basis-arg-ao-basis"],ao_cartesian:[8,2,1,"cmdoption-ao-basis-arg-ao-cartesian"],ao_coef:[8,2,1,"cmdoption-ao-basis-arg-ao-coef"],ao_expo:[8,2,1,"cmdoption-ao-basis-arg-ao-expo"],ao_md5:[8,2,1,"cmdoption-ao-basis-arg-ao-md5"],ao_nucl:[8,2,1,"cmdoption-ao-basis-arg-ao-nucl"],ao_num:[8,2,1,"cmdoption-ao-basis-arg-ao-num"],ao_power:[8,2,1,"cmdoption-ao-basis-arg-ao-power"],ao_prim_num:[8,2,1,"cmdoption-ao-basis-arg-ao-prim-num"],ao_prim_num_max:[8,2,1,"cmdoption-ao-basis-arg-ao-prim-num-max"]},ao_one_e_ints:{ao_integrals_e_n:[9,2,1,"cmdoption-ao-one-e-ints-arg-ao-integrals-e-n"],ao_integrals_kinetic:[9,2,1,"cmdoption-ao-one-e-ints-arg-ao-integrals-kinetic"],ao_integrals_overlap:[9,2,1,"cmdoption-ao-one-e-ints-arg-ao-integrals-overlap"],ao_integrals_pseudo:[9,2,1,"cmdoption-ao-one-e-ints-arg-ao-integrals-pseudo"],ao_one_e_integrals:[9,2,1,"cmdoption-ao-one-e-ints-arg-ao-one-e-integrals"],io_ao_integrals_e_n:[9,2,1,"cmdoption-ao-one-e-ints-arg-io-ao-integrals-e-n"],io_ao_integrals_kinetic:[9,2,1,"cmdoption-ao-one-e-ints-arg-io-ao-integrals-kinetic"],io_ao_integrals_overlap:[9,2,1,"cmdoption-ao-one-e-ints-arg-io-ao-integrals-overlap"],io_ao_integrals_pseudo:[9,2,1,"cmdoption-ao-one-e-ints-arg-io-ao-integrals-pseudo"],io_ao_one_e_integrals:[9,2,1,"cmdoption-ao-one-e-ints-arg-io-ao-one-e-integrals"]},ao_two_e_erf_ints:{io_ao_two_e_integrals_erf:[10,2,1,"cmdoption-ao-two-e-erf-ints-arg-io-ao-two-e-integrals-erf"],mu_erf:[10,2,1,"cmdoption-ao-two-e-erf-ints-arg-mu-erf"]},ao_two_e_ints:{ao_integrals_threshold:[11,2,1,"cmdoption-ao-two-e-ints-arg-ao-integrals-threshold"],do_direct_integrals:[11,2,1,"cmdoption-ao-two-e-ints-arg-do-direct-integrals"],io_ao_two_e_integrals:[11,2,1,"cmdoption-ao-two-e-ints-arg-io-ao-two-e-integrals"]},aux_quantities:{data_energy_proj:[12,2,1,"cmdoption-aux-quantities-arg-data-energy-proj"],data_energy_var:[12,2,1,"cmdoption-aux-quantities-arg-data-energy-var"],data_one_e_dm_alpha_mo:[12,2,1,"cmdoption-aux-quantities-arg-data-one-e-dm-alpha-mo"],data_one_e_dm_beta_mo:[12,2,1,"cmdoption-aux-quantities-arg-data-one-e-dm-beta-mo"]},becke_numerical_grid:{grid_type_sgn:[13,2,1,"cmdoption-becke-numerical-grid-arg-grid-type-sgn"]},cis:{energy:[16,2,1,"cmdoption-cis-arg-energy"]},cisd:{energy:[17,2,1,"cmdoption-cisd-arg-energy"]},configure:{"--config":[80,2,1,"cmdoption-configure-c"],"--help":[80,2,1,"cmdoption-configure-h"],"--install":[80,2,1,"cmdoption-configure-i"],"-c":[80,2,1,"cmdoption-configure-c"],"-h":[80,2,1,"cmdoption-configure-h"],"-i":[80,2,1,"cmdoption-configure-i"]},davidson:{davidson_sze_max:[18,2,1,"cmdoption-davidson-arg-davidson-sze-max"],disk_based_davidson:[18,2,1,"cmdoption-davidson-arg-disk-based-davidson"],distributed_davidson:[18,2,1,"cmdoption-davidson-arg-distributed-davidson"],n_states_diag:[18,2,1,"cmdoption-davidson-arg-n-states-diag"],only_expected_s2:[18,2,1,"cmdoption-davidson-arg-only-expected-s2"],state_following:[18,2,1,"cmdoption-davidson-arg-state-following"],threshold_davidson:[18,2,1,"cmdoption-davidson-arg-threshold-davidson"]},density_for_dft:{damping_for_rs_dft:[21,2,1,"cmdoption-density-for-dft-arg-damping-for-rs-dft"],density_for_dft:[21,2,1,"cmdoption-density-for-dft-arg-density-for-dft"]},determinants:{bit_kind:[22,2,1,"cmdoption-determinants-arg-bit-kind"],expected_s2:[22,2,1,"cmdoption-determinants-arg-expected-s2"],mo_label:[22,2,1,"cmdoption-determinants-arg-mo-label"],n_det:[22,2,1,"cmdoption-determinants-arg-n-det"],n_det_max:[22,2,1,"cmdoption-determinants-arg-n-det-max"],n_det_max_full:[22,2,1,"cmdoption-determinants-arg-n-det-max-full"],n_det_print_wf:[22,2,1,"cmdoption-determinants-arg-n-det-print-wf"],n_int:[22,2,1,"cmdoption-determinants-arg-n-int"],n_states:[22,2,1,"cmdoption-determinants-arg-n-states"],psi_coef:[22,2,1,"cmdoption-determinants-arg-psi-coef"],psi_det:[22,2,1,"cmdoption-determinants-arg-psi-det"],read_wf:[22,2,1,"cmdoption-determinants-arg-read-wf"],s2_eig:[22,2,1,"cmdoption-determinants-arg-s2-eig"],state_average_weight:[22,2,1,"cmdoption-determinants-arg-state-average-weight"],target_energy:[22,2,1,"cmdoption-determinants-arg-target-energy"],threshold_generators:[22,2,1,"cmdoption-determinants-arg-threshold-generators"],used_weight:[22,2,1,"cmdoption-determinants-arg-used-weight"]},dft_keywords:{HF_exchange:[23,2,1,"cmdoption-dft-keywords-arg-hf-exchange"],correlation_functional:[23,2,1,"cmdoption-dft-keywords-arg-correlation-functional"],exchange_functional:[23,2,1,"cmdoption-dft-keywords-arg-exchange-functional"]},dressing:{dress_relative_error:[26,2,1,"cmdoption-dressing-arg-dress-relative-error"],n_it_max_dressed_ci:[26,2,1,"cmdoption-dressing-arg-n-it-max-dressed-ci"],thresh_dressed_ci:[26,2,1,"cmdoption-dressing-arg-thresh-dressed-ci"]},electrons:{elec_alpha_num:[27,2,1,"cmdoption-electrons-arg-elec-alpha-num"],elec_beta_num:[27,2,1,"cmdoption-electrons-arg-elec-beta-num"],elec_num:[27,2,1,"cmdoption-electrons-arg-elec-num"]},fci:{energy:[29,2,1,"cmdoption-fci-arg-energy"],energy_pt2:[29,2,1,"cmdoption-fci-arg-energy-pt2"]},hartree_fock:{energy:[32,2,1,"cmdoption-hartree-fock-arg-energy"]},iterations:{energy_iterations:[33,2,1,"cmdoption-iterations-arg-energy-iterations"],n_det_iterations:[33,2,1,"cmdoption-iterations-arg-n-det-iterations"],n_iter:[33,2,1,"cmdoption-iterations-arg-n-iter"],pt2_iterations:[33,2,1,"cmdoption-iterations-arg-pt2-iterations"]},kohn_sham_rs:{energy:[35,2,1,"cmdoption-kohn-sham-rs-arg-energy"]},mo_basis:{ao_md5:[36,2,1,"cmdoption-mo-basis-arg-ao-md5"],mo_class:[36,2,1,"cmdoption-mo-basis-arg-mo-class"],mo_coef:[36,2,1,"cmdoption-mo-basis-arg-mo-coef"],mo_label:[36,2,1,"cmdoption-mo-basis-arg-mo-label"],mo_num:[36,2,1,"cmdoption-mo-basis-arg-mo-num"],mo_occ:[36,2,1,"cmdoption-mo-basis-arg-mo-occ"]},mo_one_e_ints:{io_mo_integrals_e_n:[38,2,1,"cmdoption-mo-one-e-ints-arg-io-mo-integrals-e-n"],io_mo_integrals_kinetic:[38,2,1,"cmdoption-mo-one-e-ints-arg-io-mo-integrals-kinetic"],io_mo_integrals_pseudo:[38,2,1,"cmdoption-mo-one-e-ints-arg-io-mo-integrals-pseudo"],io_mo_one_e_integrals:[38,2,1,"cmdoption-mo-one-e-ints-arg-io-mo-one-e-integrals"],mo_integrals_e_n:[38,2,1,"cmdoption-mo-one-e-ints-arg-mo-integrals-e-n"],mo_integrals_kinetic:[38,2,1,"cmdoption-mo-one-e-ints-arg-mo-integrals-kinetic"],mo_integrals_pseudo:[38,2,1,"cmdoption-mo-one-e-ints-arg-mo-integrals-pseudo"],mo_one_e_integrals:[38,2,1,"cmdoption-mo-one-e-ints-arg-mo-one-e-integrals"]},mo_two_e_erf_ints:{io_mo_two_e_integrals_erf:[39,2,1,"cmdoption-mo-two-e-erf-ints-arg-io-mo-two-e-integrals-erf"]},mo_two_e_ints:{io_mo_two_e_integrals:[40,2,1,"cmdoption-mo-two-e-ints-arg-io-mo-two-e-integrals"],mo_integrals_threshold:[40,2,1,"cmdoption-mo-two-e-ints-arg-mo-integrals-threshold"],no_ivvv_integrals:[40,2,1,"cmdoption-mo-two-e-ints-arg-no-ivvv-integrals"],no_vvv_integrals:[40,2,1,"cmdoption-mo-two-e-ints-arg-no-vvv-integrals"],no_vvvv_integrals:[40,2,1,"cmdoption-mo-two-e-ints-arg-no-vvvv-integrals"]},nuclei:{disk_access_nuclear_repulsion:[42,2,1,"cmdoption-nuclei-arg-disk-access-nuclear-repulsion"],nucl_charge:[42,2,1,"cmdoption-nuclei-arg-nucl-charge"],nucl_coord:[42,2,1,"cmdoption-nuclei-arg-nucl-coord"],nucl_label:[42,2,1,"cmdoption-nuclei-arg-nucl-label"],nucl_num:[42,2,1,"cmdoption-nuclei-arg-nucl-num"],nuclear_repulsion:[42,2,1,"cmdoption-nuclei-arg-nuclear-repulsion"]},perturbation:{correlation_energy_ratio_max:[43,2,1,"cmdoption-perturbation-arg-correlation-energy-ratio-max"],do_pt2:[43,2,1,"cmdoption-perturbation-arg-do-pt2"],pt2_max:[43,2,1,"cmdoption-perturbation-arg-pt2-max"],pt2_relative_error:[43,2,1,"cmdoption-perturbation-arg-pt2-relative-error"]},pseudo:{ao_pseudo_grid:[44,2,1,"cmdoption-pseudo-arg-ao-pseudo-grid"],do_pseudo:[44,2,1,"cmdoption-pseudo-arg-do-pseudo"],mo_pseudo_grid:[44,2,1,"cmdoption-pseudo-arg-mo-pseudo-grid"],nucl_charge_remove:[44,2,1,"cmdoption-pseudo-arg-nucl-charge-remove"],pseudo_dz_k:[44,2,1,"cmdoption-pseudo-arg-pseudo-dz-k"],pseudo_dz_kl:[44,2,1,"cmdoption-pseudo-arg-pseudo-dz-kl"],pseudo_grid_rmax:[44,2,1,"cmdoption-pseudo-arg-pseudo-grid-rmax"],pseudo_grid_size:[44,2,1,"cmdoption-pseudo-arg-pseudo-grid-size"],pseudo_klocmax:[44,2,1,"cmdoption-pseudo-arg-pseudo-klocmax"],pseudo_kmax:[44,2,1,"cmdoption-pseudo-arg-pseudo-kmax"],pseudo_lmax:[44,2,1,"cmdoption-pseudo-arg-pseudo-lmax"],pseudo_n_k:[44,2,1,"cmdoption-pseudo-arg-pseudo-n-k"],pseudo_n_kl:[44,2,1,"cmdoption-pseudo-arg-pseudo-n-kl"],pseudo_v_k:[44,2,1,"cmdoption-pseudo-arg-pseudo-v-k"],pseudo_v_kl:[44,2,1,"cmdoption-pseudo-arg-pseudo-v-kl"]},qp:{convert_output_to_ezfio:[97,2,1,"cmdoption-qp-arg-convert-output-to-ezfio"],create_ezfio:[97,2,1,"cmdoption-qp-arg-create-ezfio"],get:[97,2,1,"cmdoption-qp-arg-get"],has:[97,2,1,"cmdoption-qp-arg-has"],man:[97,2,1,"cmdoption-qp-arg-man"],plugins:[97,2,1,"cmdoption-qp-arg-plugins"],reset:[97,2,1,"cmdoption-qp-arg-reset"],run:[97,2,1,"cmdoption-qp-arg-run"],set:[97,2,1,"cmdoption-qp-arg-set"],set_file:[97,2,1,"cmdoption-qp-arg-set-file"],set_frozen_core:[97,2,1,"cmdoption-qp-arg-set-frozen-core"],set_mo_class:[97,2,1,"cmdoption-qp-arg-set-mo-class"],stop:[97,2,1,"cmdoption-qp-arg-stop"],unset_file:[97,2,1,"cmdoption-qp-arg-unset-file"],update:[97,2,1,"cmdoption-qp-arg-update"]},qp_convert_output_to_ezfio:{"--output":[87,2,1,"cmdoption-qp-convert-output-to-ezfio-o"],"-o":[87,2,1,"cmdoption-qp-convert-output-to-ezfio-o"]},qp_create_ezfio:{"--au":[88,2,1,"cmdoption-qp-create-ezfio-a"],"--basis":[88,2,1,"cmdoption-qp-create-ezfio-b"],"--cart":[88,2,1,"cmdoption-qp-create-ezfio-x"],"--charge":[88,2,1,"cmdoption-qp-create-ezfio-c"],"--dummy":[88,2,1,"cmdoption-qp-create-ezfio-d"],"--help":[88,2,1,"cmdoption-qp-create-ezfio-h"],"--multiplicity":[88,2,1,"cmdoption-qp-create-ezfio-m"],"--output":[88,2,1,"cmdoption-qp-create-ezfio-o"],"--pseudo":[88,2,1,"cmdoption-qp-create-ezfio-p"],"-a":[88,2,1,"cmdoption-qp-create-ezfio-a"],"-b":[88,2,1,"cmdoption-qp-create-ezfio-b"],"-c":[88,2,1,"cmdoption-qp-create-ezfio-c"],"-d":[88,2,1,"cmdoption-qp-create-ezfio-d"],"-h":[88,2,1,"cmdoption-qp-create-ezfio-h"],"-m":[88,2,1,"cmdoption-qp-create-ezfio-m"],"-o":[88,2,1,"cmdoption-qp-create-ezfio-o"],"-p":[88,2,1,"cmdoption-qp-create-ezfio-p"],"-x":[88,2,1,"cmdoption-qp-create-ezfio-x"]},qp_edit:{"--check":[89,2,1,"cmdoption-qp-edit-c"],"--help":[89,2,1,"cmdoption-qp-edit-h"],"--ndet":[89,2,1,"cmdoption-qp-edit-n"],"--state":[89,2,1,"cmdoption-qp-edit-s"],"-c":[89,2,1,"cmdoption-qp-edit-c"],"-h":[89,2,1,"cmdoption-qp-edit-h"],"-n":[89,2,1,"cmdoption-qp-edit-n"],"-s":[89,2,1,"cmdoption-qp-edit-s"]},qp_export_as_tgz:{"--help":[90,2,1,"cmdoption-qp-export-as-tgz-h"],"-h":[90,2,1,"cmdoption-qp-export-as-tgz-h"]},qp_name:{"-h":[61,2,1,"cmdoption-qp-name-h"],"-r":[61,2,1,"cmdoption-qp-name-r"]},qp_plugins:{"--installed":[91,2,1,"cmdoption-qp-plugins-i"],"--name":[91,2,1,"cmdoption-qp-plugins-n"],"--repositories":[91,2,1,"cmdoption-qp-plugins-q"],"--repository":[91,2,1,"cmdoption-qp-plugins-r"],"--uninstalled":[91,2,1,"cmdoption-qp-plugins-u"],"-i":[91,2,1,"cmdoption-qp-plugins-i"],"-n":[91,2,1,"cmdoption-qp-plugins-n"],"-q":[91,2,1,"cmdoption-qp-plugins-q"],"-r":[91,2,1,"cmdoption-qp-plugins-r"],"-u":[91,2,1,"cmdoption-qp-plugins-u"],download:[91,2,1,"cmdoption-qp-plugins-arg-download"],install:[91,2,1,"cmdoption-qp-plugins-arg-install"],list:[91,2,1,"cmdoption-qp-plugins-arg-list"],uninstall:[91,2,1,"cmdoption-qp-plugins-arg-uninstall"]},qp_run:{"--help":[92,2,1,"cmdoption-qp-run-h"],"--prefix":[92,2,1,"cmdoption-qp-run-p"],"--slave":[92,2,1,"cmdoption-qp-run-s"],"-h":[92,2,1,"cmdoption-qp-run-h"],"-p":[92,2,1,"cmdoption-qp-run-p"],"-s":[92,2,1,"cmdoption-qp-run-s"]},qp_set_frozen_core:{"-q":[93,2,1,"cmdoption-qp-set-frozen-core-q"]},qp_set_mo_class:{"--act":[94,2,1,"cmdoption-qp-set-mo-class-a"],"--core":[94,2,1,"cmdoption-qp-set-mo-class-c"],"--del":[94,2,1,"cmdoption-qp-set-mo-class-d"],"--inact":[94,2,1,"cmdoption-qp-set-mo-class-i"],"--query":[94,2,1,"cmdoption-qp-set-mo-class-q"],"--virt":[94,2,1,"cmdoption-qp-set-mo-class-v"],"-a":[94,2,1,"cmdoption-qp-set-mo-class-a"],"-c":[94,2,1,"cmdoption-qp-set-mo-class-c"],"-d":[94,2,1,"cmdoption-qp-set-mo-class-d"],"-i":[94,2,1,"cmdoption-qp-set-mo-class-i"],"-q":[94,2,1,"cmdoption-qp-set-mo-class-q"],"-v":[94,2,1,"cmdoption-qp-set-mo-class-v"]},qp_stop:{"--cancel":[95,2,1,"cmdoption-qp-stop-c"],"--query":[95,2,1,"cmdoption-qp-stop-q"],"-c":[95,2,1,"cmdoption-qp-stop-c"],"-q":[95,2,1,"cmdoption-qp-stop-q"]},qp_test:{"-a":[62,2,1,"cmdoption-qp-test-a"],"-v":[62,2,1,"cmdoption-qp-test-v"]},scf_utils:{energy:[47,2,1,"cmdoption-scf-utils-arg-energy"],frozen_orb_scf:[47,2,1,"cmdoption-scf-utils-arg-frozen-orb-scf"],level_shift:[47,2,1,"cmdoption-scf-utils-arg-level-shift"],max_dim_diis:[47,2,1,"cmdoption-scf-utils-arg-max-dim-diis"],mo_guess_type:[47,2,1,"cmdoption-scf-utils-arg-mo-guess-type"],n_it_scf_max:[47,2,1,"cmdoption-scf-utils-arg-n-it-scf-max"],scf_algorithm:[47,2,1,"cmdoption-scf-utils-arg-scf-algorithm"],thresh_scf:[47,2,1,"cmdoption-scf-utils-arg-thresh-scf"],threshold_diis:[47,2,1,"cmdoption-scf-utils-arg-threshold-diis"]}},objnames:{"0":["c","function","C function"],"1":["c","var","C variable"],"2":["std","cmdoption","program