Index

_

__init__() (quemb.kbe.autofrag.AutogenArgs method) (quemb.kbe.fragment.FragPart method) (quemb.kbe.lo.KMF method) (quemb.kbe.lo.Mixin_k_Localize method) (quemb.kbe.misc.storePBE method) (quemb.kbe.pbe.BE method) (quemb.kbe.pfrag.Frags method) (quemb.molbe.autofrag.AutogenArgs method) (quemb.molbe.autofrag.FragPart method) (quemb.molbe.chemfrag.BondConnectivity method) (quemb.molbe.chemfrag.ChemFragPart method) (quemb.molbe.chemfrag.ChemGenArgs method) (quemb.molbe.chemfrag.Fragmented method) (quemb.molbe.chemfrag.PurelyStructureFragmented method) (quemb.molbe.eri_sparse_DF.MutableSemiSparse3DTensor method) (quemb.molbe.eri_sparse_DF.SemiSparse3DTensor method) (quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor method) (quemb.molbe.graphfrag.GraphGenArgs method) (quemb.molbe.graphfrag.GraphGenUtility method) (quemb.molbe.mbe.BE method) (quemb.molbe.mbe.storeBE method) (quemb.molbe.mf_interfaces.orca_interface.OrcaArgs method) (quemb.molbe.opt.BEOPT method) (quemb.molbe.pfrag.Frags method) (quemb.molbe.solver.DMRG_ArgsUser method) (quemb.molbe.solver.SHCI_ArgsUser method) (quemb.molbe.solver.UserSolverArgs method) (quemb.molbe.ube.UBE method) (quemb.shared.config.Settings method) (quemb.shared.external.optqn.FrankQN method) (quemb.shared.helper.FunctionTimer method) (quemb.shared.helper.Timer method) (quemb.shared.manage_scratch.WorkDir method) (quemb.shared.numba_helpers.PreIncr method) (quemb.shared.numba_helpers.SortedIntSet method) (quemb.shared.typing.SupportsRichComparison method)

_lookup (quemb.shared.numba_helpers.SortedIntSet attribute)

A

account_for_symmetry() (in module quemb.molbe.eri_sparse_DF) add() (quemb.shared.numba_helpers.SortedIntSet method) add_center_atom (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) add_check_k() (in module quemb.kbe.autofrag) add_docstring() (in module quemb.shared.helper) add_init_docstring() (in module quemb.shared.helper) all_centers_are_origins() (quemb.kbe.fragment.FragPart method) (quemb.molbe.autofrag.FragPart method) (quemb.molbe.chemfrag.ChemFragPart method) allcen (quemb.kbe.fragment.FragPart attribute) AO_per_atom (quemb.molbe.chemfrag.Fragmented attribute) AO_per_edge_per_frag (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) (quemb.molbe.chemfrag.Fragmented attribute)

AO_per_frag (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) (quemb.molbe.chemfrag.Fragmented attribute) AO_per_motif (quemb.molbe.chemfrag.Fragmented attribute) AO_reachable_by_MO (quemb.molbe.eri_sparse_DF.SemiSparse3DTensor attribute) AO_reachable_by_MO_with_offsets (quemb.molbe.eri_sparse_DF.SemiSparse3DTensor attribute) AOIdx (in module quemb.shared.typing) approx_S_abs() (in module quemb.molbe.eri_sparse_DF) are_equal() (in module quemb.molbe.helper) argsort() (in module quemb.shared.helper) atoms_per_frag (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) atoms_per_motif (quemb.molbe.chemfrag.BondConnectivity attribute) autogen() (in module quemb.kbe.autofrag) (in module quemb.molbe.autofrag) AutogenArgs (class in quemb.kbe.autofrag) (class in quemb.molbe.autofrag)

B

BE (class in quemb.kbe.pbe) (class in quemb.molbe.mbe) be2fcidump() (in module quemb.molbe.misc) be2puffin() (in module quemb.molbe.misc) be_func() (in module quemb.molbe.solver) be_func_parallel() (in module quemb.molbe.be_parallel) be_func_parallel_u() (in module quemb.molbe.be_parallel) be_func_u() (in module quemb.molbe.solver)

be_reduce() (in module quemb.kbe.autofrag) BEOPT (class in quemb.molbe.opt) block_extra_keyword (quemb.molbe.solver.DMRG_ArgsUser attribute) blocks (quemb.molbe.mf_interfaces.orca_interface.OrcaArgs attribute) BondConnectivity (class in quemb.molbe.chemfrag) bonds_atoms (quemb.molbe.chemfrag.BondConnectivity attribute) (quemb.molbe.chemfrag.ChemGenArgs attribute) bonds_motifs (quemb.molbe.chemfrag.BondConnectivity attribute)

