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QuantumPackage/doc/searchindex.js
Anthony Scemama b7c7fd7e6f Introduced doc
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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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:[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:[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rch_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,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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 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