option"]},objtypes:{"0":"c:function","1":"c:var","2":"std:cmdoption"},terms:{"10f":[8,88],"131st":13,"1st":[0,14,28],"2f0301":7,"2f1":[3,7],"2fac":3,"2fbk":3,"2fcjc":3,"2fct5004252":3,"2fj":[3,7],"2gb":[14,41],"2nd":14,"2x18":0,"2x2":43,"2x24":0,"31g":[88,98],"3ghz":0,"3rd":14,"59th":13,"631g":98,"6b00827":3,"7b01250":3,"7ghz":0,"8b00393":3,"8b00406":3,"8b00591":3,"\u0131":3,"abstract":[18,47],"barth\u00e9l\u00e9mi":1,"break":7,"case":[2,3,29,43,53,63,64,98],"class":[7,14,29,67,94],"default":[7,8,9,10,11,13,15,18,21,22,23,26,27,33,38,39,40,42,43,44,47,56,62,86,87,88,89,91,98],"export":5,"ferr\u00e9":3,"final":[2,91],"float":[54,88],"fran\u00e7oi":1,"function":[0,3,4,6,7,12,21,23,31,44,45,46,48,49,55,60,61,63,64,66,71,72,73,75,76,83,84,89,95],"gr\u00e9goir":1,"import":[9,15,18,25,38,66,98],"int":[8,9,25,39,53,88,89],"long":[2,7,10,12,13,25,35,39,55],"mika\u00ebl":1,"new":[2,3,4,6,7,10,11,16,17,36,39,40,53,54,60,75,77,84,91],"null":20,"public":[2,13],"return":[8,9,10,11,14,22,39,40,53,54,97],"short":[2,22,25,35,55],"switch":40,"true":[2,8,14,15,18,22,29,39,40,41,43,44,47,54,63,64,65,66,81],"try":[5,34,35,47,55,78,80],"universit\u00e9":1,"v\u00e9ril":1,"var":71,"void":[2,36],"while":[15,55],ACS:3,AND:2,AOs:[8,10,11,24,87,88],And:[2,7],BEING:2,BUT:2,But:[2,93],CAS:[4,6,7,14,22,30,45,48,83,87],CIS:[4,6,16,63,81],FOR:2,FPS:47,FeS:3,For:[2,4,6,7,10,11,13,14,22,27,29,31,32,34,35,39,40,47,49,55,56,60,66,78,85,88,93,94],HAS:2,MOS:36,MOs:[0,8,14,16,17,22,24,30,32,34,35,36,37,38,39,40,47,66,67,75,77,78,81,83,84,87,93,94,98],NOT:[2,22],One:[9,21,22,38],SUCH:2,Such:2,THE:[2,8],THERE:2,The:[0,1,2,3,5,7,8,9,10,11,12,13,14,15,18,21,22,23,24,25,30,32,33,34,35,36,38,39,40,42,43,47,48,53,54,55,56,59,60,62,63,66,67,73,78,81,84,85,86,87,88,89,90,91,94,97,98],Then:[76,86,91],There:[7,90,92],These:[2,7,8,13,16,17,25,83,84],USE:2,Use:[55,80],Used:42,Useful:[22,52],Uses:22,Using:[3,51,83],WILL:2,WITH:2,With:61,_alpha:25,_beta:25,a_ao:[36,38],a_cent:[9,53],a_coef:[53,57,58],a_i:[9,10,11],a_mo:[36,38],a_oper:[22,57,58],a_operator_two_:[22,57,58],a_x:[9,10,11,53],a_z:[9,10,11],abort:54,about:60,abov:2,abs:[3,7],abs_psi_coef_max:[22,57,58],abs_psi_coef_min:[22,57,58],absenc:[2,15],absolut:[2,9,29,43],ac_oper:[22,57,58],ac_operator_two_:[22,57,58],acad:13,acceler:[5,7,8,22,92],accept:2,access:[2,10,11,39,40,60,85,90,98],accompani:2,accord:[2,13,22,36,39,40,53],account:[13,81],accumul:[39,40],accur:[3,7,15],accuraci:[13,43],achiev:2,acs:3,act:[2,63,64,67,94,98],act_bitmask:[14,57,58],action:[2,34,35,47,78],activ:[0,2,7,14,30,36,40,47,67,93,94,98],adapt:[3,4,6],add:[2,7,15,25,29,39,40,43,53,55,56,66,88,98],add_integrals_to_map:[11,14,40,53,57,58],add_integrals_to_map_erf:[10,14,39,40,53,57,58],add_integrals_to_map_no_exit_34:[11,14,40,53,57,58],add_integrals_to_map_three_indic:[11,14,40,53,57,58],add_poli:[53,57,58],add_poly_multipli:[10,11,53,57,58],add_task_to_taskserv:[54,57,58],add_to_selection_buff:[15,57,58],added:[7,15,56,88],addit:[2,15,55],address:[2,54],advanc:60,advis:2,after:[22,55,64,89],afterward:[63,64],again:[4,6,34,35,47,78],aggreg:2,ago:7,agre:2,agreement:2,alavi:3,alejandro:3,alfa1:25,algebra:13,algorithm:[4,6,15,18,20,22,29,32,34,35,47,53,66,71,78,81,98],ali:3,all:[2,4,5,6,7,9,10,11,13,14,15,16,17,18,21,22,25,29,31,34,35,36,38,39,40,41,43,47,49,50,55,60,61,62,63,64,66,71,73,78,81,84,87,88,89,91,93,94,97,98],alleg:2,alloc:[14,53],allocat:[8,9,10,11,13,14,15,18,20,21,22,24,25,27,31,32,33,35,36,37,38,39,40,42,47,49,50,53],allow:[2,4,6,7,15,22,43,55,81,98],alon:[4,6],along:2,alpha:[7,9,10,11,12,13,14,15,21,22,24,25,27,32,34,35,43,47,53,76,78,84,98],alpha_knowl:[13,57,58],alphabet:1,alreadi:[16,17,53,60,98],also:[2,4,5,6,7,8,15,22,25,29,36,64,72,84,86,98],alter:2,altern:[2,3,86],alwai:[29,41,43,55,63,64,67,94],american:3,among:[2,7],amplitud:3,analysi:[7,72],anderson:7,andrea:3,ang:3,angl:18,angstrom:42,angular:[9,13,44,53],angular_integr:53,angular_quadrature_point:[13,57,58],ani:[2,4,6,7,12,13,25,34,35,46,47,78,85,94,98],anl:1,announc:2,anoth:[2,7,90,92],anouar:[1,3],answer:[5,60],anthoni:[1,3,7],anyon:2,anyth:[2,5],ao_basi:[56,57,98],ao_cart_to_sphe_coef:[8,9,57,58],ao_cart_to_sphe_inv:[9,53,57,58],ao_cart_to_sphe_num:[9,57,58],ao_cart_to_sphe_overlap:[9,57,58],ao_cartesian:[8,9,28,41,57,58],ao_coef:[8,28,41,52,57,58],ao_coef_norm:[8,53,57,58],ao_coef_normalization_factor:[8,57,58],ao_coef_normalization_libint_factor:[8,53,57,58],ao_coef_normalized_ord:[8,53,57,58],ao_coef_normalized_ordered_transp:[8,9,10,11,32,57,58],ao_coef_normalized_ordered_transp_per_nucl:[8,24,57,58],ao_deriv2_i:[9,57,58],ao_deriv2_x:[8,9,42,53,57,58],ao_deriv2_z:[9,57,58],ao_deriv_1_i:[9,57,58],ao_deriv_1_x:[8,9,42,53,57,58],ao_deriv_1_z:[9,57,58],ao_dipole_i:[9,57,58],ao_dipole_x:[8,9,38,42,53,57,58],ao_dipole_z:[9,57,58],ao_effective_one_e_potenti:[25,57,58],ao_effective_one_e_potential_without_kin:[25,57,58],ao_expo:[8,28,41,52,57,58],ao_expo_ord:[8,57,58],ao_expo_ordered_transp:[8,9,10,11,32,57,58],ao_expo_ordered_transp_per_nucl:[8,24,57,58],ao_i:[9,25],ao_in_r:24,ao_integrals_cach:[11,57,58],ao_integrals_cache_max:[11,57,58],ao_integrals_cache_min:[11,57,58],ao_integrals_e_n:9,ao_integrals_erf_cach:[10,11,57,58],ao_integrals_erf_cache_max:[10,57,58],ao_integrals_erf_cache_min:[10,57,58],ao_integrals_erf_map:[10,11,39,57,58],ao_integrals_kinet:9,ao_integrals_map:[11,32,40,57,58],ao_integrals_n_:[8,9,37,38,42,57,58],ao_integrals_n_e_per_atom:[8,9,38,42,57,58],ao_integrals_overlap:9,ao_integrals_pseudo:9,ao_integrals_threshold:[10,11,28,32,39,40,41,57,58],ao_j:9,ao_kinetic_integr:[9,38,57,58],ao_l4:[11,57,58],ao_l:[8,9,11,52,57,58],ao_l_char:[8,57,58],ao_l_char_spac:[8,52,57,58],ao_l_max:[8,57,58],ao_md5:[8,28,36,41,47,57,58,69,74],ao_mono_int:9,ao_nucl:[8,9,10,11,28,32,41,52,57,58],ao_nucl_elec_integr:9,ao_num:[8,9,10,11,21,22,24,25,28,32,34,35,36,37,38,39,40,41,47,52,56,57,58],ao_one_e_int:9,ao_one_e_integr:[32,34,35,47,57,58],ao_one_e_integrals_diag:[9,57,58],ao_ortho_cano_to_ao:[36,57,58],ao_ortho_canon:9,ao_ortho_canonical_coef:[9,36,37,53,57,58],ao_ortho_canonical_coef_inv:[9,36,53,57,58],ao_ortho_canonical_nucl_elec_integr:[9,36,37,57,58],ao_ortho_canonical_num:[9,57,58],ao_ortho_canonical_overlap:[9,57,58],ao_ortho_lowdin:37,ao_ortho_lowdin_coef:[9,32,37,53,57,58],ao_ortho_lowdin_nucl_elec_integr:[9,36,37,57,58],ao_ortho_lowdin_overlap:[9,37,57,58],ao_overlap:[8,9,36,37,38,42,47,53,57,58],ao_overlap_ab:[8,9,10,11,32,39,40,42,53,57,58],ao_overlap_i:[9,57,58],ao_overlap_x:[9,57,58],ao_overlap_z:[9,57,58],ao_potential_alpha_xc:[25,34,35,57,58],ao_potential_beta_xc:[35,57,58],ao_pow:[8,9,10,11,28,32,41,57,58],ao_power_index:[8,57,58],ao_power_ordered_transp_per_nucl:[8,24,57,58],ao_prim_num:[8,9,10,11,24,28,32,41,52,57,58],ao_prim_num_max:[8,57,58],ao_pseudo_grid:44,ao_pseudo_integr:[9,38,57,58],ao_pseudo_integrals_loc:[8,9,42,53,57,58],ao_pseudo_integrals_non_loc:[8,9,42,53,57,58],ao_spread_i:[9,57,58],ao_spread_x:[8,9,38,42,53,57,58],ao_spread_z:[9,57,58],ao_to_mo:[36,38,57,58],ao_two_e_erf_int:[23,35,39,57],ao_two_e_int:57,ao_two_e_integr:[4,6,11,53,57,58],ao_two_e_integral_alpha:[8,9,11,32,34,35,42,47,57,58],ao_two_e_integral_beta:[32,57,58],ao_two_e_integral_erf:[10,53,57,58],ao_two_e_integral_erf_schwartz:[8,10,39,42,57,58],ao_two_e_integral_schwartz:[8,11,32,40,42,57,58],ao_two_e_integral_schwartz_accel:[11,53,57,58],ao_two_e_integral_schwartz_accel_erf:[10,53,57,58],ao_two_e_integrals_erf_in_map:[8,10,28,39,42,53,54,57,58],ao_two_e_integrals_erf_in_map_collector:[10,54,57,58],ao_two_e_integrals_erf_in_map_slav:[10,11,54,57,58],ao_two_e_integrals_erf_in_map_slave_inproc:[10,57,58],ao_two_e_integrals_erf_in_map_slave_tcp:[10,57,58],ao_two_e_integrals_in_map:[8,11,28,32,39,40,41,42,53,54,57,58],ao_two_e_integrals_in_map_collector:[11,54,57,58],ao_two_e_integrals_in_map_slav:[11,54,57,58],ao_two_e_integrals_in_map_slave_inproc:[11,57,58],ao_two_e_integrals_in_map_slave_tcp:[11,57,58],ao_valu:[8,57,58],aos:[8,9,24,37],aos_arrai:[8,24],aos_dsr_vc_alpha_pbe_w:[25,57,58],aos_dsr_vc_beta_pbe_w:[25,57,58],aos_dsr_vx_alpha_pbe_w:[25,57,58],aos_dsr_vx_beta_pbe_w:[25,57,58],aos_dvc_alpha_pbe_w:[25,57,58],aos_dvc_beta_pbe_w:[25,57,58],aos_dvx_alpha_pbe_w:[25,57,58],aos_dvx_beta_pbe_w:[25,57,58],aos_grad_arrai:8,aos_grad_in_r_arrai:[13,24,25,57,58],aos_grad_in_r_array_transp:[24,57,58],aos_grad_in_r_array_transp_xyz:[24,57,58],aos_in_r_arrai:[13,24,25,57,58],aos_in_r_array_transp:[24,57,58],aos_lapl_arrai:8,aos_lapl_in_r_arrai:[13,24,57,58],aos_lapl_in_r_array_transp:[24,57,58],aos_sr_vc_alpha_lda_w:[13,24,25,57,58],aos_sr_vc_alpha_pbe_w:[13,24,25,57,58],aos_sr_vc_beta_lda_w:[25,57,58],aos_sr_vc_beta_pbe_w:[25,57,58],aos_sr_vx_alpha_lda_w:[25,57,58],aos_sr_vx_alpha_pbe_w:[25,57,58],aos_sr_vx_beta_lda_w:[25,57,58],aos_sr_vx_beta_pbe_w:[25,57,58],aos_sr_vxc_alpha_lda_w:25,aos_transp:8,aos_valu:8,aos_vc_alpha_lda_w:[13,24,25,57,58],aos_vc_alpha_pbe_w:[13,24,25,57,58],aos_vc_beta_lda_w:[25,57,58],aos_vc_beta_pbe_w:[25,57,58],aos_vx_alpha_lda_w:[25,57,58],aos_vx_alpha_pbe_w:[25,57,58],aos_vx_beta_lda_w:[25,57,58],aos_vx_beta_pbe_w:[25,57,58],aos_vxc_alpha_lda_w:25,aos_vxc_alpha_pbe_w:25,api:[56,98],appear:1,append:28,appendix:60,applencourt:[1,3],appli:[2,7,15,22,23,43,49,53],applic:[2,22,54,92],applli:43,apply_excit:[22,57,58],apply_hol:[15,22,57,58],apply_particl:[15,22,57,58],apply_rot:[53,57,58],approach:[3,4,6,7,30],appropri:[2,35],approx:[5,7],approx_dbl:[53,57,58],approxim:15,apr:3,april:2,apt:5,arbitrari:[4,6,22],architectur:[5,86],archiv:[5,92],aren:7,argonn:1,argument:[28,43,55,61],aris:2,around:13,arrai:[9,13,14,18,22,31,38,42,53,56],arxiv:[3,7],ask:[2,5,13,92,95],assaraf:3,assign:55,associ:[2,7,13,91],assum:[2,15,16,17,18,43],asynchron:5,atom:[3,4,6,8,9,10,11,13,36,42,44,93,98],atom_numb:13,atomic_radii:42,attach:[2,8],attempt:2,attract:[9,38],aug:[0,3],author:2,auto:[16,17,97],autoconf:5,autom:60,automat:[2,13,55,60,76,84,93,98],automaticali:42,aux_quant:[21,57,76],avail:[4,6,13,14,18,22,83,85,88,91,92],averag:[22,75,81,84],avoid:[2,7,84,89,94],avx2:5,avx:5,awai:2,awar:39,axi:8,ayer:7,aymer:3,b_00:11,b_01:11,b_10:11,b_center:[9,53],b_coef:[53,57,58],b_x:[9,10,11,53],b_y:[9,10,11],b_z:[9,10,11],back:91,backtick:55,backup:5,bad:18,balanc:2,ban:15,bannedorb:15,bar:7,barri:1,barth:3,barycentric_electronic_energi:[15,22,57,58],base:[2,3,4,6,7,21,32,34,35,47],basenam:55,bash:[5,97,98],basi:[0,3,4,6,8,9,10,11,12,21,22,24,25,32,35,36,38,39,40,47,53,68,76,77,84,87,98],basic:[4,6,47,98],bat:[5,62],bath:[15,83],becaus:[2,55,60,90],beck:[13,42],becke_numerical_grid:[24,57],been:[2,4,5,6,7,15,16,17,29,53,54,91,98],befor:[5,18,22,61,63,64,73,92,98],begin:[36,60],begin_doc:[55,60],behavior:60,believ:2,belong:[7,14,30,40],below:[2,5,15,62,89,98],benali:[1,3],benchmark:3,bender:7,bennet:1,berf:[25,57,58],besid:[4,6],best:[2,7],beta1:25,beta2:25,beta3:25,beta4:25,beta:[9,10,11,12,14,21,22,24,25,27,32,34,35,47,53,76,78,84],better:84,between:[3,9,10,11,15,21,22,25,35,42,43,53,55,88],bias:7,bielctron:11,big_array_coulomb_integr:[22,36,40,50,57,58],big_array_exchange_integr:[40,57,58],bilinear:22,bin:[5,55],binari:[2,5,14,55,90],bind:[54,56],binom:[53,57,58],binom_func:[53,57,58],binom_int:[22,53,57,58],binom_int_transp:[53,57,58],binom_transp:[53,57,58],binomi:53,bit:[14,15,16,17,22],bit_kind:[14,22,31,43,49,56],bit_kind_s:14,bit_kind_shift:14,bitmak:14,bitmask:[18,22,39,40,56,57],bitmask_cas_routin:14,bitmasks_bit_kind:56,bitmasks_modul:14,bitmasks_n_int:56,bitmasks_n_mask_ca:56,bitmasks_n_mask_gen:56,bitmasks_routin:14,bitstr:[14,22,43],bitstring_to_hexa:[14,57,58],bitstring_to_list:[14,22,39,40,57,58],bitstring_to_list_ab:[15,16,17,22,57,58],bitstring_to_list_in_select:[15,57,58],bitstring_to_str:[14,39,40,57,58],bla:5,blank:[55,88],block:55,blondel:3,bodi:[2,12,21,22,25,32,76,84],boggio:3,bond:3,boron:88,boston:2,both:[0,2,7,18,29,66,71],bottleneck:[4,6],boundari:11,box:85,bring:2,broadcast:[14,41],broadcast_chunks_bit_kind:[14,57,58],broadcast_chunks_doubl:[41,57,58],broadcast_chunks_integ:[41,57,58],broadcast_chunks_integer8:[41,57,58],buf:15,buffer:[10,11,15,22,43],buffer_i:[10,11,39,40],buffer_s:43,buffer_valu:[10,11,39,40],build:[5,13,22,25,47,56,60],build_fock_tmp:[14,15,16,17,22,57,58],builder:60,built:[4,6,13,16,17,22],bytauta:7,c0_weight:[15,16,17,22,57,58,66],c_00:11,c_0:22,c_alpha:25,c_center:9,c_f_pointer:[18,53],c_i:[7,22],c_j:22,c_new:53,c_old:53,c_pert:43,c_x:[10,11],c_y:[10,11],c_z:[10,11],cach:[10,11,39,40],cache_map_realloc:[10,11,39,40],caffarel:[1,3,7],calcul:[3,4,6,7,8,9,10,11,12,14,15,16,17,21,22,23,25,29,32,34,35,38,47,48,53,56,60,63,64,66,67,75,76,78,81,83,84,92,94],call:[2,7,8,9,10,11,14,15,16,17,18,22,24,25,28,29,32,33,35,36,37,38,39,40,41,43,47,52,53,54,63,64,65,66,69,70,71,72,73,74,75,76,77,78,79,92,93],calmip:0,can:[2,4,5,6,7,9,12,13,14,16,17,18,21,30,34,35,38,40,47,53,55,56,60,61,63,64,66,68,76,78,80,83,84,85,86,88,89,90,91,92,94,97,98],canadian:3,cancel:95,cannot:[2,13],canon:[9,36,37,53],carbon:93,care:55,carlo:[3,15],carri:2,cart:88,cart_to_sphe_0:[8,57,58],cart_to_sphe_1:[8,9,57,58],cart_to_sphe_2:[8,9,57,58],cart_to_sphe_3:[8,9,57,58],cart_to_sphe_4:[8,9,57,58],cart_to_sphe_5:[8,9,57,58],cart_to_sphe_6:[8,9,57,58],cart_to_sphe_7:[8,9,57,58],cart_to_sphe_8:[8,9,57,58],cart_to_sphe_9:[8,9,57,58],cartesian:[8,9,88],cas:56,cas_bitmask:[14,22,28,41,57,58],cassd:30,caus:2,ccl:13,ccsd:[4,6],celestino:3,cell:13,cell_function_beck:[13,57,58],center:[8,9,13,42],center_of_mass:[42,57,58],central:14,certain:[2,13],cfg:[5,80],ch002:3,champ:83,chandler:1,chang:[2,7,53,61,84,86,89],charact:[8,18,22,23,28,36,42,43,54,55],character:[7,36],charg:[2,13,42,44,88,91],charl:7,check:[28,34,35,38,47,53,55,61,78,89],check_coherence_funct:[35,57,58,69,74],check_mem:[15,18,53,57,58],checksum:36,chem:[3,7,83],chemic:[3,7,88],chemistri:[3,4,6,7,9,38],chemphi:7,chi:8,chi_i:[8,9],chi_j:9,chi_k:36,chimi:1,choic:[2,47],choos:[2,47,81],chosen:[7,14,15,47,56,93],chq:95,christoph:13,chronolog:28,chunk:[14,41],ci_eigenvector:[18,57,58],ci_electronic_energi:[14,15,18,20,22,40,43,53,57,58,66],ci_energi:[15,18,22,28,41,42,43,57,58,66],ci_s2:[18,57,58],cid:7,cipsi:[3,4,6,7,29,57,66,71],circumst:2,cis:[29,57,58,64,66,81,82],cisd:[4,6,7,22,29,57,58,66,82],citat:13,cjc:3,claim:2,claudia:3,clean:[28,92,95],clear:2,clear_ao_erf_map:[10,57,58],clear_ao_map:[11,57,58],clear_bit_to_integ:[14,57,58],clear_mo_erf_map:[39,57,58],clear_mo_map:[40,57,58],click:2,client:[10,11],clock:0,clone:[5,59],close:[88,89],closed_shell_ref_bitmask:[14,57,58],closer:86,cluster:[3,4,6],cnr:1,code:[2,4,5,6,13,15,57,60,83,91],coef:[8,15,22],coef_hf_selector:[14,22,40,49,50,57,58],coef_in:22,coef_out:22,coef_pert_buff:43,coeffici:[8,9,18,22,36,37,43,44,50,53],coher:84,collabor:[4,6],collect:[2,10,11,18,60],collector:[22,54],color:89,column:[7,18,19,22,53],com:[4,5,6,91],combin:[9,16,17],come:[2,32,81,97],comma:55,command:[2,5,28,30,55,60,