C

C (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) C_core (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) cano_orth() (in module quemb.shared.external.lo_helper) ccsdres_func() (in module quemb.shared.external.optqn) CenterIdx (in module quemb.shared.typing) centers_per_frag (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) ChemFragPart (class in quemb.molbe.chemfrag) chemgen() (in module quemb.molbe.chemfrag) ChemGenArgs (class in quemb.molbe.chemfrag) class_type (quemb.molbe.eri_sparse_DF.MutableSemiSparse3DTensor attribute) (quemb.molbe.eri_sparse_DF.SemiSparse3DTensor attribute) (quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor attribute) (quemb.shared.numba_helpers.PreIncr attribute) (quemb.shared.numba_helpers.SortedIntSet attribute) clean_overlap() (in module quemb.shared.helper) cleanup() (quemb.shared.manage_scratch.WorkDir method) cleanup_at_end (quemb.shared.manage_scratch.WorkDir attribute) clear_directory() (in module quemb.shared.helper) compute_energy_full() (quemb.molbe.mbe.BE method) (quemb.molbe.ube.UBE method)

conn_data (quemb.molbe.chemfrag.Fragmented attribute) (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) connectivity (quemb.molbe.graphfrag.GraphGenArgs attribute) cons_fock() (quemb.kbe.pfrag.Frags method) (quemb.molbe.pfrag.Frags method) cons_h1() (quemb.kbe.pfrag.Frags method) contract_with_TA_1st() (in module quemb.molbe.eri_sparse_DF) contract_with_TA_2nd_to_dense() (in module quemb.molbe.eri_sparse_DF) contract_with_TA_2nd_to_sym_dense() (in module quemb.molbe.eri_sparse_DF) contract_with_TA_2nd_to_sym_sparse() (in module quemb.molbe.eri_sparse_DF) conv_tol (quemb.molbe.opt.BEOPT attribute) conversions_AO_shell() (in module quemb.molbe.eri_sparse_DF) copy_docstring() (in module quemb.shared.helper) core_list (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) core_veff (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) count (quemb.shared.numba_helpers.PreIncr attribute) cphf_kernel() (in module quemb.shared.external.cphf_utils) cphf_kernel_batch() (in module quemb.shared.external.cphf_utils) create_mf() (in module quemb.molbe.mf_interfaces.pyscf_interface) cutoff (quemb.molbe.graphfrag.GraphGenArgs attribute)

D

delete_multiple_files() (in module quemb.shared.helper) dense_data (quemb.molbe.eri_sparse_DF.SemiSparse3DTensor attribute) DMRG_ArgsUser (class in quemb.molbe.solver)

dot_gen() (in module quemb.shared.external.lo_helper) dump_scf() (in module quemb.molbe.mf_interfaces.main) dump_settings() (in module quemb.shared.config)

E

E_core (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) Ebe (quemb.molbe.opt.BEOPT attribute) ebe_hf (quemb.molbe.opt.BEOPT attribute) EdgeIdx (in module quemb.shared.typing) edges_per_frag (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) ek (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) elapsed() (quemb.shared.helper.Timer method) ensure() (in module quemb.shared.helper) ensure_empty (quemb.shared.manage_scratch.WorkDir attribute) enuc (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) (quemb.molbe.opt.BEOPT attribute)

eri_file (quemb.kbe.pbe.BE attribute) (quemb.molbe.mbe.BE attribute) eritransform_parallel() (in module quemb.kbe.pbe) err (quemb.molbe.opt.BEOPT attribute) ewald_sum() (quemb.kbe.pbe.BE method) exch_reachable (quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor attribute) exch_reachable_unique (quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor attribute) exch_reachable_unique_with_offsets (quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor attribute) exch_reachable_with_offsets (quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor attribute) export_graph() (quemb.molbe.graphfrag.GraphGenUtility static method) extend_with() (in module quemb.shared.numba_helpers)

F

find_screening_radius() (in module quemb.molbe.eri_sparse_DF) fobj (quemb.kbe.pbe.BE attribute) (quemb.molbe.mbe.BE attribute) Fobjs (quemb.molbe.opt.BEOPT attribute) force_cleanup (quemb.molbe.solver.DMRG_ArgsUser attribute) frag_structure (quemb.molbe.chemfrag.Fragmented attribute) frag_type (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) fragmentate() (in module quemb.kbe.fragment) (in module quemb.molbe.fragment) Fragmented (class in quemb.molbe.chemfrag) fragmented (quemb.molbe.chemfrag.ChemFragPart attribute) FragmentIdx (in module quemb.shared.typing) FragPart (class in quemb.kbe.fragment) (class in quemb.molbe.autofrag) Frags (class in quemb.kbe.pfrag) (class in quemb.molbe.pfrag)