62,63,78,85,86,88,89,90,91,92,94,96,98],commit:[2,53,61],common:[32,34,35,47,78],commun:[3,54],commut:47,comp:[5,7],compar:[3,7,81],comparison:7,compel:2,compil:[2,5,56,59,60,80,85,90,91],complet:[2,4,6,56,87,97],complex:3,complianc:2,compon:[2,22,24,25,32,34,35,44],compos:22,compound:3,compress:5,comptc:[3,7],comput:[0,1,3,9,10,11,12,13,18,21,22,25,29,33,34,35,39,40,42,43,47,53,54,60,63,64,66,68,76,77,78,81,88,98],computation:[3,7],compute_ao_integrals_erf_jl:[10,11,57,58],compute_ao_integrals_jl:[11,57,58],compute_ao_two_e_integr:[11,57,58],compute_ao_two_e_integrals_erf:[10,57,58],concentr:13,concern:2,condit:[2,66],condon:[3,7],config:[5,80],configur:[3,4,6,15,23,29,56,63,64,66,82],conflict:90,connect:[16,17,22,43,54],connect_to_taskserv:[54,57,58],connected_to_ref:[22,57,58],connected_to_ref_by_mono:[22,57,58],consequ:[2,7],consequenti:2,consid:[2,4,6,15,16,17,18,22,29],consider:[4,6],consist:[2,14,25,36,55,62],conspicu:2,constant:[3,8,14,25,53],constantli:2,constitut:2,constraint:87,construct:[3,26],contact:2,contain:[2,4,5,6,8,12,13,14,16,17,18,22,23,24,25,28,32,34,35,39,40,41,42,47,53,55,56,59,60,71,73,85,86,88,89,90,91,92,98],content:[2,14,89],contest:2,context:54,contract:18,contradict:2,contrari:7,contrast:2,contribut:[1,2,3,7,13,15,22,29,32,39,40,43,49,98],contributionswith:39,control:[2,3,13,56,60],conv:[71,98],convei:2,convent:[4,6,8,10,11,36,39,40,57,88,89],converg:[3,7,12,18,26,34,35,47,56,71,78,81,98],convers:13,convert:8,convert_output_to_ezfio:97,coon:2,coordin:[8,9,13,38,42,98],coordinant:13,copi:[2,5,22,36,59,85,90,91],copy_h_apply_buffer_to_wf:[15,16,17,22,53,57,58],copy_psi_bilinear_to_psi:[22,57,58],copyright:2,core:[0,4,5,6,14,22,25,36,39,40,44,47,63,64,67,88,91,93,94,98],core_bitmask:[14,57,58],core_energi:[14,38,40,42,57,58,67],core_energy_erf:[14,38,39,42,57,58],core_fock_oper:[14,36,40,57,58,67],core_fock_operator_erf:[14,36,39,57,58],core_inact_act_bitmask_4:[14,40,57,58],core_inact_act_virt:14,core_inact_virt_bitmask:[14,57,58],core_quant:40,core_quantities_erf:39,correct:[2,4,6,33,66,73],correctli:53,correl:[3,7,23,25,32,43,50,84],correlation_energy_ratio_max:[15,28,41,43,57,58],correlation_funct:[23,25,35,57,58],correspond:[2,5,7,8,12,18,22,25,54,56,65,66,75,77,84,89,91],cos:9,cost:[2,7],could:[2,7],coulomb:[18,35],count:2,countri:2,coupl:[3,4,6,22,25],cours:[2,7],court:2,cov:88,coval:88,cover:2,cpu:[18,28],cpu_tim:[18,28,39,40,53],crash:[34,35,47,78],creat:[5,10,11,22,29,32,34,35,39,40,47,56,60,61,78,88,89,90,91],create_excit:22,create_ezfio:97,create_guess:[32,36,47,57,58,69,74,78],create_microlist:[14,22,43,57,58],create_minilist:[22,43,57,58],create_minilist_find_previ:[22,43,57,58],create_selection_buff:[15,53,57,58],create_wf_of_psi_bilinear_matrix:[22,57,58],criteria:81,criterion:[7,15,81],cryptokit:5,cst:53,csubset:15,ct5004252:3,cu2:3,cucl2:3,cucl4:3,cup:7,cure:3,current:[4,6,7,9,10,11,12,13,14,15,18,22,29,36,43,53,54,56,60,62,77,84,95,97,98],curs:7,curv:[0,3],customarili:2,cut:10,d_00:11,d_i:[7,50],d_x:[9,10,11],d_y:[9,10,11],d_z:[9,10,11],dager:22,dagger:[22,36,38,84],damag:2,damp:[12,21,76],damping_for_rs_dft:[21,57,58],damping_rs_dft:21,damping_scf:[28,36,47,57,58],danger:2,dash:3,data:[2,42,53,60,87,89,92,98],data_energy_proj:[12,28,41,57,58],data_energy_var:[12,28,41,57,58],data_one_e_dm_alpha_mo:[12,21,28,36,41,57,58,76],data_one_e_dm_beta_mo:[12,21,28,36,41,57,58,76],databas:[15,29,34,35,36,47,60,78,84,86,87,88],date:2,daudei:7,davdison:18,david:[1,3],davidson:[7,15,19,20,22,57,81,95,98],davidson_collector:[18,57,58],davidson_converg:[18,53,57,58],davidson_criterion:[18,57,58],davidson_diag_hjj_sjj:[18,28,53,57,58],davidson_diag_hs2:[18,57,58],davidson_dress:[18,57],davidson_parallel:18,davidson_pull_result:[18,57,58],davidson_push_result:[18,57,58],davidson_run_slav:[18,54,57,58],davidson_slave_inproc:[18,57,58],davidson_slave_tcp:[15,18,57,58],davidson_slave_work:[18,57,58],davidson_sze_max:[18,28,41,57,58],davidson_undress:57,dberfda:[25,57,58],dble_fact:[53,57,58],dble_fact_even:[53,57,58],dble_fact_odd:[53,57,58],dble_logfact:[53,57,58],ddci:[7,14],ddfact2:[53,57,58],ddx:24,ddy:24,ddz:24,deadwood:7,deal:91,debug:11,debug_det:[14,22,57,58],debug_spindet:[14,57,58],dec:[3,7],decid:2,decis:2,declar:55,decod:22,decode_exc:[22,43,57,58],decode_exc_spin:[22,57,58],decomposit:22,decreas:7,dedic:[4,6],defect:2,defin:[5,7,10,11,14,18,21,22,23,30,31,32,36,38,39,40,42,43,44,45,47,48,80,84,86,88,89],definit:[2,3,7,21,34,35,47,54],degre:[11,22,31,50,53],degree_max_gener:[14,22,31,57,58],degree_max_integration_lebedev:[53,57,58],del:[63,64,67,94],del_bitmask:[14,57,58],delet:[36,94],delete_selection_buff:[15,57,58],deloc:3,delta:[10,11],delta_:[71,84],delta_e_per_selector:[50,57,58],deni:[2,3],denomin:15,densiti:[3,4,6,12,21,22,23,24,25,32,75,76,84],density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:[24,57,58],density_for_dft:[23,57,58,69,74,76],density_matrix:22,depend:[2,15,25,55,80],deprec:22,deriv:[2,9,13,24,25],derivative_knowles_funct:[13,57,58],describ:[8,13,27],descript:[2,5,7,80,87],design:[2,4,6],desir:[7,16,17,29,65],det1:[15,22],det2:22,det:[0,15,22],det_1:22,det_2:22,det_alpha_norm:[22,57,58],det_beta_norm:[22,57,58],det_buff:[22,43],det_in:22,det_inf:[22,57,58],det_out:22,det_pert:[22,43],det_ref:[22,43],det_search_kei:[22,57,58],det_to_occ_pattern:[14,15,22,57,58],detail:[2,13,60,85],detcmp:[22,57,58],deteq:[22,57,58],determi:[22,43],determin:[0,3,4,6,7,12,14,15,16,17,18,21,25,29,30,31,33,35,43,47,49,50,51,56,57,63,64,65,66,72,73,81,84,86,89,95,98],determinants_bitmask:22,determinist:[3,4,6,15],dets_in:18,develop:[2,4,6,7,91],developp:[4,6],deviat:72,dft:[4,6,13,21,23,24,25,35,76,87],dft_keyword:57,dft_type:[23,57,58],dft_utils_in_r:57,dft_utils_one_:57,dgemm:[18,36,38,47,53],dgemv:[24,36],dgeqr2:53,dgeqrf:53,dgesvd:53,dgetrf:53,dgetri:53,diag_algorithm:[18,22,57,58],diag_h_mat_elem:[22,57,58],diag_h_mat_elem_fock:[22,57,58],diag_h_mat_elem_one_:[22,57,58],diag_s_mat_elem:[22,57,58],diag_wee_mat_elem:[22,57,58],diagon:[7,15,18,22,43,50,53,81,84,95,98],diagonal_h_matrix_on_psi_det:[14,22,27,57,58],diagonalization_hs2_dress:18,diagonalize_ci:[15,18,43,57,58],diagonalize_fock:47,diagonalize_h:[52,57,58,82],diatom:7,dice:83,diff:61,differ:[2,4,6,12,15,22,43,55,60,71,81],difficulti:81,diffus:3,dii:[34,35,47,56,78],dim:[9,10,11,53],dim_dii:47,dim_in:18,dim_list_act_orb:[14,57,58],dim_list_core_orb:[14,57,58],dim_list_del_orb:[14,57,58],dim_list_inact_orb:[14,57,58],dim_list_virt_orb:[14,57,58],dim_psicoef:22,dimens:[7,13,14,18,22,53],dimensions_integr:8,dimsneion:53,dipol:9,directli:[2,8,25,56,86],directori:[5,28,32,34,35,36,43,47,56,59,60,62,63,66,73,78,85,87,88,89,91,92,94,97,98],disabl:5,discard:[63,64],disclaim:2,disconnect:[7,54],disconnect_from_taskserv:[54,57,58],disconnect_from_taskserver_st:[54,57,58],discret:13,disk:[9,10,11,38,39,40,42],disk_access_nuclear_repuls:[28,41,42,57,58],disk_based_davidson:[18,28,41,57,58],displai:[0,2,61,88,89,92,97],disregard:[63,64],distanc:[42,88],distinguish:2,distribut:[0,2,3,13,15,18,90],distributed_davidson:[15,18,28,41,57,58,66,73],dm_a:24,dm_b:24,dm_dft_alpha_beta_and_all_aos_at_r:[24,57,58],dm_dft_alpha_beta_at_r:[24,57,58],dm_in_r:24,dmitri:13,do_ddci:[29,57,58],do_direct_integr:[11,28,32,39,40,41,57,58],do_mono_excit:[22,57,58],do_only_1h1p:[15,29,57,58],do_pseudo:[9,28,38,41,44,57,58],do_pt2:[15,28,33,41,43,57,58,66],doc:[56,75],document:[2,29,56,60,81,84,86,89,98],doe:[2,5,12,25,34,35,40,47,78,98],doesn:[60,81],doi:[3,7],doing:[5,7],dokl:13,dokladi:13,domin:[63,64],don:[1,55],done:[7,12,13,15,21,36,54,60,98],donor:2,dorg2r:53,dorgqr:53,doubl:[3,7,8,9,10,11,13,14,15,16,17,18,20,21,22,24,25,28,31,32,33,34,35,36,37,38,39,40,42,43,47,49,50,53,55,64],double_exc_bitmask:[14,22,57,58],double_index_selector:[50,57,58],doubli:[14,22,63,64,67,94],down:27,download:[5,80,85,91],downsid:7,dphi:[9,53],dpol:[25,57,58],dpold:[25,57,58],dpoldd:[25,57,58],dr_radial_integr:[13,57,58],dress:[3,18,19,20,26],dress_relative_error:26,dress_zmq:57,dressed_column_idx:[18,22,57,58],dressing_column_:[20,57,58],dressing_column_h:[18,20,22,57,58],dressing_st:18,driven:[4,6,7],driver:98,dscal:53,dset_ord:[18,53,57,58],dset_order_big:[53,57,58],dsort:[15,16,17,36,53,57,58],dswap:18,dsyev:53,dsyevd:53,dsymv:24,dsysvx:47,dtheta:[9,53],dtranspos:[18,53,57,58],due:[4,6,81,90],dummi:[43,88],dump_ao_integr:[11,57,58],dump_ao_integrals_erf:[10,57,58],dump_mo_integr:[40,57,58],duplic:22,dure:[18,47,56,60],dynam:3,e_0:[18,22],e_2_pert:43,e_2_pert_buff:43,e_corr_double_onli:[50,57,58],e_corr_per_selector:[50,57,58],e_corr_second_ord:[50,57,58],e_corr_selector:50,e_correlation_dft:[25,34,35,57,58],e_exchange_dft:[25,34,35,57,58],e_n:[22,43],e_ref:43,e_var:33,e_xc:25,e_xc_gener:25,each:[2,8,13,15,22,24,33,34,35,47,50,60,75,78,81,88,89],easi:[5,7],easili:[4,6,7,55],ec_lda:[25,57,58],ec_lda_sr:[25,57,58],ec_only_lda_sr:[25,57,58],ec_pbe_onli:[25,57,58],ec_pbe_sr:[25,57,58],ecd:25,ecdd:25,echo:[5,55],echo_err:55,eclr:25,ecorrlr:[25,57,58],ecpw:[25,57,58],ecz:25,eczd:25,edit:86,editor:[86,89,98],effect:[2,3,4,6,25,44,95],effective_one_e_potenti:[25,57,58],effective_one_e_potential_without_kin:[25,57,58],effective_pot:25,effici:[3,4,6,7],egin:[4,6,25,91],ei_handl:56,eig:36,eigenfunct:22,eigenst:[4,6,15,18,63,64,98],eigenvalu:[18,25,42,47,53],eigenvalues_fock_matrix_ao:[9,47,57,58],eigenvector:[18,42,47,53,98],eigenvectors_fock_matrix_ao:[47,57,58],eigenvectors_fock_matrix_mo:[14,36,47,57,58],eigevalu:53,eigvalu:53,eigvector:53,either:[2,63,64,80],elctron:[9,38],elec_alpha_num:[14,15,16,17,21,22,25,27,28,36,39,40,41,47,57,58,67],elec_beta_num:[14,21,22,25,27,28,36,41,47,57,58,67],elec_num:[15,22,25,27,28,50,57,58,67],elec_num_tab:[27,57,58],electron:[0,2,3,4,6,7,8,9,10,11,14,18,21,22,25,34,35,38,39,40,47,53,57,63,64,67,68,76,78,79,84,88,93,98],electronic_energi:43,element:[7,9,10,11,18,22,39,40,42,43,50,53,84,88,93],element_mass:[42,57,58],element_nam:[41,42,52,57,58],els:2,emmanuel:[1,3],emphasi:5,employ:2,empti:22,enabl:5,encourag:[4,6,60],end:[2,54,60,92],end_doc:[55,60],end_parallel_job:[15,18,53,54,57,58],end_zmq_pair_socket:[54,57,58],end_zmq_pull_socket:[54,57,58],end_zmq_push_socket:[10,11,15,18,54,57,58],end_zmq_sub_socket:[54,57,58],end_zmq_to_qp_run_socket:[10,11,15,18,54,57,58],energet:43,energi:[3,7,9,12,16,17,18,22,25,26,29,32,33,34,35,38,39,40,42,43,47,50,56,60,69,71,74,81,86,98],energy_c:[25,57,58],energy_c_lda:[25,57,58],energy_c_pb:[25,57,58],energy_iter:[28,33,41,57,58],energy_pt2:29,energy_sr_c_lda:[25,57,58],energy_sr_c_pb:[25,57,58],energy_sr_x_lda:[13,24,25,57,58],energy_sr_x_pb:[13,24,25,57,58],energy_x:[25,35,57,58],energy_x_lda:[13,24,25,57,58],energy_x_pb:[13,24,25,57,58],enforc:2,enlarg:[15,98],enough:[7,18],enter:[5,81,98],entir:[2,7],entiti:60,entri:[10,11,39,40],env:[5,55],environ:[4,5,6,15,28,62,86,89,90],eps:98,epstein:[4,6,7,15,43],epstein_nesbet:43,epstein_nesbet_2x2:43,epstein_nesbet_2x2_no_ci_diag:43,equal:[7,43,81],equat:[7,13,25],equival:[2,53,97],erf0:[53,57,58],erf:[9,10,25,39,79],eri:[11,57,58],eri_erf:[10,57,58],eric:3,ernest:7,error:[3,7,15,26,43,47,55,56,73,94],error_:33,error_matrix_dii:47,especi:[4,6],essenti:[7,28],estim:[7,15,98],etc:[5,23,36,42,53,59,87],eval:5,evalu:[8,24],evangelisti:7,even:[2,7,64],event:2,eventu:66,ever:2,everi:[2,15],everyon:2,everyth:[18,22,36,47,98],everywher:55,eviron:97,ex_lda:[25,57,58],ex_lda_sr:[25,57,58],ex_pbe_sr:[25,57,58],ex_pbe_sr_onli:[25,57,58],exact:[13,35],exampl:[2,5,7,13,14,15,22,47,54,55,56,59,60,85,88,93,94,98],example_becke_numerical_grid:[13,57,58],example_bitmask:[14,57,58],example_determin:[14,22,57,58],example_determinants_psi_det:[22,57,58],example_repositori:91,exc:[14,22],exc_degree_per_selector:[14,22,49,50,57,58],exc_max:43,exc_sr_lda:25,exc_sr_pb:25,exce:29,except:[2,7,40,89,93],exchang:[2,22,23,25,32,35],exchange_funct:[23,25,35,57,58],excit:[0,3,4,6,7,14,15,16,17,22,31,50,63,64,66,72],exclud:2,exclus:2,excus:2,execpt:42,exectu:64,execut:[2,47,54,55,62,63,64,85,91],exercis:2,exist:[4,6,39,40,55,56,60,88],exit:[7,18,53,55,88,89,95],exp:[9,10,11,53],expand:15,expans:55,expect:[9,18,22,25,29,63,93,98],expected_s2:[16,17,18,22,29,57,58,63,64,65,66,81],expens:[7,68],explain:60,explan:[13,85],explicit:[2,7,9,11],explicitli:[35,55],expon:[8,44],express:[2,4,5,6,8,15,22,36,42],expressli:2,ext_modul:85,ext_repo:85,extend:[2,47],extens:55,extent:2,extern:[7,15,59,80,83,91,98],extra:[7,32,55],extra_e_contrib_dens:[32,34,35,47,57,58],extract:[5,7,65,75,89],extrapol:[33,47,53,56,98],extrapolate_data:[53,57,58],extrapolate_fock_matrix:[47,57,58],extrapolated_energi:[22,33,53,57,58],extrpol:15,ezfio:[15,28,34,60,63,64,65,66,67,68,71,72,73,75,76,77,78,79,84,86,87,88,89,92,94],ezfio_dir:[87,88,89,92,93,94,95,97],ezfio_fil:57,ezfio_filenam:[10,11,14,18,22,27,28,32,33,36,39,40,41,42,52,57,58,67,70,71],ezfio_get_determinants_bit_kind:22,ezfio_get_determinants_n_int:22,ezfio_get_determinants_psi_det:22,ezfio_get_hartree_fock_energi:15,ezfio_get_iterations_energy_iter:52,ezfio_get_iterations_n_det_iter:52,ezfio_get_iterations_n_it:52,ezfio_get_iterations_pt2_iter:52,ezfio_has_hartree_fock_energi:15,ezfio_has_mo_basis_mo_coef:32,ezfio_interfac:56,ezfio_nam:56,ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf:10,ezfio_set_ao_two_e_ints_io_ao_two_e_integr:10,ezfio_set_aux_quantities_data_one_e_dm_alpha_mo:52,ezfio_set_aux_quantities_data_one_e_dm_beta_mo:52,ezfio_set_determinants_bit_kind:22,ezfio_set_determinants_mo_label:22,ezfio_set_determinants_n_det:22,ezfio_set_determinants_n_int:22,ezfio_set_determinants_n_st:22,ezfio_set_determinants_psi_coef:22,ezfio_set_determinants_psi_det:22,ezfio_set_fci_energi:29,ezfio_set_fci_energy_pt2:29,ezfio_set_hartree_fock_energi:[32,47],ezfio_set_iterations_energy_iter:33,ezfio_set_iterations_n_det_iter:33,ezfio_set_iterations_n_it:33,ezfio_set_iterations_pt2_iter:33,ezfio_set_mo_basis_ao_md5:36,ezfio_set_mo_basis_mo_coef:36,ezfio_set_mo_basis_mo_label:36,ezfio_set_mo_basis_mo_num:36,ezfio_set_mo_basis_mo_occ:36,ezfio_set_mo_one_e_ints_io_mo_integrals_e_n:75,ezfio_set_mo_one_e_ints_io_mo_integrals_kinet:75,ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo:75,ezfio_set_mo_one_e_ints_io_mo_one_e_integr:75,ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf:39,ezfio_set_mo_two_e_ints_io_mo_two_e_integr:[39,75],ezfio_set_spindeterminants_bit_kind:22,ezfio_set_spindeterminants_n_det:22,ezfio_set_spindeterminants_n_det_alpha:22,ezfio_set_spindeterminants_n_det_beta:22,ezfio_set_spindeterminants_n_int:22,ezfio_set_spindeterminants_n_st:22,ezfio_set_spindeterminants_psi_coef_matrix_column:22,ezfio_set_spindeterminants_psi_coef_matrix_row:22,ezfio_set_spindeterminants_psi_coef_matrix_valu:22,ezfio_set_spindeterminants_psi_det_alpha:22,ezfio_set_spindeterminants_psi_det_beta:22,ezfio_set_work_empti:[10,11,39,40],ezfio_work_dir:[18,28,57,58],f77_zmq:5,f77_zmq_free:5,f77zmq:5,f90:[10,11,14,39,40,56],f_function_beck:[13,57,58],f_integr:[53,57,58],f_shell_13:43,f_shell_8:[16,17],f_template_102:50,f_template_1291:22,f_template_144:22,f_template_261:53,f_template_293:53,f_template_305:43,f_template_315:53,f_template_347:53,f_template_379:22,f_template_412:53,f_template_440:22,f_template_457:18,f_template_500:22,f_template_564:22,f_template_631:18,f_template_644:53,f_template_97:41,facil:[1,90],facilit:26,fact2:53,fact:[7,53,57,58],fact_inv:[53,57,58],fact_k:53,fact_p:[10,11],fact_q:[10,11],factor:[8,21,22,53],failur:2,faith:55,fals:[8,11,15,18,22,29,40,44,47,64,66],familiar:60,far:15,farnaz:7,fast:[4,6,7,10,11,39,40],faster:[15,22,81],fci:[0,4,6,7,16,17,33,53,55,57,58,63,64,81,82,83,84,92,98],fci_natorb:86,fcidump:[52,57,58,82,83],featur:[4,6,13,14,22],feb:[3,7],fee:2,fermion:22,fert:3,fetch:[10,11,39,40],few:[83,85],fh1:[16,17],fh2:[16,17],fifth:2,file:[1,2,5,8,9,10,11,13,14,15,16,17,18,20,21,22,23,24,25,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,47,49,50,52,53,54,55,56,60,61,67,70,71,80,84,86,87,88,89,90,91,92,98],file_lock:[28,53,57,58],filenam:[10,11,39,40,53],filippi:3,fill:[22,43,87],fill_buffer_doubl:[15,22,57,58],fill_h_apply_buffer_no_select:[15,16,17,22,57,58],fill_h_apply_buffer_select:[22,43,57,58],filter:[7,18,22],filter_connect:[22,57,58],filter_connected_i_h_psi0:[22,57,58],filter_not_connect:[22,57,58],final_grid_point:[13,24,25,57,58],final_weight_at_r:[13,57,58],final_weight_at_r_vector:[13,57,58],find:[9,34,35,38,42,53,78,93],find_hol:14,find_rot:[53,57,58],first:[4,6,7,22,28,43,48,53,72,86,88,91,93,98],fit:[2,15,55,98],fix:[3,10,11,39,40,43],flag:[49,61,62,81],flip:22,floor:2,flore:3,fluorin:3,fly:[7,11,15],fock:[3,4,6,14,16,17,22,31,32,34,35,39,40,47,49,50,51,56,60,78],fock_diag:22,fock_diag_tmp:[15,16,17,22,43],fock_matrix:47,fock_matrix_alpha_no_xc_ao:[35,57,58],fock_matrix_ao:[32,36,38,47,57,58],fock_matrix_ao_:47,fock_matrix_ao_alpha:[9,32,34,35,47,57,58,63,64,69,73,74,78],fock_matrix_ao_beta:[32,57,58],fock_matrix_beta_no_xc_ao:[35,57,58],fock_matrix_diag_mo:[47,57,58],fock_matrix_dii:47,fock_matrix_energi:[34,35,57,58],fock_matrix_hf:[32,47],fock_matrix_k:34,fock_matrix_mo:[14,36,43,47,57,58],fock_matrix_mo_alpha:[32,36,47,57,58],fock_matrix_mo_beta:[32,36,47,57,58],fock_matrix_rs_k:35,fock_operator_closed_shell_ref_bitmask:[14,22,36,38,40,57,58],fock_wee_closed_shel:[14,22,36,40,57,58],focu:5,folder:[12,21,29,64,65,67,68,72,73,75,76,79,86],follow:[1,2,5,7,9,11,16,17,34,35,47,53,56,66,78,85,87,88,97],forbid:2,forbidden:55,forc:[16,17,22,81],form:[2,22,90],formal:3,formaldehyd:7,format:[14,22,28,42,53,55,60,71,88,98],formul:[4,6,7],formula:[13,53,55],fortran77:13,fortran:[13,55,60,98],found:[2,53,56,60],found_dupl:22,foundat:2,four_idx_transform:[52,57,58,82],fps_spf_matrix_ao:[9,47,57,58],fps_spf_matrix_mo:[36,47,57,58],frac:[7,8,9,15,18,22,36,38,39,43],fraction:[22,49],framework:[4,6],fran:[3,7],franc:1,franklin:2,free:[2,10,11,39,40],freedom:[2,4,6],fresg:60,fresh:[5,78],friendli:86,from:[2,3,4,6,7,8,9,10,11,12,13,14,15,18,22,28,32,34,35,36,38,39,40,42,47,48,50,54,63,64,67,68,72,75,76,81,84,87,88,89,91,97,98],frozen:[0,94,98],frozen_orb_scf:[28,41,47,57,58],fs1:[16,17],fs2:[16,17],fsf:2,full:[2,4,6,7,15,29,31,60,66,87,88,98],full_ijkl_bitmask:[14,22,36,57,58],full_ijkl_bitmask_4:[14,39,40,57,58],fulli:[3,22,60],fulllist:22,fullmatch:[15,22],fullnam:2,functgion:87,fundament:24,funni:72,further:[2,63,64,76],futur:84,g0d:[25,57,58],g0dd:[25,57,58],g0f:[25,57,58],g_i:9,g_j:9,galbraith:1,gama:[10,11,53],gamb:53,gamess:[4,6,83,87,88],gamma_:8,gammcf:53,gammln:[53,57,58],gammp:[53,57,58],gamser:53,garniron:[1,3,7],gasperich:[1,3],gather:87,gau:87,gauleg:[11,57,58],gauleg_t2:[8,10,11,57,58],gauleg_w:[11,57,58],gauss:[11,13],gauss_legendr:11,gaussian:[10,11,44,53,83,87,88],gaussian_product:[53,57,58],gaussian_product_x:[53,57,58],gave:[16,17],gcf:[53,57,58],gdb:92,gdd:25,gen:[15,88],genci:0,gener:[2,4,5,6,7,9,13,14,15,16,17,18,22,25,30,31,37,43,48,51,53,56,60,64,84,98],general_primitive_integr:[11,53,57,58],general_primitive_integral_erf:[10,11,53,57,58],generate_all_alpha_beta_det_product:[22,57,58],generate_h_appli:[16,17],generators_bitmask:[14,15,16,17,28,41,57,58],generators_bitmask_restart:[14,28,41,57,58],generators_ca:[48,57],generators_ful:57,geograph:2,geometri:[3,83,87,88],get:[2,10,11,18,22,43,50,54,98],get_all_spin_doubl:[22,57,58],get_all_spin_doubles_1:[22,57,58],get_all_spin_doubles_2:[22,57,58],get_all_spin_doubles_3:[22,57,58],get_all_spin_doubles_4:[22,57,58],get_all_spin_doubles_n_int:[22,57,58],get_all_spin_singl:[22,57,58],get_all_spin_singles_1:[18,22,57,58],get_all_spin_singles_2:[18,22,57,58],get_all_spin_singles_3:[18,22,57,58],get_all_spin_singles_4:[18,22,57,58],get_all_spin_singles_and_doubl:[22,57,58],get_all_spin_singles_and_doubles_1:[18,22,57,58],get_all_spin_singles_and_doubles_2:[18,22,57,58],get_all_spin_singles_and_doubles_3:[18,22,57,58],get_all_spin_singles_and_doubles_4:[18,22,57,58],get_all_spin_singles_and_doubles_n_int:[18,22,57,58],get_all_spin_singles_n_int:[18,22,57,58],get_ao_erf_map_s:[10,57,58],get_ao_map_s:[11,57,58],get_ao_two_e_integr:[11,40,57,58],get_ao_two_e_integral_erf:[10,11,57,58],get_ao_two_e_integrals_erf:[10,39,57,58],get_ao_two_e_integrals_erf_non_zero:[10,11,57,58],get_ao_two_e_integrals_non_zero:[11,57,58],get_d0:[15,22,40,57,58],get_d1:[15,22,40,57,58],get_d2:[15,57,58],get_double_excit:[22,57,58],get_double_excitation_spin:[22,57,58],get_excit:[22,43,57,58],get_excitation_degre:[22,43,57,58],get_excitation_degree_spin:[15,22,57,58],get_excitation_degree_vector:[22,57,58],get_excitation_degree_vector_double_alpha_beta:[22,57,58],get_excitation_degree_vector_mono:[22,57,58],get_excitation_degree_vector_mono_or_exchang:[22,57,58],get_excitation_degree_vector_mono_or_exchange_verbos:[14,22,57,58],get_excitation_spin:[22,57,58],get_index_in_psi_det_alpha_uniqu:[22,57,58],get_index_in_psi_det_beta_uniqu:[22,57,58],get_index_in_psi_det_sorted_bit:[22,57,58],get_invers:[53,57,58],get_mask_phas:[15,57,58],get_mo_erf_map_s:[39,57,58],get_mo_map_s:[40,57,58],get_mo_two_e_integr:[15,40,57,58],get_mo_two_e_integral_erf:[11,39,57,58],get_mo_two_e_integrals_coulomb_ii:[11,40,57,58],get_mo_two_e_integrals_erf:[11,39,57,58],get_mo_two_e_integrals_erf_coulomb_ii:[11,39,57,58],get_mo_two_e_integrals_erf_exch_ii:[11,39,57,58],get_mo_two_e_integrals_erf_i1j1:[11,39,53,57,58],get_mo_two_e_integrals_erf_ij:[11,39,53,57,58],get_mo_two_e_integrals_exch_ii:[11,40,57,58],get_mo_two_e_integrals_i1j1:[11,40,53,57,58],get_mo_two_e_integrals_ij:[11,40,53,57,58],get_mono_excit:[22,57,58],get_mono_excitation_from_fock:[22,57,58],get_mono_excitation_spin:[22,57,58],get_occupation_from_det:[22,57,58],get_phas:[22,57,58],get_phase_bi:[15,57,58],get_phasemask_bit:[22,57,58],get_pseudo_invers:[53,57,58],get_s2:[18,22,57,58],get_task_from_taskserv:[54,57,58],get_tasks_from_taskserv:[54,57,58],get_two_e_integr:[11,40,57,58],get_uj_s2_ui:[22,57,58],get_unit_and_open:28,getenv:54,getmobil:[14,22,43,57,58],getopt:[5,55],getunitandopen:[28,57,58],gfortran:[5,80],gfprint:87,gga:[23,25],gga_sr_type_funct:[25,57,58],gga_type_funct:[25,57,58],gigabyt:53,giner:[1,3,7],git:[5,53,61,91],gitbook:60,github:[5,59],githubusercont:5,gitlab:[4,5,6,59,91],give:[2,4,6,8,13,14,15,22,36],give_all_aos_and_grad_and_lapl_at_r:[8,36,57,58],give_all_aos_and_grad_at_r:[8,24,36,57,58],give_all_aos_at_r:[8,24,36,57,58],give_all_aos_at_r_old:[8,57,58],give_all_erf_kl_ao:[9,57,58],give_all_mos_and_grad_and_lapl_at_r:[8,36,57,58],give_all_mos_and_grad_at_r:[8,36,57,58],give_all_mos_at_r:[8,36,57,58],give_explicit_poly_and_gaussian:[10,11,53,57,58],give_explicit_poly_and_gaussian_doubl:[53,57,58],give_explicit_poly_and_gaussian_x:[53,57,58],give_polynom_mult_center_x:[10,11,57,58],give_polynomial_mult_center_one_:[9,53,57,58],give_polynomial_mult_center_one_e_erf:[9,53,57,58],give_polynomial_mult_center_one_e_erf_opt:[9,53,57,58],given:[2,8,15,22,47,61,88,94,97],glibc:90,gln:53,global:[12,76,91],gnomovis:2,gnu:[2,5,55],gnuplot:98,goal:[2,4,6,15],going:[72,91],good:[29,64,81],gov:1,gpw:[25,57,58],gqj:55,grad_aos_arrai:24,grad_aos_dsr_vc_alpha_pbe_w:[25,57,58],grad_aos_dsr_vc_beta_pbe_w:[25,57,58],grad_aos_dsr_vx_alpha_pbe_w:[25,57,58],grad_aos_dsr_vx_beta_pbe_w:[25,57,58],grad_aos_dvc_alpha_pbe_w:[25,57,58],grad_aos_dvc_beta_pbe_w:[25,57,58],grad_aos_dvx_alpha_pbe_w:[25,57,58],grad_aos_dvx_beta_pbe_w:[25,57,58],grad_dm_a:24,grad_dm_b:24,grad_rho_a_2:25,grad_rho_a_b:25,grad_rho_ab_to_grad_rho_oc:[25,57,58],grad_rho_b_2:25,grad_rho_c_2:25,grad_rho_o_2:25,grad_rho_o_c:25,gradienst:24,gradient:[8,24,25],grant:2,grati:2,grd_rho_a_2:25,grd_rho_a_b:25,grd_rho_b_2:25,greatest:2,grid:[13,24,44],grid_beck:13,grid_becke_vector:13,grid_points_per_atom:[13,24,57,58],grid_points_radi:[13,57,58],grid_type_sgn:[13,57,58],ground:[0,3,4,6,7,15,16,17,22,64,71,72],group:[13,52],gser:[53,57,58],guarante:[2,54],guess:[16,17,18,29,32,34,35,37,47,63,64,66,77,78],guid:2,gzip:5,h0_type:[15,43,57,58],h2o:[87,92],h_appli:[16,17,22,43],h_apply_buffer_alloc:[14,15,16,17,22,43,53,57,58],h_apply_buffer_lock:[22,57,58],h_apply_ci:[16,57,58],h_apply_cis_diexc:[16,57,58],h_apply_cis_diexcorg:[16,57,58],h_apply_cis_diexcp:[16,57,58],h_apply_cis_monoexc:[16,57,58],h_apply_cisd:[17,57,58],h_apply_cisd_diexc:[17,57,58],h_apply_cisd_diexcorg:[17,57,58],h_apply_cisd_diexcp:[17,57,58],h_apply_cisd_monoexc:[17,57,58],h_core:[9,25,37,38],h_core_guess_routin:37,h_jj:18,h_matrix_all_det:[14,18,22,40,57,58],h_matrix_ca:[14,22,40,57,58],h_pert_diag:[22,43],h_s2_u_0_nstates_openmp:[18,53,57,58],h_s2_u_0_nstates_openmp_work:[18,57,58],h_s2_u_0_nstates_openmp_work_1:[18,22,57,58],h_s2_u_0_nstates_openmp_work_2:[18,22,57,58],h_s2_u_0_nstates_openmp_work_3:[18,22,57,58],h_s2_u_0_nstates_openmp_work_4:[18,22,57,58],h_s2_u_0_nstates_openmp_work_n_int:[18,22,57,58],h_s2_u_0_nstates_zmq:[18,53,54,57,58],h_s2_u_0_two_e_nstates_openmp:[18,53,57,58],h_s2_u_0_two_e_nstates_openmp_work:[18,57,58],h_s2_u_0_two_e_nstates_openmp_work_1:[18,22,57,58],h_s2_u_0_two_e_nstates_openmp_work_2:[18,22,57,58],h_s2_u_0_two_e_nstates_openmp_work_3:[18,22,57,58],h_s2_u_0_two_e_nstates_openmp_work_4:[18,22,57,58],h_s2_u_0_two_e_nstates_openmp_work_n_int:[18,22,57,58],hacker:2,hackmey:7,hall:47,hamiltonian:[3,4,6,9,15,18,22,25,26,38,43,65],hand:[60,86],handi:7,handl:[55,98],hartre:[3,4,6,14,16,17,22,25,31,32,47,49,50,51,56,60,78],hartree_fock:[47,56,57,63,98],has:[2,4,6,7,18,36,53,54,55,61,81,84,85,89,97,98],hat:[7,9,15,22,43,98],have:[0,1,2,4,5,6,7,10,11,13,15,16,17,29,39,40,54,55,60,63,64,66,67,81,84,91,93,95,98],hcn:98,hcore:47,hcore_guess:[36,37,57,58],hdoubl:22,heap:53,heap_dsort:[53,57,58],heap_dsort_big:[53,57,58],heap_i2sort:[53,57,58],heap_i2sort_big:[53,57,58],heap_i8sort:[53,57,58],heap_i8sort_big:[53,57,58],heap_isort:[53,57,58],heap_isort_big:[53,57,58],heap_sort:[53,57,58],heap_sort_big:[53,57,58],heat:[15,83],heidar:7,held:2,help:[4,6,25,61,80,88,89,90,92],helper:[14,15,50],henc:[15,34,35,47,78],here:[2,5,7,9,10,11,38,39,40,60,88],herebi:2,herein:2,hereinaft:2,hermit:[53,57,58],hexadecim:14,hf_bitmask:[14,22,31,57,58],hf_energi:[9,32,42,47,57,58,60],hf_exchang:[23,57,58],hf_one_electron_energi:[32,57,58],hf_two_electron_energi:[32,57,58],hierarch:98,hierarchi:98,high:5,higher:[34,35,47,78],highest:36,highli:3,hij:22,hjj:22,hmono:22,holder:2,hole:[7,14,16,17,22,94],hole_1:[16,17],hole_2:[16,17],hole_mask:15,home:89,hope:2,host:[59,85],how:[2,4,5,6,13,14,15,22],howev:[2,7],hpc:90,http:[2,3,4,5,6,7,13,85,91],hub:97,huckel:47,huckel_guess:[32,36,47,57,58],human:[71,86],huron:7,hxc:25,hybrid:[3,4,6,7,15,35],hydrid:7,hydrogen:[42,88],hyperfin:3,hypothet:2,i2radix_sort:[39,40,53,57,58],i2set_ord:[53,57,58],i2set_order_big:[53,57,58],i2sort:[53,57,58],i8radix_sort:[39,40,53,57,58],i8radix_sort_big:[53,57,58],i8set_ord:[53,57,58],i8set_order_big:[53,57,58],i8sort:[15,22,53,57,58],i_ao:9,i_bitmask_gen:[14,16,17,57,58],i_compon:9,i_f:[10,11],i_flip:22,i_gen:[14,15],i_gener:[15,16,17,22,43],i_h_hf_per_selector:[50,57,58],i_h_j:[15,22,43,57,58],i_h_j_double_alpha_beta:[18,22,57,58],i_h_j_double_spin:[18,22,57,58],i_h_j_mono_spin:[18,22,57,58],i_h_j_mono_spin_one_:[22,57,58],i_h_j_one_:[22,57,58],i_h_j_s2:[22,57,58],i_h_j_two_:[22,57,58],i_h_j_verbos:[22,57,58],i_h_psi:[22,43,57,58],i_h_psi_arrai:22,i_h_psi_minilist:[22,43,57,58],i_hol:[14,22],i_ok:22,i_ord:53,i_part:14,i_particl:[14,22],i_phys:14,i_s2_psi_arrai:22,i_s2_psi_minilist:[22,57,58],i_stat:24,i_unit_output:52,i_wee_j_mono:[18,22,57,58],i_x1:[10,11],i_x1_new:[10,11,57,58],i_x1_pol_mult:[11,57,58],i_x1_pol_mult_a1:[11,53,57,58],i_x1_pol_mult_a2:[11,53,57,58],i_x1_pol_mult_one_:[9,53,57,58],i_x1_pol_mult_recur:[11,53,57,58],i_x2_new:[11,57,58],i_x2_pol_mult:[11,53,57,58],i_x2_pol_mult_one_:[9,53,57,58],ian:87,ibm:5,idea:7,ident:[9,37],identif:7,identifi:2,idx:22,idx_ca:[22,57,58],idx_kei:22,idx_microlist:22,idx_minilist:[22,43],idx_non_ca:[22,57,58],iend:18,illustr:[13,14,22,98],imax:18,imin:18,immedi:7,implement:[2,3,4,6,7,34,35,47,78],impli:2,implicit:[5,60],impos:2,improv:[3,7,47,55],inabl:2,inaccur:2,inact:[14,36,40,94],inact_bitmask:[14,57,58],inact_bitmasl:14,inact_virt_bitmask:[14,57,58],inc:2,incident:2,includ:[2,4,5,6,8,13,14,16,17,30,31,47,51,60,81],incompat:84,incorpor:[2,3],increas:[8,13,55,81,98],inde:[38,60],indent:55,independ:2,index:[7,8,13,14,15,18,22,36,39,40,50,68],index_det_sav:22,index_final_point:[13,57,58],index_final_points_revers:[13,57,58],index_holes_bitmask:[14,57,58],index_particl_bitmask:[14,57,58],indic:[2,10,11,13,22,39,40,53,91],indirectli:2,individu:2,induc:[2,4,6],inequ:[10,11],inertia:42,inertia_tensor:[42,57,58],inertia_tensor_eigenvalu:[42,57,58],inertia_tensor_eigenvector:[42,53,57,58],inform:[2,24,60,72],infring:2,infti:[9,13,53],ingredi:[4,6],inidic:[14,15,22],init:5,initi:[14,15,18,22,28,34,35,36,41,47,78],initialize_bitmask_to_restart_on:[14,57,58],initialize_mo_coef_begin_iter:[36,47,57,58],initialize_pt2_e0_denomin:[15,57,58],inproc:54,input:[5,8,18,22,24,25,53,60,88,89,91,97],input_bimask:14,input_dens:21,insert:53,insert_into_ao_integrals_erf_map:[10,57,58],insert_into_ao_integrals_map:[11,57,58],insert_into_mo_integrals_erf_map:[39,57,58],insert_into_mo_integrals_map:[40,57,58],insertion_dsort:[53,57,58],insertion_dsort_big:[53,57,58],insertion_i2sort:[53,57,58],insertion_i2sort_big:[53,57,58],insertion_i8sort:[53,57,58],insertion_i8sort_big:[53,57,58],insertion_isort:[53,57,58],insertion_isort_big:[53,57,58],insertion_sort:[53,57,58],insertion_sort_big:[53,57,58],insid:[7,60],insight:3,instal:[2,59,80,85,90,91],instanc:[4,6,13,30,92],instead:[2,7,47,55,64],instruct:[5,60,97],int_0:53,int_:[9,53],int_erf_3_index:[36,39,57,58],int_erf_3_index_exc:[39,57,58],int_gaus_pol:[9,57,58],intact:2,integ:[8,9,10,11,13,14,15,18,22,27,28,31,33,36,39,40,41,42,43,49,50,53,54,56,88],integr:[2,4,6,7,8,9,10,11,13,22,25,34,35,38,39,40,47,53,68,78,79,84],integrale_new:[11,57,58],integrale_new_erf:[10,11,57,58],integrals_3_index:40,integrals_ao:9,integrals_erf_in_map_slav:10,integrals_in_map_slav:11,integration_radi:13,intel:[5,55],intend:[2,30,31],intens:7,intent:[2,43],inter:60,interact:[2,3,4,6,9,10,15,22,25,29,35,38,39,63,64,66,86],interchang:2,interest:[2,9,15,25,38,66],interfac:[2,5,8,44,54,56],intermedi:[3,72],intern:[7,15,98],internet:90,interplai:3,interpret:22,introduc:[2,7],ints_erf_3_index:39,inv_int:[53,57,58],inv_selectors_coef_hf:[50,57,58],inv_selectors_coef_hf_squar:[50,57,58],invalid:[2,84],invari:13,invers:[9,13,42,53],invert:89,invok:28,involv:[9,11],io_ao_integrals_e_n:[9,28,41,57,58],io_ao_integrals_kinet:[9,28,41,57,58],io_ao_integrals_overlap:[9,28,41,57,58],io_ao_integrals_pseudo:[9,28,41,57,58],io_ao_one_e_integr:[9,28,41,57,58,69,74],io_ao_two_e_integr:[11,28,41,57,58,79],io_ao_two_e_integrals_erf:[10,28,41,57,58],io_mo_integrals_e_n:[28,38,41,57,58],io_mo_integrals_kinet:[28,38,41,57,58],io_mo_integrals_pseudo:[28,38,41,57,58],io_mo_one_e_integr:[28,38,41,57,58,69,74],io_mo_two_e_integr:[28,40,41,57,58,68,79],io_mo_two_e_integrals_erf:[28,39,41,57,58],iorb:22,iorder:53,iorder_p:[10,11],iorder_q:[10,11],iproc:[10,11,15,18,22,43],iproc_in:[16,17],iradix:53,iradix_sort:[39,40,53,57,58],iradix_sort_big:[53,57,58],irangl:22,irp:[5,8,9,10,11,13,14,15,16,17,18,20,21,22,23,24,25,27,28,29,31,32,33,34,35,36,37,38,39,40,41,42,43,47,49,50,52,53,54,55,56],irp_ind:55,irpf90:[4,6,60],irpf90_path:5,irsamc:1,is_a_1h1p:[14,57,58],is_a_1h2p:[14,57,58],is_a_1h:[14,57,58],is_a_1p:[14,57,58],is_a_2h1p:[14,57,58],is_a_2h:[14,57,58],is_a_2p:[14,57,58],is_a_two_holes_two_particl:[14,57,58],is_connected_to:[22,57,58],is_connected_to_by_mono:[22,57,58],is_i_in_virtu:[14,57,58],is_in_wavefunct:[22,57,58],is_spin_flip_poss:[22,57,58],is_the_hole_in_det:[14,57,58],is_the_particl_in_det:[14,57,58],is_zmq_slav:[54,57,58,66,73],iset_ord:[53,57,58],iset_order_big:[53,57,58],ishift:[18,54],isiz:[22,53],isort:[15,53,57,58],isotrop:3,ispin:[14,22],issu:2,istart:18,istat:[22,24,71],istep:18,item:2,iter:[0,7,15,18,26,34,35,36,47,57,78,98],iteration_scf:47,ith:[8,9,13,14,22,24,37,53],its:[2,7,24,32,61,62],itself:[2,7,68],iunit:[28,53],j_ao:9,j_ij:[39,40],jacquemin:3,jame:[2,7],jan:3,jastrow:3,jcp:[13,42],jctc:3,jean:[3,7],jeziorski:[3,4,6],job:[54,92],journal:[3,7,13],jrangl:[22,36],jth:[8,9,13,24,36,37],judgment:2,jul:[3,7],julien:[1,3],jun:[3,7],june:2,jussieu:1,just:[5,84,86,91,98],k_ij:[39,40],keep:[2,7,36,98],kei:[8,14,22,97],kept:[7,49],kernel:2,kevin:[1,3],key1:22,key2:22,key_i:22,key_in:[14,16,17,22],key_j:22,key_mask:[16,17,22,43],key_out:22,key_prev:[16,17],keys_tmp:[18,22],keyword:[13,16,17,21,23,29,34,35,47,78,84,86,87,91],kin_ao_int:9,kin_mo_int:38,kind:[2,7,14],kindli:13,kinet:[9,25,38],klau:7,know:[2,7,55,60],knowl:[7,13],knowles_funct:[13,57,58],known:[7,84],kohn:[4,6,32,34,35],kohn_sham:[47,57,69,74],kohn_sham_r:57,krangl:36,ks_energi:[34,57,58],ks_eneri:34,ks_scf:[21,25,34,57,58,82],kth:[14,24],l_in:15,l_to_charat:[8,57,58],l_x:53,l_y:53,l_z:53,label:[13,22,28,36,42],laboratoir:1,laikov:13,laimuti:7,langl:[7,9,15,18,22,38,39,43,50,84],languag:[2,5,55],lapack:[5,22],lapack_diag:[18,36,53,57,58],lapack_diagd:[53,57,58],laplacian:24,larg:[4,6,53,86,89,92],larger:7,largest:[7,43,49],last:[13,15,53],late:7,later:2,latest:[5,96],latex:55,law:2,lcpq:5,lct:1,lda:[14,23,25,36,41,53],lda_ao:[36,38],lda_mo:[36,38],ldb:53,ldc:53,ldr:53,ldu:53,ldvt:53,ldx:53,leadership:1,least:[2,14,66],leav:47,lebedev:[13,53],left:[8,84,93],leftmost:[18,53],legal:2,legendr:11,lemi:3,length:55,less:[4,6,7,15,86,88],lesser:2,let:91,letter:7,level:[34,35,47,53,78],level_shift:[28,32,34,35,41,47,57,58,63,64,69,73,74,78],levi:25,liabl:2,lib:[5,56],libf77zmq:5,libint:8,librari:[2,4,5,6,54,60,83,87,90],libsodium:5,libzmq:5,license:2,licensor:2,life:[4,6],ligand:3,like:[2,5,7,14,16,17,29,63,64,66,92,94],limit:[2,4,6,33,53,90,92],line:[2,5,28,55,60,62,88,97],linear_algebra:53,link:[2,60,85,91],linux:5,list:[1,7,8,14,15,22,50,54,56,60,85,88,91,92],list_act:[14,57,58],list_act_revers:[14,57,58],list_cor:[14,36,57,58],list_core_inact_act:[14,36,57,58],list_core_inact_act_revers:[14,57,58],list_core_revers:[14,57,58],list_del:[14,57,58],list_del_revers:[14,57,58],list_inact:[14,36,39,40,47,57,58,67],list_inact_revers:[14,57,58],list_supported_typ:56,list_to_bitstr:[14,57,58],list_virt:[14,57,58],list_virt_revers:[14,57,58],lithium:93,lmax:88,load:[5,46,97],load_ao_integr:[11,57,58],load_ao_integrals_erf:[10,57,58],load_mo_integr:[40,57,58],load_mo_integrals_erf:[39,57,58],local:[9,36,44,55,59,88,91],locat:[5,22,91],lock:[22,28],log:13,logfact2:53,logfact:[53,57,58],logic:[10,11,14,15,22,28,29,39,40,41,54],longer:55,loo:[1,3,7],look:[22,86],loop:7,lorenzo:[1,3],loss:2,lot:[5,7,72],low:7,lowdin:77,lower:[43,53],lower_exp_v:[9,53],lowercas:[53,54,55,57,58],lowest:[16,17,18,36,53,63,64,65,66],lpha:22,m_knowl:[13,57,58],machin:[2,89,90],made:[2,94],madelin:1,magnitud:7,mai:[2,5,18,60,81],mail:2,main:[4,6,10,12,13,14,16,17,20,22,23,24,29,34,35,47,54,55],maintain:1,major:[2,22],make:[2,4,5,6,7,60,81,83,86,96,98],make_s2_eigenfunct:[15,16,17,22,28,57,58],make_selection_buffer_s2:[15,22,53,57,58],malrieu:[3,7],man:97,manag:5,mandatori:88,mani:[2,10,11,22,25,39,40,63,64,84,91],manipul:14,manual:[13,60],map:[7,10,11,13,18,39,40,53],map_append:[10,11],map_deinit:[10,11,39,40],map_funct:53,map_get:[10,11,39,40],map_get_mani:[39,40],map_integr:[11,40],map_integrals_erf:[10,39],map_load_from_disk:[53,57,58],map_merg:[39,40],map_modul:[10,11,39,40],map_save_to_disk:[10,39,53,57,58],map_sort:[10,11,39,40,53],map_typ:[10,11,39,40],map_upd:[39,40],mar:3,markov:13,martial:3,mask:[14,15,16,17],mask_ijk:40,mask_ijkl:[39,40],mass:42,massiv:[4,6],master:[5,18,54],mat:15,match:[18,53],math:[8,9,13],mathemat:[13,55],mathrm:88,mathtt:25,matric:[12,75],matrix:[7,8,9,12,18,21,22,25,32,34,35,36,37,38,43,47,50,53,63,64,75,77,84,88],max:[8,10,11,22,31,36,39,40],max_degree_exc:[14,22,57,58],max_dim_dii:[28,41,47,56,57,58],max_exc_pert:[43,57,58],maximum:[8,22,26,29,44,47,53,55,56,81],maxval:8,md5:[8,36],mean:[2,60,86,91],meant:47,measur:[0,15],medium:2,meet:2,melvyn:7,memo:31,memori:[4,6,7,10,11,18,34,35,39,40,47,53,78],memory_of_doubl:[53,57,58],memory_of_int:[53,57,58],mention:55,menu:2,merchant:2,mere:2,merg:15,merge_selection_buff:[15,53,57,58],messag:[5,54,55,61,80,90],meta:55,metal:3,method:[4,5,6,7,12,14,15,16,17,34,35,47,51,78,98],methodolog:[4,6],michel:[1,3,7],micro:18,microlist:22,might:[24,39,91],million:[15,98],min:[10,11,22,36,39,40],minf:15,minilist:[22,43],minim:[5,15],minimum:[13,22],minut:5,miss:[5,7],mix_mo_jk:[36,57,58],mmap:[18,53],mo_:77,mo_as_eigvectors_of_mo_matrix:[28,32,36,37,47,53,57,58],mo_as_svd_vectors_of_mo_matrix:[28,36,53,57,58],mo_as_svd_vectors_of_mo_matrix_eig:[22,28,36,53,57,58],mo_basi:[34,35,47,57,69,74],mo_bi_integr:40,mo_bi_integrals_erf:39,mo_class:[14,28,36,40,41,57,58,67],mo_coef:[9,21,22,25,28,32,36,37,38,39,40,41,47,52,57,58,63,64,69,73,74,77,78],mo_coef_begin_iter:[36,57,58],mo_coef_in_ao_ortho_basi:[9,36,57,58],mo_coef_transp:[24,36,39,40,57,58],mo_dipole_i:[38,57,58],mo_dipole_x:[9,36,38,57,58],mo_dipole_z:[38,57,58],mo_guess:57,mo_guess_typ:[28,32,41,47,57,58],mo_i:38,mo_in_r:24,mo_integrals_cach:[11,40,57,58],mo_integrals_cache_max:[40,57,58],mo_integrals_cache_max_8:[40,57,58],mo_integrals_cache_min:[36,40,57,58],mo_integrals_cache_min_8:[40,57,58],mo_integrals_e_n:38,mo_integrals_erf_cach:[11,39,57,58],mo_integrals_erf_cache_max:[39,57,58],mo_integrals_erf_cache_min:[36,39,57,58],mo_integrals_erf_map:[11,25,36,39,57,58],mo_integrals_kinet:38,mo_integrals_map:[11,15,22,25,36,40,50,57,58,67],mo_integrals_map_erf:39,mo_integrals_n_:[9,22,25,36,38,57,58],mo_integrals_n_e_per_atom:[9,36,38,57,58],mo_integrals_pseudo:38,mo_integrals_threshold:[28,39,40,41,57,58,67],mo_j:38,mo_kinetic_integr:[9,22,25,36,38,57,58],mo_label:[22,28,32,36,37,38,41,47,57,58,69,74,77,78],mo_mono_int:38,mo_num:[9,14,15,16,17,21,22,24,25,28,36,37,38,39,40,41,43,47,52,57,58,69,74],mo_occ:[22,28,36,41,47,57,58,69,74,75],mo_one_e_int:38,mo_one_e_integr:[15,22,32,36,37,39,40,57,58,67],mo_ortho_lowdin:37,mo_overlap:[9,36,38,57,58],mo_pseudo_grid:44,mo_pseudo_integr:[9,36,38,57,58],mo_spread_i:[38,57,58],mo_spread_x:[9,36,38,57,58],mo_spread_z:[38,57,58],mo_to_ao:[38,57,58],mo_to_ao_no_overlap:[38,57,58],mo_two_e_erf_int:57,mo_two_e_int:57,mo_two_e_int_erf_jj:[36,39,57,58],mo_two_e_int_erf_jj_anti:[39,57,58],mo_two_e_int_erf_jj_anti_from_ao:[39,57,58],mo_two_e_int_erf_jj_exchang:[39,57,58],mo_two_e_int_erf_jj_exchange_from_ao:[39,57,58],mo_two_e_int_erf_jj_from_ao:[9,10,36,39,57,58],mo_two_e_integr:[4,6,40,57,58],mo_two_e_integral_erf:[39,57,58],mo_two_e_integral_jj_from_ao:[9,11,36,39,40,57,58],mo_two_e_integrals_erf_in_map:[10,11,14,25,28,36,39,53,57,58],mo_two_e_integrals_erf_index:[39,57,58],mo_two_e_integrals_in_map:[11,14,15,16,17,18,22,25,28,36,40,41,50,53,57,58,66,67,68,73],mo_two_e_integrals_index:[39,40,57,58],mo_two_e_integrals_jj:[22,36,39,40,57,58],mo_two_e_integrals_jj_anti:[39,40,57,58],mo_two_e_integrals_jj_anti_from_ao:[39,40,57,58],mo_two_e_integrals_jj_exchang:[39,40,57,58],mo_two_e_integrals_jj_exchange_from_ao:[39,40,57,58],mo_two_e_integrals_vv_anti_from_ao:[40,57,58],mo_two_e_integrals_vv_exchange_from_ao:[40,57,58],mo_two_e_integrals_vv_from_ao:[9,11,14,36,40,57,58],mobil:22,mode:[2,28,62,86],model:[10,23,47],modif:2,modifi:[1,2,5,14,36,60,89,97,98],modify_bitmask:14,modify_bitmasks_for_hol:[14,57,58],modify_bitmasks_for_hole_in_out:[14,57,58],modify_bitmasks_for_particl:[14,57,58],modul:[2,4,5,6,8,10,12,13,15,16,17,18,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,42,44,45,46,47,51,52,56,60,63,76,85,89,91,97,98],module_scf_util:32,molden:[52,57,58,82,83],molecul:[0,3,7,42,43,88,98],molecular:[4,6,36,83,87],moller:43,moller_plesset:43,moment:27,momentum:44,monika:3,monkhorst:[3,4,6],mono:[22,35,38],mono_excitation_we:[22,57,58],mono_excitations_bielec:22,mont:[3,15],moor:1,more:[2,7,13,15,24,54,85,89,98],moroni:3,mos:[9,36,37,67],mos_arrai:36,mos_grad_arrai:36,mos_grad_in_r_arrai:[13,24,57,58],mos_grad_in_r_array_transp:24,mos_in_r:36,mos_in_r_arrai:[13,24,57,58],mos_in_r_array_transp:[24,57,58],mos_lapl_arrai:36,mos_lapl_in_r_arrai:[13,24,57,58],mos_lapl_in_r_array_transp:24,most:[2,9,15,22,24,25,38,77,85,97,98],mostli:[13,60],mountain:3,mous:2,move:5,mp2:[4,6],mpi:[14,57],mpi_bit_kind:[14,57,58],mpi_initi:[18,28,41,57,58],mpi_mast:[11,14,15,18,22,28,31,33,36,40,41,42,49,50,53,54,57,58],mpi_print:[15,41,57,58],mpi_rank:[15,41,57,58],mpi_siz:[41,57,58],mpirun:97,mrcc:45,mrpt:[4,6,45],msync:53,mu_erf:[10,23,25,28,35,39,41,57,58],mu_erf_dft:[25,57,58,69,74],mu_in:9,much:[7,22,63,64],multi:[3,4,6,21,23,25,29,63,64,75,81],multiconfigur:7,multipl:[4,6,10,11,29,39,40,54,60,63,64,81,88],multipli:53,multiply_poli:[9,10,11,53,57,58],multirefer:[3,7],munmap:18,must:[2,47,55],mxn:53,my_plugin:59,n_act_orb:[14,57,58],n_alpha:[22,24],n_aos_max:[8,57,58],n_beta:24,n_cas_bitmask:[14,22,28,41,57,58],n_core_inact_act_orb:[14,57,58],n_core_inact_orb:[14,57,58],n_core_orb:[14,15,28,36,39,40,41,47,57,58,67],n_core_orb_alloc:[14,57,58],n_data:53,n_del_orb:[14,57,58],n_det:[15,16,17,18,20,22,28,31,33,36,41,43,49,53,56,57,58,66,71],n_det_:33,n_det_alpha_uniqu:[22,57,58],n_det_beta_uniqu:[22,57,58],n_det_ca:[22,57,58],n_det_gener:[15,16,17,22,28,31,41,43,49,50,57,58],n_det_iter:[28,33,41,57,58],n_det_max:[15,22,28,29,41,57,58,66],n_det_max_ful:[22,28,41,57,58],n_det_non_ca:[22,57,58],n_det_print_wf:[22,28,41,57,58,86],n_det_selector:[15,22,28,31,41,43,49,50,57,58],n_doubl:22,n_double_exc_bitmask:[22,57,58],n_double_selector:[50,57,58],n_elec:25,n_element:[14,15,22],n_fulllist:22,n_generators_bitmask:[14,15,28,41,57,58],n_generators_bitmask_restart:[14,28,41,57,58],n_in:15,n_inact_orb:[14,57,58],n_inact_orb_alloc:[14,57,58],n_int:[14,15,16,17,18,22,28,31,36,39,40,41,43,49,50,56,57,58],n_integr:[10,11,39,40],n_it_max_dressed_ci:26,n_it_scf_max:[28,41,47,57,58],n_iter:[15,28,33,41,57,58],n_kei:22,n_mask_ca:56,n_mask_gen:56,n_microlist:22,n_minilist:[22,43],n_occ_pattern:[22,57,58],n_occ_pattern_:33,n_past_in:22,n_points_final_grid:[13,24,25,57,58],n_points_grid_per_atom:[13,57,58],n_points_integration_angular:[13,24,57,58],n_points_integration_angular_lebedev:[53,57,58],n_points_radial_grid:[13,24,57,58],n_pt:[10,11],n_pt_in:[9,11],n_pt_max_i_x:[8,57,58],n_pt_max_integr:[8,9,10,11,32,57,58],n_pt_out:[9,11,53],n_pt_sup:[11,57,58],n_sel:15,n_select:[22,43],n_singl:22,n_single_exc_bitmask:[22,57,58],n_st:[18,22,33,43],n_st_diag:18,n_st_diag_in:18,n_state:[15,16,17,18,20,21,22,24,25,28,29,31,33,41,43,49,50,52,57,58,63,64,65,66,73,81],n_states_diag:[15,18,28,41,57,58,81],n_task:[15,54],n_virt_orb:[14,57,58],n_virt_orb_alloc:[14,57,58],n_x:8,n_z:8,nai_pol_mult:[9,57,58],nai_pol_mult_erf:[9,57,58],nai_pol_mult_erf_ao:[9,57,58],name:[2,8,23,28,36,42,54,55,56,59,60,61,62,87,88,91,92],name_in:54,natur:[7,22,36,63,64,75,81],ndet:[22,43,89],ndet_max:22,ndetsav:22,necessari:[2,12,13,15,66,87,98],necessarili:18,neci:83,need:[2,5,8,9,10,11,13,14,15,16,17,18,20,21,22,23,24,25,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,46,47,49,50,52,53,54,56,59,60,63,64,65,66,67,68,69,70,71,72,73,74,75,76,79,85,87,92,98],needed_modul:91,neg:86,nesbet:[4,6,7,15,43],nest:55,net:[5,13],network:5,neuscamman:3,never:[55,60,63,64,67,94],nevertheless:13,new_nam:61,new_parallel_job:[15,18,53,54,57,58],new_siz:22,new_zmq_pair_socket:[54,57,58],new_zmq_pull_socket:[54,57,58],new_zmq_push_socket:[54,57,58],new_zmq_sub_socket:[54,57,58],new_zmq_to_qp_run_socket:[54,57,58],next:13,nh2:0,nichola:7,nicola:3,ninja:[60,85,91],nint:[14,15,18,22,43],ninth:13,nmax:53,nmax_coef:22,nmax_kei:22,no_ivvv_integr:[28,40,41,57,58],no_vvv_integr:[28,40,41,57,58],no_vvvv_integr:[28,40,41,57,58],nodal:3,node:[0,3,13],nois:81,non:[9,10,11,13,44,90],non_zero_int:[10,11],noncommerci:2,none:[9,10,11,38,39,40,42,60,84],nonetheless:7,nonrelativist:3,norm:[7,15,22,49],norm_:33,norm_l3:22,norm_pert:22,normal:[2,5,8,18,22,36,42,53,57,58,72],notat:14,note:[7,9,13,15,38,53,64,81],noth:[2,7],notic:[2,7],notin:7,notion:7,nov:3,novemb:7,now:[59,85,91,98],nproc:[10,11,15,18,22,53,57,58],nstate:22,ntask:15,nthreads_davidson:[18,28,41,53,57,58],nthreads_pt2:[15,28,41,53,57,58],nucl_ao:[8,57,58],nucl_aos_transpos:[8,24,57,58],nucl_cent:53,nucl_charg:[9,13,28,41,42,52,57,58],nucl_charge_remov:[28,41,44,57,58],nucl_coord:[8,9,10,11,13,24,28,32,41,42,52,57,58],nucl_coord_transp:[13,42,57,58],nucl_dist:[42,57,58],nucl_dist_2:[42,57,58],nucl_dist_inv:[13,42,57,58],nucl_dist_vec:42,nucl_dist_vec_i:[42,57,58],nucl_dist_vec_x:[42,57,58],nucl_dist_vec_z:[42,57,58],nucl_label:[28,41,42,57,58],nucl_list_shell_ao:[8,52,57,58],nucl_n_ao:[8,24,57,58],nucl_num:[8,9,13,24,28,38,41,42,52,57,58],nucl_num_shell_ao:[8,57,58],nuclear:[9,13,18,25,32,34,35,38,42,44,98],nuclear_repuls:[15,18,28,32,34,35,39,40,41,42,47,57,58],nuclei:[13,57,98],nucleu:[8,9,38,42],null_dressing_vector:20,number:[0,2,7,8,10,11,13,14,15,16,17,18,22,24,26,27,29,31,33,36,39,40,41,42,43,44,47,49,50,53,62,66,67,81,86,88,89,93,94],number_of_hol:[14,57,58],number_of_holes_verbos:[14,57,58],number_of_particl:[14,57,58],number_of_particles_verbos:[14,57,58],numer:[8,13,81],nwchem:[4,6],nxn:53,obei:[13,56],object:2,oblig:2,obtain:[2,7,9,12,15,22,25,28,47,54,56,75,84,86,88,98],ocaml:[56,90,98],ocamlbuild:5,occ:22,occ_pattern:22,occ_pattern_of_det:[22,57,58],occ_pattern_search_kei:[22,57,58],occ_pattern_to_det:[15,22,57,58],occ_pattern_to_dets_s:[15,22,57,58],occup:[7,14,22,36,63,64,84],occupi:[14,63,64,67,94],occur:61,oct:[3,7],octahedron:13,offer:2,ois:[3,7],oldest:90,omp_lock_kind:[22,28,54],omp_set_lock:[22,43,53,54],omp_set_nest:[15,18],omp_unset_lock:[22,43,53,54],onc:[4,6,29,84,86],ondens:84,one:[0,2,4,6,7,9,10,11,12,14,15,16,17,21,22,25,32,34,35,38,39,40,47,55,56,66,76,78,84,86,90,98],one_body_dm_mo_alpha_one_det:[21,57,58],one_body_dm_mo_beta_one_det:[21,57,58],one_e_dm_alpha_ao_for_dft:[21,24,57,58],one_e_dm_alpha_at_r:[13,21,24,25,57,58],one_e_dm_alpha_in_r:[13,21,24,57,58],one_e_dm_and_grad_alpha_in_r:[13,21,24,25,57,58],one_e_dm_and_grad_beta_in_r:[24,57,58],one_e_dm_ao_alpha:[22,36,57,58],one_e_dm_ao_beta:[22,57,58],one_e_dm_average_mo_for_dft:[21,25,57,58],one_e_dm_beta_ao_for_dft:[21,57,58],one_e_dm_beta_at_r:[24,57,58],one_e_dm_beta_in_r:[24,57,58],one_e_dm_dagger_mo_spin_index:[22,36,57,58],one_e_dm_mo:[22,36,57,58],one_e_dm_mo_alpha:[14,21,22,36,52,57,58],one_e_dm_mo_alpha_averag:[22,36,57,58],one_e_dm_mo_alpha_for_dft:[21,25,57,58],one_e_dm_mo_beta:[22,57,58],one_e_dm_mo_beta_averag:[22,57,58],one_e_dm_mo_beta_for_dft:[21,25,57,58],one_e_dm_mo_diff:[22,36,57,58],one_e_dm_mo_for_dft:[21,25,57,58],one_e_dm_mo_spin_index:[22,36,57,58],one_e_energi:[34,35,57,58],one_e_energy_dft:25,one_e_grad_2_dm_alpha_at_r:[24,57,58],one_e_grad_2_dm_beta_at_r:[24,57,58],one_e_integr:53,one_e_spin_density_ao:[22,36,57,58],one_e_spin_density_mo:[22,36,57,58],ones:93,onli:[2,5,7,11,14,15,16,17,22,23,27,29,40,49,51,55,60,62,63,64,65,81,94],only_expected_s2:[18,28,41,57,58],onorbit:84,onquant:84,opam:5,opam_instal:5,opamroot:5,open:[3,4,6,47,89,98],openmp:[28,53],oper:[2,5,7,9,15,18,22,25,38,39,40,60,72],opposit:22,oprer:79,optim:[3,4,6,16,17,47,63,64],option:[2,5,16,17,22,29,34,35,47,55,66,69,73,74,78,80,87,88,92,97],orbit:[3,4,6,8,9,14,22,36,37,40,43,47,63,64,67,69,74,75,83,87,94,98],order:[1,2,3,4,5,6,7,12,13,14,15,16,17,18,22,25,43,53,60,66,72,73,84,95,98],ordinari:2,org:[2,3,7],organ:[60,98],oribit:14,orient:42,origin:[2,13,25],ortho_canon:[53,57,58],ortho_lowdin:[38,53,57,58],ortho_qr:[18,53,57,58],ortho_qr_unblock:[53,57,58],orthogon:[3,22,36,53],orthonorm:[9,18,37,38,77],orthonormalize_mo:[38,53,57,58,69,74,77,78],other:[2,9,13,25,38,43,60,66,98],otherwis:[2,5,34,35,47,63,78,81,88,97],ouptut:53,our:2,out:[2,18,22,43,81,85,86,87,98],out_arrai:[39,40],out_val:[10,11,39,40],out_val_index:[10,11],output:[2,5,8,14,18,22,24,25,28,33,36,53,60,62,69,74,87,88,93],output_cpu_time_0:[28,57,58],output_wall_time_0:[18,28,31,33,42,49,53,57,58],outsid:[2,7],over:[7,9,18,47,55,85],overlap:[9,36,37,38,53,77],overlap_bourrin_deriv_x:[9,57,58],overlap_bourrin_dipol:[9,57,58],overlap_bourrin_spread:[9,57,58],overlap_bourrin_x:[9,57,58],overlap_gaussian_x:[53,57,58],overlap_gaussian_xyz:[53,57,58],overlap_i:53,overlap_x:[9,53],overlap_x_ab:[53,57,58],overlap_z:53,overwrit:22,overwritten:18,own:[4,6,80],p01_1:11,p01_2:11,p10_1:11,p10_2:11,p_1:9,p_2:9,p_alpha:47,p_beta:47,p_center:[9,10,11,53],p_inv:[9,10,11],p_inv_2:9,p_new2:53,p_new:[9,10,11,53],packag:[1,5,7,22,61,62,80,81,85,88,89,90,91,92,96,98],page:[3,7,97],pain:90,pair:14,paper:[2,13,25],paquier:1,paradigm:[4,6],parallel:[0,5,10,11,15,18,26,41,54,98],paramet:[5,25,56,87,89,97,98],pari:1,part:[2,9,13,14,22,25,32,34,35,47,60,78,91],parti:2,partial:[9,35],particl:[7,14,16,17,22,94],particl_1:[16,17],particl_2:[16,17],particle_mask:15,particular:[2,7],pasqua:3,pass:2,past_d1:[15,57,58],past_d2:[15,57,58],patch:5,patent:2,path:[4,5,6],pattern:22,paul:[1,3,7],pbe:25,pcvdz:88,peopl:[1,2],per:[8,9,13,44,50,55],percentag:23,perform:[2,5,12,16,17,25,29,32,34,35,47,63,64,66,76,77,78,98],period:93,permiss:2,permit:[2,55],persist:60,person:91,pertin:2,pertubr:43,perturb:[3,4,6,7,15,16,17,22,26,29,49,57,66,72,73,98],perturb_buffer_by_mono_dummi:[22,43,57,58],perturb_buffer_by_mono_epstein_nesbet:[22,43,57,58],perturb_buffer_by_mono_epstein_nesbet_2x2:[22,43,57,58],perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag:[22,43,57,58],perturb_buffer_by_mono_moller_plesset:[22,43,57,58],perturb_buffer_by_mono_qdpt:[22,43,57,58],perturb_buffer_dummi:[22,43,57,58],perturb_buffer_epstein_nesbet:[22,43,57,58],perturb_buffer_epstein_nesbet_2x2:[22,43,57,58],perturb_buffer_epstein_nesbet_2x2_no_ci_diag:[22,43,57,58],perturb_buffer_moller_plesset:[22,43,57,58],perturb_buffer_qdpt:[22,43,57,58],peter:7,phase:22,phasemask:15,phi:[9,53],phi_angular_integration_lebedev:[53,57,58],phi_i:38,phi_j:38,phi_k:36,phy:[3,7],physic:[2,3,7,13,14],physiqu:1,physrev:7,pictur:98,piec:2,pierr:[1,3,7],pineda:3,pip2:5,pip:5,pipelin:55,place:[2,12],plain:[56,98],planar:3,pleas:[1,5],plesset:43,plot:[0,83,98],plt:98,plu:2,plugin:[4,6,25,83,91,97],plugin_nam:91,pmid:3,point:[4,6,8,13,15,24,25,44,53,87,91],pointer:2,polici:13,polyatom:7,polynom:[10,11,53],polynomi:[9,11,53],polynomw:11,pop:87,popcnt:5,port:54,portion:2,posit:[9,13,38],possibl:[2,5,7,13,14,22,47,49,56,81],post:[3,14,30,98],pot_ao:25,pot_ao_erf_int:9,pot_ao_int:9,pot_ao_pseudo_int:9,pot_funct:35,pot_gener:25,pot_mo_int:38,pot_mo_ortho_canonical_int:37,pot_mo_ortho_lowdin_int:37,pot_mo_pseudo_int:38,potenti:[3,9,21,25,32,38,44,83,93],potential_c_alpha_ao:[25,57,58],potential_c_alpha_ao_lda:[25,57,58],potential_c_alpha_ao_pb:[25,57,58],potential_c_alpha_mo:[25,57,58],potential_c_beta_ao:[25,57,58],potential_c_beta_ao_lda:[25,57,58],potential_c_beta_ao_pb:[25,57,58],potential_c_beta_mo:[25,57,58],potential_sr_c_alpha_ao_lda:[13,24,25,57,58],potential_sr_c_alpha_ao_pb:[25,57,58],potential_sr_c_beta_ao_lda:[25,57,58],potential_sr_c_beta_ao_pb:[25,57,58],potential_sr_x_alpha_ao_lda:[13,24,25,57,58],potential_sr_x_alpha_ao_pb:[13,24,25,57,58],potential_sr_x_beta_ao_lda:[25,57,58],potential_sr_x_beta_ao_pb:[25,57,58],potential_x_alpha_ao:[25,35,57,58],potential_x_alpha_ao_lda:[13,24,25,57,58],potential_x_alpha_ao_pb:[13,24,25,57,58],potential_x_alpha_mo:[25,57,58],potential_x_beta_ao:[25,57,58],potential_x_beta_ao_lda:[25,57,58],potential_x_beta_ao_pb:[25,57,58],potential_x_beta_mo:[25,57,58],power:[8,97],power_a:[9,53],power_b:[9,53],ppx_deriv:5,ppx_sexp_conv:5,pq_inv:11,pq_inv_2:11,practic:[2,12,60,81],pradin:[1,3],pre:22,preambl:2,precis:[2,8,9,10,11,13,15,18,20,21,22,24,25,28,31,32,33,34,35,36,37,38,39,40,42,43,47,49,50,53],predefin:7,prefer:[2,7,55],prefix:[5,55,92],preliminari:81,present:[0,2,7,15,22,32,43,55,87,88,89],preserv:2,presid:2,press:[5,55,97],prevent:[2,7],previou:7,previous:21,price:2,primit:[8,10,11],primitive_1:[10,11],primitive_2:[10,11],primitive_3:[10,11],primitive_4:[10,11],primitive_valu:[8,57,58],primitv:9,primtiv:[10,11],principl:[3,7],print:[2,14,15,22,28,33,41,53,60,61,62,71,72,80,88,89,90,93,94],print_det:[14,22,57,58],print_e_conv:[52,57,58,82],print_extrapol:33,print_extrapolated_energi:[15,33,57,58],print_generators_bitmasks_hol:[14,57,58],print_generators_bitmasks_holes_for_one_gener:[14,57,58],print_generators_bitmasks_particl:[14,57,58],print_generators_bitmasks_particles_for_one_gener:[14,57,58],print_hf_energi:60,print_memory_usag:[28,53,57,58],print_spindet:[14,57,58],print_summari:[15,33,57,58],print_wf:[22,52,57,58,82,86],priori:7,prl:25,problem:[2,60,89],proc:22,procedur:[7,34,35,47,56,78,95],process:[41,43,53,54,60],produc:[7,16,17,37,47,60,67,69,70,71,74,75,84],product:[4,6,11,22,25,38,53],program:[2,4,5,6,7,14,15,21,22,23,25,28,47,55,63,64,65,66,67,68,71,73,75,76,77,78,80,81,83,84,86,92,95,98],programm:[2,4,6,13,60],prohibit:2,project:12,promin:2,promot:2,prompt:97,properti:[2,25,84],propos:[3,4,5,6,7,13],proposit:5,proprietari:2,protect:2,prove:2,provid:[2,12,16,17,55,56,60,61,83,98],provide_all_mo_integrals_erf:[39,57,58],provide_everyth:[15,57,58],provider_nam:56,providers_ao_erf:10,prune:13,pseudo:[9,38,57,83,93,98],pseudo_dz_k:[9,28,41,44,57,58],pseudo_dz_k_transp:[9,57,58],pseudo_dz_kl:[9,28,41,44,57,58],pseudo_dz_kl_transp:[9,57,58],pseudo_grid_rmax:[28,41,44,57,58],pseudo_grid_s:[28,41,44,57,58],pseudo_klocmax:[9,28,41,44,57,58],pseudo_kmax:[9,28,41,44,57,58],pseudo_lmax:[9,28,41,44,57,58],pseudo_n_k:[9,28,41,44,57,58],pseudo_n_k_transp:[9,57,58],pseudo_n_kl:[9,28,41,44,57,58],pseudo_n_kl_transp:[9,57,58],pseudo_v_k:[9,28,41,44,57,58],pseudo_v_k_transp:[9,57,58],pseudo_v_kl:[9,28,41,44,57,58],pseudo_v_kl_transp:[9,57,58],pseudopotenti:[9,38],psi:[7,15,22,25,43,49,84],psi_:[15,22],psi_average_norm_contrib:[22,57,58],psi_average_norm_contrib_sort:[22,57,58],psi_bilinear_matrix:[22,57,58],psi_bilinear_matrix_column:[22,57,58],psi_bilinear_matrix_columns_loc:[15,18,22,57,58],psi_bilinear_matrix_ord:[22,57,58],psi_bilinear_matrix_order_revers:[18,22,57,58],psi_bilinear_matrix_order_transp:22,psi_bilinear_matrix_order_transp_revers:[18,22,57,58],psi_bilinear_matrix_row:[22,57,58],psi_bilinear_matrix_transp_column:[22,57,58],psi_bilinear_matrix_transp_ord:[22,57,58],psi_bilinear_matrix_transp_row:[22,57,58],psi_bilinear_matrix_transp_rows_loc:[15,18,22,57,58],psi_bilinear_matrix_transp_valu:[15,18,22,53,57,58],psi_bilinear_matrix_valu:[14,15,18,22,53,57,58],psi_ca:[14,22,28,41,57,58],psi_cas_coef:[22,57,58],psi_cas_coef_sorted_bit:[22,57,58],psi_cas_energi:[22,57,58],psi_cas_energy_diagon:[22,57,58],psi_cas_sorted_bit:[14,22,57,58],psi_coef:[15,16,17,18,21,22,28,36,41,43,57,58,66],psi_coef_cas_diagon:[22,53,57,58],psi_coef_gener:[31,57,58],psi_coef_max:[22,28,41,57,58],psi_coef_min:[22,57,58],psi_coef_sort:[22,57,58],psi_coef_sorted_bit:[22,57,58],psi_coef_sorted_gen:[31,57,58],psi_coefs_tmp:22,psi_det:[14,15,16,17,18,21,22,28,36,41,43,57,58,66],psi_det_alpha:[14,22,57,58],psi_det_alpha_uniqu:[14,15,18,22,28,41,53,57,58],psi_det_beta:[14,22,57,58],psi_det_beta_uniqu:[14,15,18,22,28,41,53,57,58],psi_det_gener:[14,15,16,17,22,31,43,57,58],psi_det_hii:[14,15,22,27,57,58],psi_det_s:[15,16,17,18,22,28,31,41,43,50,57,58,66],psi_det_sort:[14,15,22,31,43,49,53,57,58],psi_det_sorted_bit:[14,15,16,17,22,57,58,66],psi_det_sorted_gen:[14,15,22,31,57,58],psi_det_sorted_gen_ord:[31,57,58],psi_det_sorted_ord:[22,57,58],psi_dft_energy_h_cor:[25,57,58],psi_dft_energy_kinet:[21,25,57,58],psi_dft_energy_nuclear_elec:[25,57,58],psi_energi:[14,15,18,22,43,57,58,73],psi_energy_h_cor:[22,36,38,57,58],psi_energy_mono_elec:22,psi_energy_two_:[14,18,22,57,58],psi_energy_with_nucl_rep:[15,18,42,57,58],psi_g:15,psi_i:18,psi_j:53,psi_keys_tmp:22,psi_non_ca:[14,22,57,58],psi_non_cas_coef:[22,57,58],psi_non_cas_coef_sorted_bit:[22,57,58],psi_non_cas_sorted_bit:[14,22,57,58],psi_occ_pattern:[14,15,16,17,22,53,57,58,66],psi_occ_pattern_hii:[15,22,57,58],psi_ref:43,psi_ref_:46,psi_ref_coef:43,psi_s2:[18,57,58],psi_selector:[14,15,22,43,49,50,57,58],psi_selectors_coef:[49,57,58],psi_selectors_coef_transp:[15,49,50,57,58],psi_selectors_diag_h_mat:[14,22,27,49,50,57,58],psi_selectors_s:[22,43,49,50,57,58],psicoef:22,psidet:22,psin:25,psiref_ca:57,psiref_util:57,pt2:[4,6,22,29,32,33,43,53,57,58,66,71,82,98],pt2_:[33,43],pt2_collector:[15,53,54,57,58],pt2_cw:[15,57,58],pt2_dummi:[22,43,57,58],pt2_e0_denomin:[15,18,22,28,41,42,43,57,58,66,73],pt2_epstein_nesbet:[22,43,57,58],pt2_epstein_nesbet_2x2:[22,43,57,58],pt2_epstein_nesbet_2x2_no_ci_diag:[22,43,57,58],pt2_equat:43,pt2_f:[14,15,27,31,49,57,58],pt2_find_sampl:[15,57,58],pt2_find_sample_lr:[15,57,58],pt2_iter:[28,33,41,57,58],pt2_j:[15,31,53,57,58],pt2_max:[15,28,29,41,43,57,58,66],pt2_mindetinfirstteeth:[15,57,58],pt2_moller_plesset:[22,43,57,58],pt2_n_0:[15,57,58],pt2_n_task:[15,31,57,58],pt2_n_tasks_max:[15,57,58],pt2_n_teeth:[15,28,31,41,57,58],pt2_qdpt:[22,43,57,58],pt2_r:[15,57,58],pt2_relative_error:[15,26,28,41,43,57,58,73],pt2_slave_inproc:[15,57,58],pt2_stoch_ist:[15,57,58,66,73],pt2_stoch_routin:15,pt2_u:[15,31,57,58],pt2_u_0:[15,57,58],pt2_w:[15,31,53,57,58],pt2_w_t:[15,57,58],ptr_microlist:22,publish:[2,54],pull:[1,18,22,54],pull_pt2:[22,57,58],pull_pt2_result:[15,57,58],pull_selection_result:[15,57,58],pure:[4,6,29,66],purpos:[2,4,5,6,53,59],push:[11,18,22],push_integr:[10,11,57,58],push_pt2:[22,57,58],push_pt2_result:[15,57,58],push_selection_result:[15,57,58],put:[18,22,50,54,55,87,89],put_get:54,pvdz:[0,88],pvtz:88,pylint:55,python2:[5,55],python3:55,python:[5,83,87,98],q_center:[10,11],q_inv:[10,11],q_new:[10,11],qdpt:43,qmc:[15,44,83],qmcpack:83,qp_:97,qp_command:97,qp_convert_output_to_ezfio:[82,97],qp_create_ezfio:[82,97,98],qp_e_conv_fci:98,qp_edit:[82,86,98],qp_export_as_tgz:82,qp_input:28,qp_kill_filenam:[28,57,58],qp_max_mem:[15,18,28,41,53,57,58],qp_mpirun:97,qp_name:57,qp_plugin:[59,82,85,97],qp_plugins_egin:[4,6,91],qp_plugins_us:59,qp_reset:[78,97],qp_root:[5,36,55,59,80,85,91],qp_run:[18,22,50,54,82,84,86,91,97,98],qp_run_address:[54,57,58],qp_set_frozen_cor:[82,94,97,98],qp_set_mo_class:[30,36,47,63,64,67,82,89,93,97,98],qp_srun:97,qp_stop:[28,57,58,82,92,97],qp_stop_filenam:[28,57,58],qp_stop_vari:[28,57,58],qp_test:57,qp_updat:[82,97],qpackage_input:28,qpsh:82,qrpa:[25,57,58],qrpad:[25,57,58],qrpadd:[25,57,58],quadratur:13,qualiti:[2,4,6,55,81],quantiqu:1,quantiti:[13,24,25,34,35,84],quantum:[1,5,7,9,22,38,61,62,81,85,88,89,90,91,92,96,98],quantum_packag:[5,98],queri:[94,95],queue:54,quick_dsort:[53,57,58],quick_i2sort:[53,57,58],quick_i8sort:[53,57,58],quick_isort:[53,57,58],quick_sort:[53,57,58],quickli:94,quicksort:53,quickstart:[4,6],quot:55,r12:[10,11,39,40],r1x:9,r1xp:9,r2x:9,r_a:9,r_c:9,r_i:24,r_in:15,r_j:25,r_k:38,r_max:44,radial:[9,13],radii:[42,88],radix:53,rainbow:85,ram:[3,18],rancurel:7,random:[22,60],random_numb:18,rang:[2,4,6,10,23,25,32,35,39,89,94],range_separated_kohn_sham:74,rangl:[7,9,15,18,22,25,38,39,43,50,84],rank:41,rapidli:7,rather:[2,7,60],ratio:43,ration:3,raw:5,reach:[4,6,66,73],read:[2,8,9,10,11,12,15,22,28,34,35,38,39,40,42,47,54,55,60,75,76,77,78,83,84,86,88,89,97],read_ao_integrals_e_n:[9,57,58],read_ao_integrals_kinet:[9,57,58],read_ao_integrals_overlap:[9,57,58],read_ao_integrals_pseudo:[9,57,58],read_ao_one_e_integr:[9,57,58],read_ao_two_e_integr:[11,57,58],read_ao_two_e_integrals_erf:[10,57,58],read_det:[22,57,58],read_mo_integrals_e_n:[38,57,58],read_mo_integrals_kinet:[38,57,58],read_mo_integrals_pseudo:[38,57,58],read_mo_one_e_integr:[38,57,58],read_mo_two_e_integr:[40,57,58],read_mo_two_e_integrals_erf:[39,57,58],read_nuclear_repuls:[57,58],read_wf:[15,22,28,29,41,57,58,63,64,65,66,72,73,74,75,76,81],readabl:[2,55,71],readi:54,readm:60,real:24,realiz:7,reason:[2,34,35,47,55,78,90],rec__quicksort:[53,57,58],rec_d_quicksort:[53,57,58],rec_i2_quicksort:[53,57,58],rec_i8_quicksort:[53,57,58],rec_i_quicksort:[53,57,58],receiv:[2,54],recent:53,recentered_poly2:[53,57,58],reciev:14,recipi:2,recommend:[4,6,13,29,66,92],recompil:91,recomput:7,reconstruct:28,recurs:[9,11,53],redistribut:2,redistributor:2,ref_bitmask:[14,22,43,50,57,58],ref_bitmask_e_n_energi:[22,57,58],ref_bitmask_energi:[14,15,18,22,38,40,50,57,58],ref_bitmask_kinetic_energi:[22,57,58],ref_bitmask_one_e_energi:[22,57,58],ref_bitmask_two_e_energi:[22,57,58],ref_closed_shell_bitmask:[14,22,57,58],refer:[2,3,4,5,6,13,14,16,17,22,31,45,46,49,51,63,64,72],reflect:2,reformat:55,refrain:2,regard:72,regardless:2,region:13,regular:67,rel:[4,6,26,42,43,73,97,98],relat:[9,21,23,25,34,35,38,46,78,84],relative_error:15,releas:5,relev:23,reli:7,relianc:2,remain:2,remot:85,remov:[22,34,35,43,44,47,54,84,85,88,89,92],remove_duplicates_in_psi_det:[22,57,58],remove_duplicates_in_selection_buff:[15,53,57,58],remove_small_contribut:[18,22,28,43,57,58],renam:[5,61,87],render:2,reorder:36,reorder_core_orb:[36,47,53,57,58],repair:2,reperform:[16,17],replac:[18,84],repli:54,repo:91,repositori:[5,56,85,91],reprent:14,repres:[0,8,13,14,22],represent:[14,24],reproduc:60,repuls:[18,32,34,35,42],reput:2,request:[1,15,81,92,95],requir:[0,2,18,22,45,53,55,60,97,98],res:[11,15,22],research:[22,86],reset:[78,97],reset_zmq_address:[54,57,58],resident_memori:[15,18,53,57,58],residu:18,resiz:22,resize_h_apply_buff:[22,43,57,58],respect:[7,22,25,31,50],respons:2,rest:[2,48],restart:[14,34,35,47,78,81],restrict:[2,22,32,34,35,47,66,78],restructur:89,result:[10,11,18,53,54,89],resultsfil:[5,83,87],retain:[63,64,65],retriev:[7,10,11],reunion:[13,14],reunion_of_bitmask:[14,57,58],reunion_of_cas_inact_bitmask:[14,57,58],reunion_of_core_inact_act_bitmask:[14,57,58],reunion_of_core_inact_bitmask:[14,57,58],reus:2,rev:7,revers:14,revis:2,rez:3,rho:[22,25,53],rho_:[22,25,84],rho_a:25,rho_ab_to_rho_oc:[25,57,58],rho_ab_to_rho_tot:25,rho_b:25,rho_c:25,rho_o:25,rho_oc_to_rho_ab:[25,57,58],rhoc:25,rhoo:25,right:[2,8,84,93],rint1:[53,57,58],rint:[53,57,58],rint_large_n:[53,57,58],rint_sum:[53,57,58],rinteg:[53,57,58],rintgauss:[53,57,58],risk:[2,80],rohf:[16,17,29,47,63,64,66],roland:3,role:[4,6],root:[47,56,60,90,91],roothaan:47,roothaan_hall_scf:[28,32,36,47,57,58],rotat:[36,53],routin:[9,10,14,18,22,25,36,39,43,52,53,57,58,65,72,79,91],routine_e_conv:[52,57,58,71],routine_example_psi_det:[14,22,57,58],routine_save_one_e_dm:[52,57,58,76],routines_save_integrals_erf:[10,39],row:[7,22,53],royalti:2,rs_ks_energi:[35,57,58],rs_ks_scf:[21,23,25,35,57,58,82],rsdft:[4,6,12],rsdft_cipsi:91,rsft:21,rsh:[4,6],rss_in:53,rst:[60,89],ruedenberg:7,rule:[3,7,13,14,16,17,22,56],run:[2,4,5,6,7,15,32,34,35,47,53,54,57,58,59,60,62,63,64,69,73,74,78,81,84,85,86,87,92],run_cipsi:[15,18,22,28,29,33,53,57,58,66],run_pt2_slav:[15,53,54,57,58],run_selection_slav:[15,54,57,58],run_slave_cipsi:[15,54,57,58,66,73],run_slave_main:[15,18,28,41,53,54,57,58],run_stochastic_cipsi:[15,18,22,28,29,33,53,57,58,66],russian:13,s2_:33,s2_eig:[15,16,17,18,22,28,29,33,41,43,57,58,63,64,65,66,81],s2_jj:18,s2_matrix_all_det:[14,18,22,57,58],s2_out:18,s2_u_0:[22,57,58],s2_u_0_nstat:[22,57,58],s2_valu:[14,22,57,58],s_0:18,s_half:[9,53,57,58],s_half_inv:[9,47,53,57,58],s_inv:[9,53,57,58],s_mo_coef:[9,36,38,47,57,58],s_t:18,s_x:53,s_y:53,s_z2_sz:[22,57,58],s_z:[18,22,53,57,58],sabati:1,sabparti:[53,57,58],safe:[5,61],safest:2,safeti:5,sai:2,sake:84,same:[2,7,9,12,15,16,17,22,34,35,39,43,47,55,60,64,78,88,89],sampl:[2,73],sandbox:5,satisfi:2,save:[10,11,22,29,33,34,35,36,40,47,63,64,75,76,77,78,79,89,95],save_current_mo:36,save_energi:[15,29,57,58],save_erf_two_e_integrals_ao:[10,52,53,57,58],save_erf_two_e_integrals_mo:[39,52,53,57,58],save_erf_two_e_ints_ao_into_ints_ao:[10,53,57,58],save_erf_two_e_ints_mo_into_ints_mo:[39,53,57,58],save_iter:[15,33,57,58],save_mo:[22,36,37,47,57,58,77],save_mos_trunc:[36,57,58],save_natorb:[16,17,22,52,57,58,63,64,82,84],save_natural_mo:[22,36,57,58,75],save_one_e_dm:[52,57,58,82],save_ortho_mo:[36,38,52,57,58,82],save_ref_determin:[22,57,58,75],save_wavefunct:[15,22,57,58],save_wavefunction_gener:[22,28,53,57,58],save_wavefunction_specifi:[22,28,57,58],save_wavefunction_trunc:[22,57,58],save_wavefunction_unsort:[22,57,58],saverio:3,savin:3,sbatch:92,scalar:[25,56],scemama:[1,3,5,7],scf:[4,6,16,17,32,34,35,36,38,47,57,58,63,64,81,82,83,87,95,98],scf_algorithm:[28,41,47,57,58],scf_density_matrix_ao:[47,57,58],scf_density_matrix_ao_alpha:[32,34,35,36,47,57,58],scf_density_matrix_ao_beta:[32,34,35,36,47,57,58],scf_energi:[9,32,42,47,57,58],scf_util:[34,35,57,78],schedul:[18,22,50,54],scheme:[13,29,66],school:2,schroding:7,schwartz:[10,11],sci:[4,6,13],scope:2,scratch:[34,35,47,92],script:[2,5,16,17,36,60,87,91,92,94],search:22,second:[0,3,7,9,43,73,88,92,98],section:[2,13,55,89],secur:90,see:[2,4,6,9,13,14,21,24,25,30,34,35,36,38,47,63,64,66,67,73,75,76,78,80,85,89,91],seen:85,select:[0,3,4,6,15,16,17,22,29,43,66,81,85,89,95,98],select_connect:[15,22,57,58],select_max:[31,57,58],select_max_out:43,select_singles_and_doubl:[15,22,53,57,58],selection_buff:15,selection_collector:[15,53,54,57,58],selection_criterion:[43,57,58],selection_criterion_factor:[43,57,58],selection_criterion_min:[43,57,58],selection_slave_inproc:[15,57,58],selection_weight:[15,22,57,58],selector:[7,15,31,48,49,50],selectors_cassd:57,selectors_ful:57,selectors_util:57,self:90,semi:[15,83],send:92,sent:[54,92],sep:3,separ:[2,4,6,10,23,25,32,35,39,56,88],sepear:56,sequenc:60,sequenti:60,sergio:3,seri:3,server:54,servic:2,set:[0,3,4,5,6,7,8,9,13,14,15,16,17,21,22,25,28,30,31,32,34,35,36,38,43,47,54,55,56,63,65,66,67,75,78,81,84,87,89,92,93,94,97,98],set_bit_to_integ:[14,57,58],set_bitmask_hole_as_input:[14,57,58],set_bitmask_particl_as_input:[14,57,58],set_fil:97,set_frozen_cor:97,set_mo_class:97,set_natural_mo:[22,36,57,58],set_ord:[53,57,58],set_order_big:[53,57,58],setup:94,seventeenth:13,sexplib:5,sgemm:18,sham:[4,6,32,34,35],share:2,she:2,shell:[3,4,5,6,8,47,62,97,98],shift:[4,6,34,35,47,78],shifted_potenti:25,shifting_const:[25,57,58],short_range_hartre:[25,57,58],short_range_hartree_oper:[21,25,57,58],short_range_lda:23,shortcut:22,should:[2,4,5,6,8,14,15,18,22,36,43,53,55,56,60,88,90,91,94,98],show:[2,62,88],siberian:13,sigma:15,sigmacc:25,sigmaco:25,sigmaoo:25,sign:[2,36],signal:92,signatur:2,significantli:7,similar:[2,77],simpl:[3,4,6,13,47,60,81,98],simplest:[34,35,47,56],simplifi:[4,6],simultan:2,sin:9,sinc:[2,7],singl:[14,15,16,17,19,21,22,31,47,49,51,55,63,64,84,87,88,98],single_exc_bitmask:[14,22,57,58],single_excit:22,single_ref_method:57,singles_alpha_csc:[14,22,57,58],singles_alpha_csc_idx:[14,22,36,57,58],singles_alpha_csc_s:[22,57,58],singles_beta_csc:[14,18,22,57,58],singles_beta_csc_idx:[14,18,22,36,57,58],singles_beta_csc_s:[22,57,58],singli:[16,22],site:91,siz_:15,size:[15,22,29,31,47,56,86],size_buff:22,size_fock_matrix_ao:47,size_select_max:[31,57,58],size_x1:54,size_x2:54,size_x:54,skip:31,skorokhodov:13,skylak:0,slater:[3,7,14,22,29,42,63,64,65,66,84,86],slater_bragg_radii:[42,57,58],slater_bragg_radii_per_atom:[42,57,58],slater_bragg_radii_per_atom_ua:[42,57,58],slater_bragg_radii_ua:[42,57,58],slater_bragg_type_inter_dist:[42,57,58],slater_bragg_type_inter_distance_ua:[13,42,57,58],slater_rul:22,slater_rules_wee_mono:22,slave:[18,54,92],slave_cipsi:15,sleep:[15,18,54],slow:[7,11],slurm:[92,94],small:[7,43,93],smaller:[7,26,43],societi:3,socket:[0,11,54],softwar:2,sol:3,sole:2,solut:[15,16,17,63,64],some:[2,5,7,12,13,25,36,39,40,55,63,64,87,89,90,91],someon:2,someth:[2,72],sometim:[2,90],somewher:[59,85],sorbonn:1,sort:[7,8,22,42,53,57,58],sort_dets_ab:[22,57,58],sort_dets_ab_v:[22,57,58],sort_dets_ba_v:[22,57,58],sort_dets_by_det_search_kei:[22,53,57,58],sort_selection_buff:[15,53,57,58],sorted_dnumb:[53,57,58],sorted_i2numb:[53,57,58],sorted_i8numb:[53,57,58],sorted_inumb:[53,57,58],sorted_numb:[53,57,58],sould:55,sourc:[2,4,5,6,55,98],space:[0,4,6,13,14,15,22,24,29,31,55,63,64,66,67],spars:22,spatial:[32,34,35,47,63,64,78],speak:2,special:2,specif:[3,4,6,8,13,18,47,55,85,88,91],specifi:[2,62,63,64,67,91,97,98],spectroscopi:3,speed:[5,12],speedup:0,spf:47,sphere:13,spheric:[8,9,13],spherical_to_cartesian:8,sphinx:60,spin:[3,4,6,22,25,29,66,81,84,88],spin_det_search_kei:[22,57,58],spindet:22,spindetermin:22,spinorbit:[32,34,35,47,78],spirit:2,splash_pq:[15,57,58],split:[35,55],spot_isinwf:[15,57,58],spread_dipole_ao:9,spread_dipole_mo:38,sqrt:[36,43,47],squar:[7,22,25,42,47,49,53,56],sr_coulomb:25,sr_exc:25,sr_pot_ao:25,sr_v:25,src:[5,85],srun:[92,97],sse4:5,stabl:[5,15,91,96],stai:55,stamp:28,stand:[4,6],standard:[4,6,13,18,43,53,55,60,88,93,97],star:7,start:[2,15,22,29,34,35,43,47,54,55,66,78],state:[0,2,3,4,6,7,16,17,18,22,24,29,43,54,60,63,64,65,66,71,72,75,84,89],state_average_weight:[15,21,22,57,58,66,73,75],state_follow:[18,28,41,57,58],state_wait:54,statement:55,statist:7,statu:2,stdout:41,stefano:7,step:[2,7,13,68],step_function_beck:[13,57,58],sto:88,stochast:[3,4,6,15,26,29,43,66,73,83,98],stochastic_cipsi:15,stochats:15,stop:[15,26,28,29,43,66,73,95,97,98],stor:[4,6],storag:2,store:[10,11,12,15,18,21,22,24,29,34,35,36,39,40,47,60,65,66,67,68,72,73,75,76,78,84,86,98],str:56,strategi:[3,64],street:2,strictli:13,string:[8,14,15,22,41,55,56,88,92],strongli:72,structur:[34,35],stuck:89,studi:[3,7],subject:2,sublicens:2,submit:1,subroutin:[2,55,60,61],subsect:2,subset:[7,15],subspac:7,substitut:55,succe:5,success:55,suffix:56,suit:2,sum:[7,22,38,53,56,88],sum_:[7,15,22,25,53],sum_a:9,sum_e_2_pert:43,sum_h_pert_diag:43,sum_i:[22,36],sum_j:22,sum_k:8,sum_norm_pert:43,supercomput:0,support:[5,55,56,67],suppos:[14,37],sure:[2,16,17,63,64,84],surfac:3,surrend:2,sustain:2,svd:[9,36,53,57,58],switch_qp_run_to_mast:[15,54,57,58],symbol:[55,60,85,88],symmetri:[16,17,63,64,81,98],symposium:3,syntax:56,system:[2,3,4,5,6,36,60,98],system_clock:53,systemat:[3,7,29,66],sze:[10,11,18,22,39,40,53,54],sze_8:22,t_te:89,t_ti:89,t_w:11,tab:[55,97],tabl:[42,93],tag:5,take:[2,5,8,13,22,25,36,63,64,81,86],taken:88,tamis:[22,57,58],tapplencourt:1,tar:[5,90,91],target:[4,6,7,89],target_energi:[22,28,41,57,58],task:[15,54],task_done_to_taskserv:[54,57,58],task_id:[11,15,18,22,54],tasks_done_to_taskserv:[54,57,58],tcp:54,teach:98,tee:[86,98],tell:[2,5],temporari:89,tensor:42,tenti:[1,3],term:[2,9,11,22],termin:[2,28,54,89,92,95],test:[3,4,6,55,62,89],testteethbuild:[15,53,57,58],tew:3,text:[15,43,50,56,60,86,88,89,98],tha:[39,40],than:[2,4,6,7,12,15,26,43,55,60,84,86,88,89,98],thank:[12,77],thei:[2,10,11,12,22,39,40,55,63,64,84],them:[2,15,34,35,47,75,78,98],themselv:2,theoret:[3,7],theori:[3,4,6,7],theoriqu:1,therefor:[2,4,6,7,25,32,34,35,63,64,91],thereof:2,theta:[9,53],theta_angular_integration_lebedev:[53,57,58],thi:[0,1,2,4,5,6,7,8,10,12,13,14,15,16,17,21,22,23,24,25,27,28,29,30,31,34,35,36,39,40,42,44,45,46,47,51,52,53,54,56,59,60,62,63,64,66,68,71,73,75,76,77,81,83,85,86,87,88,89,90,91,92,94,95,96,97,98],thing:[2,7,9],third:2,thoma:[1,3],thoroughli:2,those:[2,4,6,8,9,29,30],though:2,thousand:[4,6],thr:[22,39,40],thread:[10,11,15,18,53,54],threaten:2,three:2,thresh_dressed_ci:26,thresh_scf:[28,34,35,41,47,56,57,58],threshold:[7,18,22,26,43,47,49,56],threshold_davidson:[18,28,41,57,58],threshold_dii:[28,41,47,56,57,58],threshold_diis_nonzero:[47,57,58],threshold_gener:[7,15,22,28,31,41,49,57,58,66,73],threshold_selector:[7,15,49,57,58],through:[2,13,21,22,54,86],thu:[2,4,6],tild:8,time:[0,2,9,22,28,43,53,85,88,92],tlse:1,todo:98,togeth:[4,6,53,60,98],too:[2,7,86,89],took:42,tool:[13,57,60,86,98],top:[16,17,63,64],total:[7,13,25,27,36,88,98],total_memori:[53,57,58],touch:[14,15,16,17,18,22,32,37,38,43,47,63,64,65,66,68,69,72,73,74,75,76,77,78,79],toulous:[1,3],toward:3,trace:32,trace_potential_xc:[34,35,57,58],trace_v_h:[25,57,58],trace_v_hxc:[25,57,58],trace_v_xc:[21,25,57,58],track:[29,36],track_orb:36,tradit:7,transfer:2,transform:[8,9,14,22,36,37,38,53,68],transit:3,translat:[2,13],transpos:[8,9,22,42,50,53,57,58],treat:[7,35],treatment:3,trial:[3,15,83],trick:81,triplet:8,truncat:[7,15,22,89],tutori:98,twice:60,two:[0,2,4,6,7,8,9,10,11,13,18,22,25,32,34,35,36,39,40,47,53,66,68,78,79,84,88,98],two_e_energi:[34,35,57,58],two_e_integr:11,two_e_integrals_erf:10,two_e_integrals_index:[10,11,39,40,57,58],two_e_integrals_index_revers:[11,57,58],txt:53,type:[2,8,9,10,11,13,14,21,23,39,40,43,47,56,67],typic:7,u0_h_u0:18,u0_wee_u0:18,u_0:[18,22],u_0_h_u_0:[18,57,58],u_0_h_u_0_two_:[18,57,58],u_0_s2_u_0:[22,57,58],u_0rangl:18,u_dot_u:[53,57,58],u_dot_v:[53,57,58],u_in:18,u_t:18,u_trangl:18,unbias:7,uncontract:3,under:[2,13,55],understand:2,unenforc:2,unexpect:[34,35,47,78],unformat:28,uniniti:22,uninstal:[85,91],uniqu:[8,22,39,40],unit:[13,42,88],unless:[2,55],unpair:14,unpaired_alpha_electron:[14,57,58],unquot:55,unset:97,unset_fil:97,untouch:[47,53],unzip:5,updat:[5,33,36,89,96,97],upon:55,upper:11,ups:1,url:[3,7,91],usa:[1,2],usag:53,use:[2,4,5,6,7,8,10,11,12,13,14,18,22,39,40,46,54,55,63,64,81,84,86,91,98],used:[2,5,7,8,12,13,14,15,16,17,18,21,22,23,24,25,44,47,53,55,56,60,61,63,64,76,83,88,89,92,93,94,97,98],used_weight:[22,28,41,57,58],useful:[2,16,17,30,36,43,63,64,68,83],useless:31,user:[2,4,5,6,13,60,90,91],users_guid:[4,6],uses:[7,13,18,21,60,87,98],using:[2,3,5,7,13,14,15,16,17,22,26,29,33,35,43,47,53,60,61,66,81,85,86,89,97,98],usr1:92,usr:55,usual:[7,9,38,81,84,85,91],util:[10,11,22,25,36,39,40,46,54,57],v_0:[18,22],v_e_n:[9,57,58],v_grad_rho_a_2:25,v_grad_rho_a_b:25,v_grad_rho_b_2:25,v_grad_rho_c_2:25,v_grad_rho_o_2:25,v_grad_rho_o_c:25,v_grad_rho_oc_to_v_grad_rho_ab:[25,57,58],v_phi:[9,57,58],v_r:[9,57,58],v_rho_a:25,v_rho_ab_to_v_rho_oc:[25,57,58],v_rho_b:25,v_rho_c:25,v_rho_o:25,v_rho_oc_to_v_rho_ab:[25,57,58],v_t:18,v_theta:[9,57,58],v_xc:32,val:15,valenc:[3,98],valgrind:92,valid:2,valu:[8,9,10,11,13,15,16,17,18,22,24,25,28,29,34,35,39,40,42,43,44,47,53,54,56,63,64,65,66,78,81,97],van:13,var_pt2_ratio:[43,57,58],var_pt2_ratio_provid:43,vari:67,variabl:[5,9,11,12,13,21,25,28,39,55,56,76,86,89,91,97],varianc:15,variance_:33,variant:7,variat:[4,6,7,12,15,16,17,22,25,31,33,43,66,71,98],variou:[18,22,24,34,35,43,47],vc_a:25,vc_b:25,vc_grad_rho_a_2:25,vc_grad_rho_a_b:25,vc_grad_rho_b_2:25,vc_rho_a:25,vc_rho_b:25,vclrdown:25,vclrdownd:25,vclrup:25,vclrupd:25,vcorrlr:[25,57,58],vector:[18,20,42,47,53,54,56,81],verbatim:2,verbos:62,veri:[4,6,7,11,16,17,53,60,85,88,90],version:[2,3,5,7,22,53,90,96],via:[22,85],vice:2,view:[2,4,6],vim:55,vimrc:89,virt:94,virt_bitmask:[14,57,58],virt_bitmask_4:[14,57,58],virtual:[7,14,36,40,47,86,94],visit:60,vol:13,volum:2,voronoi:13,vrhoc:25,vrhoo:25,vritual:14,vsigmacc:25,vsigmaco:25,vsigmaoo:25,vx_a:25,vx_b:25,vx_grad_rho_a_2:25,vx_grad_rho_a_b:25,vx_grad_rho_b_2:25,vx_grd_rho_a_2:25,vx_grd_rho_a_b:25,vx_grd_rho_b_2:25,vx_rho_a:25,vx_rho_b:25,w_n:13,wai:[2,7,15,34,35,47,56,60],wait:[54,92],wait_for_next_st:[54,57,58],wait_for_st:[15,54,57,58],wall:[0,18,28,53],wall_tim:[15,16,17,18,28,39,40,53,57,58],walli:[9,57,58],want:[2,55,86],warn:[8,13,15,22],warranti:2,water:3,wave:[0,3,4,6,7,12,15,16,17,18,21,22,23,29,31,45,46,47,48,49,50,63,64,66,72,73,75,76,83,84,87,89,95],wavefunct:[3,7,15,89],weight:[13,15,22,53],weight_at_r:[13,57,58],weight_occ_pattern:[22,57,58],weights_angular_integration_lebedev:[53,57,58],weights_angular_point:[13,57,58],welcom:2,well:[7,34,35,47,60,78,84],were:[4,6,30,91],wf_of_psi_bilinear_matrix:[22,57,58],wft:[4,6,21,25],what:[2,7,55,61],whatev:[2,13,63,64,86],when:[2,5,7,15,22,26,28,29,36,43,54,60,66,81,86,88,89,91,97,98],where:[2,5,7,10,11,15,22,24,33,34,35,36,38,42,47,49,53,60,63,64,78,84,88,89],wherea:15,whether:[2,7],which:[2,4,5,6,7,8,9,10,11,12,13,14,18,22,25,30,33,38,39,40,43,47,49,54,56,60,61,63,64,65,67,73,84,89,90,91,92,93,94,98],whitten:7,who:2,whole:[2,61],whose:2,why:60,wide:2,widehat:[4,6,15,18,22,63,66,81,98],willing:2,wish:2,within:[3,63,64,65,97],without:[0,2,5,8,83,97],word:86,work:[2,7,28,54,92,93],worker:[18,54],worker_id:[18,22,50,54],would:[2,7,64],write:[2,9,10,11,28,38,39,40,42,53,60],write_ao_basi:[52,57,58,70],write_ao_integrals_e_n:[57,58],write_ao_integrals_kinet:[57,58],write_ao_integrals_overlap:[57,58],write_ao_integrals_pseudo:[57,58],write_ao_one_e_integr:[57,58],write_ao_two_e_integr:[57,58],write_ao_two_e_integrals_erf:[57,58],write_bool:[28,57,58],write_doubl:[15,18,28,47,57,58],write_geometri:[52,57,58,70],write_git_log:[53,57,58],write_int:[15,18,22,28,43,57,58],write_integrals_erf:[52,57,58,82],write_intro_gamess:[52,57,58,70],write_mo_basi:[52,57,58,70],write_mo_integrals_e_n:[57,58],write_mo_integrals_kinet:[57,58],write_mo_integrals_pseudo:[57,58],write_mo_one_e_integr:[57,58],write_mo_two_e_integr:[57,58],write_mo_two_e_integrals_erf:[57,58],write_nuclear_repuls:[57,58],write_spindetermin:[22,57,58],write_tim:[18,22,28,36,47,53,57,58],written:[2,13,55,60],wrote:2,wuellen:13,www:[5,13],x_a:[8,53],x_alpha:25,x_b:53,x_p:53,x_q:53,xyz:[88,98],y_a:8,y_b:53,y_p:53,yann:[1,3,7],year:2,yet:55,you:[1,2,5,9,12,34,35,38,55,60,64,78,86,91,92,98],your:[2,5,80,89],your_quantum_package_directori:5,yoyodyn:2,yum:5,z_a:[8,53],z_b:53,z_p:53,zadeh:7,zero:[10,11,13,18,39,40,41,47,93],zeromq:[26,54],zeroth:[7,15,43],zip:5,zmq:[5,18,22,50,57],zmq_abort:[54,57,58],zmq_context:[10,11,15,54,57,58],zmq_delete_task:[54,57,58],zmq_delete_tasks_async_recv:[54,57,58],zmq_delete_tasks_async_send:[54,57,58],zmq_get8_dvector:[54,57,58],zmq_get8_ivector:[54,57,58],zmq_get_dmatrix:[54,57,58],zmq_get_dvector:[54,57,58],zmq_get_i8matrix:[54,57,58],zmq_get_imatrix:[54,57,58],zmq_get_int:[54,57,58],zmq_get_int_nompi:[54,57,58],zmq_get_ivector:[54,57,58],zmq_get_n_det:[22,57,58],zmq_get_n_det_alpha_uniqu:[22,57,58],zmq_get_n_det_beta_uniqu:[22,57,58],zmq_get_n_det_gener:[50,57,58],zmq_get_n_det_selector:[50,57,58],zmq_get_n_stat:[22,57,58],zmq_get_n_states_diag:[18,57,58],zmq_get_psi:[22,57,58],zmq_get_psi_bilinear:[22,57,58],zmq_get_psi_bilinear_matrix_column:[22,57,58],zmq_get_psi_bilinear_matrix_ord:[22,57,58],zmq_get_psi_bilinear_matrix_row:[22,57,58],zmq_get_psi_bilinear_matrix_valu:[22,57,58],zmq_get_psi_coef:[22,57,58],zmq_get_psi_det:[22,57,58],zmq_get_psi_det_alpha_uniqu:[22,57,58],zmq_get_psi_det_beta_uniqu:[22,57,58],zmq_get_psi_det_s:[22,57,58],zmq_get_psi_notouch:[22,57,58],zmq_h:5,zmq_lock:[54,57,58],zmq_port:[54,57,58],zmq_port_start:[54,57,58],zmq_pt2:[15,22,28,53,54,57,58],zmq_ptr:54,zmq_put8_dvector:[54,57,58],zmq_put8_ivector:[54,57,58],zmq_put_dmatrix:[54,57,58],zmq_put_dvector:[54,57,58],zmq_put_i8matrix:[54,57,58],zmq_put_imatrix:[54,57,58],zmq_put_int:[54,57,58],zmq_put_ivector:[54,57,58],zmq_put_n_det:[22,57,58],zmq_put_n_det_alpha_uniqu:[22,57,58],zmq_put_n_det_beta_uniqu:[22,57,58],zmq_put_n_det_gener:[50,57,58],zmq_put_n_det_selector:[50,57,58],zmq_put_n_stat:[22,57,58],zmq_put_n_states_diag:[18,57,58],zmq_put_psi:[22,57,58],zmq_put_psi_bilinear:[22,57,58],zmq_put_psi_bilinear_matrix_column:[22,57,58],zmq_put_psi_bilinear_matrix_ord:[22,57,58],zmq_put_psi_bilinear_matrix_row:[22,57,58],zmq_put_psi_bilinear_matrix_valu:[22,57,58],zmq_put_psi_coef:[22,57,58],zmq_put_psi_det:[22,57,58],zmq_put_psi_det_alpha_uniqu:[22,57,58],zmq_put_psi_det_beta_uniqu:[22,57,58],zmq_put_psi_det_s:[22,57,58],zmq_select:[15,22,28,54,57,58],zmq_set_run:[54,57,58],zmq_socket_pair:54,zmq_socket_pair_inproc_address:[54,57,58],zmq_socket_pul:[10,11,15,18,22,54],zmq_socket_pull_inproc_address:[54,57,58],zmq_socket_pull_tcp_address:[10,11,54,57,58],zmq_socket_push:[11,15,18,22,54],zmq_socket_push_inproc_address:[54,57,58],zmq_socket_push_tcp_address:[54,57,58],zmq_socket_sub:54,zmq_socket_sub_tcp_address:[54,57,58],zmq_state:[10,11,15,18,22,50,54,57,58],zmq_to_qp_run_socket:[18,22,50,54]},titles:["Benchmarks","Contributors","License","Some research made with the <em>Quantum Package</em>","The <em>Quantum Package</em>","Installation","The <em>Quantum Package</em>","Selected Configuration Interaction","ao_basis","ao_one_e_integrals","ao_two_e_erf_ints","ao_two_e_ints","aux_quantities","becke_numerical_grid","bitmask module","cipsi","cis","cisd","davidson","davidson_dressed","davidson_undressed","density_for_dft","determinants","dft_keywords","dft_utils_in_r","dft_utils_one_e","dress_zmq","electrons","ezfio_files","fci","generators_cas","generators_full","hartree_fock","iterations","kohn_sham","kohn_sham_rs","mo_basis","mo_guess","mo_one_e_integrals","mo_two_e_erf_ints","mo_two_e_ints","mpi","nuclei","perturbation","pseudo","psiref_cas","psiref_utils","scf_utils","selectors_cassd","selectors_full","selectors_utils","single_ref_method","tools","utils","zmq","Coding conventions","EZFIO","Index for programmers","Index of Providers","Developing plugins","Programming in the <em>Quantum Package</em>","qp_name","qp_test","cis","cisd","diagonalize_h","fci","fcidump","four_idx_transform","ks_scf","molden","print_e_conv","print_wf","pt2","rs_ks_scf","save_natorb","save_one_e_dm","save_ortho_mos","scf","write_integrals_erf","configure","Excited states","Index of commands","Interfaces","Natural orbitals","Working with external plugins","Printing the near-<abbr title=\"Full Configuration Interaction\">FCI</abbr> wave function","qp_convert_output_to_ezfio","qp_create_ezfio","qp_edit","qp_export_as_tgz","qp_plugins","qp_run","qp_set_frozen_core","qp_set_mo_class","qp_stop","qp_update","qpsh","Quick-start guide","&lt;no title&gt;"],titleterms:{"function":[8,9,10,11,13,14,15,16,17,18,22,24,25,28,29,32,33,34,35,36,37,38,39,40,41,43,47,50,52,53,54,57,58,86],"new":59,The:[4,6,16,17,29],Using:[5,88],access:97,algorithm:7,ao_basi:8,ao_one_e_integr:9,ao_two_e_erf_int:10,ao_two_e_int:11,applic:[4,6],approxim:7,architectur:60,assumpt:27,atom:88,aux_quant:12,averag:15,bash:55,basi:88,becke_numerical_grid:13,benchmark:0,bind:5,bitmask:14,calcul:98,cfg:56,choos:98,cipsi:[15,98],cis:[16,63],cisd:[17,64],code:55,command:[82,97],comput:[7,15],configur:[5,7,80],contributor:1,convent:55,converg:0,correct:0,creat:[59,98],custom:88,databas:98,davidson:[0,18],davidson_dress:19,davidson_undress:20,demo:98,density_for_dft:21,depend:5,determin:22,determinist:7,develop:59,dft_keyword:23,dft_utils_in_r:24,dft_utils_one_:25,diagon:0,diagonalize_h:65,docopt:5,dress_zmq:26,electron:27,energi:[0,15],exampl:[4,6,80,87,89,91,92],excit:81,execut:5,extern:[5,85],extract:84,extrapol:15,ezfio:[5,8,9,10,11,12,13,16,17,18,21,22,23,26,27,29,32,33,35,36,38,39,40,42,43,44,47,56,97,98],ezfio_config:56,ezfio_fil:28,fail:5,fci:[15,29,66,86],fcidump:67,few:[4,6],fock:98,fortran:5,four_idx_transform:68,gener:55,generators_ca:30,generators_ful:31,get:97,guid:98,hand:[84,98],hartre:98,hartree_fock:32,help:[5,97],index:[57,58,82],instal:5,interact:7,interfac:83,iren:0,irpf90:[5,55],iter:33,its:5,kohn_sham:34,kohn_sham_r:35,ks_scf:69,licens:2,made:3,mo_basi:36,mo_guess:37,mo_one_e_integr:38,mo_two_e_erf_int:39,mo_two_e_int:40,modifi:7,modul:[14,57],molden:70,mpi:41,natur:84,ninja:5,nuclei:42,ocaml:5,olymp:0,option:56,orbit:84,packag:[3,4,6,60,83,97],paramet:[8,9,10,11,12,13,16,17,18,21,22,23,26,27,29,32,33,35,36,38,39,40,42,43,44,47],perturb:43,plugin:[59,85],point:[16,17,29],potenti:88,print:86,print_e_conv:71,print_wf:72,program:[16,17,29,32,34,35,52,60,82,97],programm:[16,17,29,57],provid:[8,9,10,11,13,14,15,18,20,21,22,23,24,25,27,28,29,31,32,33,34,35,36,37,38,39,40,41,42,43,47,49,50,53,54,57,58],pseudo:[44,88],psiref_ca:45,psiref_util:46,pt2:[0,7,15,73],python:55,qp_convert_output_to_ezfio:87,qp_create_ezfio:88,qp_edit:89,qp_export_as_tgz:90,qp_name:61,qp_plugin:91,qp_run:92,qp_set_frozen_cor:93,qp_set_mo_class:94,qp_stop:95,qp_test:62,qp_updat:96,qpsh:97,quantum:[3,4,6,60,83,97],quick:98,repositori:59,requir:[5,56],research:3,rs_ks_scf:74,run:[97,98],save_natorb:75,save_one_e_dm:76,save_ortho_mo:77,scf:78,scf_util:47,script:55,select:7,selectors_cassd:48,selectors_ful:49,selectors_util:50,set:88,shell:55,simpl:7,single_ref_method:51,some:3,space:[7,98],specif:5,start:98,state:[15,81],stochast:7,subroutin:[8,9,10,11,13,14,15,16,17,18,22,24,25,28,29,32,33,34,35,36,37,38,39,40,41,43,47,50,52,53,54,57,58],summari:84,target:98,text:7,tool:52,usag:[61,62,80,87,88,89,90,91,92,93,94,95,96],user:[16,17,29],util:53,variat:0,video:98,view:[16,17,29],wave:86,what:[4,6],work:85,write_integrals_erf:79,zeromq:5,zlib:5,zmq:54}})
View Git Blame Copy Permalink