frank_get_fock() (in module quemb.shared.external.uccsd_eri) frank_get_veff() (in module quemb.shared.external.uccsd_eri) FrankQN (class in quemb.shared.external.optqn) from_cartesian() (quemb.molbe.chemfrag.BondConnectivity class method) from_cell() (quemb.molbe.chemfrag.BondConnectivity class method) from_conn_data() (quemb.molbe.chemfrag.PurelyStructureFragmented class method) from_environment() (quemb.shared.manage_scratch.WorkDir class method) from_frag_structure() (quemb.molbe.chemfrag.Fragmented class method) from_mole() (quemb.molbe.chemfrag.BondConnectivity class method) (quemb.molbe.chemfrag.Fragmented class method) (quemb.molbe.chemfrag.PurelyStructureFragmented class method) frozen_core (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) (quemb.molbe.chemfrag.Fragmented attribute) FunctionTimer (class in quemb.shared.helper)

G

gamma_1d (quemb.kbe.autofrag.AutogenArgs attribute) gamma_2d (quemb.kbe.autofrag.AutogenArgs attribute) gauss_sum() (in module quemb.shared.helper) get_all_BE_fragments() (quemb.molbe.chemfrag.BondConnectivity method) get_aoind_by_atom() (in module quemb.shared.external.lo_helper) get_atbe_Jblock_frag() (in module quemb.shared.external.optqn) get_atom_per_AO() (in module quemb.molbe.eri_sparse_DF) get_atom_per_MO() (in module quemb.molbe.eri_sparse_DF) get_autocratically_matched() (quemb.molbe.chemfrag.PurelyStructureFragmented method) get_be_error_jacobian() (in module quemb.shared.external.optqn) (quemb.kbe.pbe.BE method) (quemb.molbe.mbe.BE method) (quemb.molbe.ube.UBE method) get_be_error_jacobian_selffrag() (in module quemb.shared.external.optqn) get_BE_fragment() (quemb.molbe.chemfrag.BondConnectivity method) get_blocks() (in module quemb.molbe.eri_sparse_DF) get_Bnfn() (quemb.shared.external.optqn.FrankQN method) get_calling_function_name() (in module quemb.shared.helper) get_cano_orth_mat() (in module quemb.shared.external.lo_helper) get_complement() (in module quemb.molbe.eri_sparse_DF) get_core() (in module quemb.molbe.helper) get_cphf_A() (in module quemb.shared.external.cphf_utils) get_cphf_rhs() (in module quemb.shared.external.cphf_utils) get_cpuhf_A() (in module quemb.shared.external.cphf_utils) get_cpuhf_A_spin_eri() (in module quemb.shared.external.cphf_utils) get_cpuhf_A_spinless_eri() (in module quemb.shared.external.cphf_utils) get_cpuhf_u() (in module quemb.shared.external.cphf_utils) get_cpuhf_u_batch() (in module quemb.shared.external.cphf_utils) get_dense_integrals() (in module quemb.molbe.eri_sparse_DF) get_dF_r() (in module quemb.shared.external.cpmp2_utils) get_dF_u() (in module quemb.shared.external.cpmp2_utils) get_Diajb_r() (in module quemb.shared.external.cpmp2_utils) get_Diajb_u() (in module quemb.shared.external.cpmp2_utils) get_dmoe_F_r() (in module quemb.shared.external.cpmp2_utils) get_dmoe_F_u() (in module quemb.shared.external.cpmp2_utils) get_dP_lagrangian() (in module quemb.shared.external.cphf_utils) get_dPccsdurlx_batch_u() (in module quemb.shared.external.jac_utils) get_dPmp2_batch_r() (in module quemb.shared.external.cpmp2_utils) get_dPmp2_batch_u() (in module quemb.shared.external.cpmp2_utils) get_dt1ao_an() (in module quemb.shared.external.jac_utils) get_dVmogen_r() (in module quemb.shared.external.jac_utils) get_dVovov_r() (in module quemb.shared.external.cpmp2_utils) get_dVovov_u() (in module quemb.shared.external.cpmp2_utils) get_eri() (in module quemb.molbe.helper) get_flexible_n_eri() (in module quemb.shared.helper) get_frag_energy() (in module quemb.molbe.helper) get_frag_energy_u() (in module quemb.molbe.helper) get_FragPart() (quemb.molbe.chemfrag.Fragmented method)

get_full_u() (in module quemb.shared.external.cphf_utils) get_full_u_batch() (in module quemb.shared.external.cphf_utils) get_full_u_F_r() (in module quemb.shared.external.cpmp2_utils) get_full_u_F_u() (in module quemb.shared.external.cpmp2_utils) get_iao() (in module quemb.molbe.lo) get_iao_k() (in module quemb.kbe.lo) get_loc() (in module quemb.molbe.lo) get_mf() (in module quemb.molbe.mf_interfaces.main) get_mf_orca() (in module quemb.molbe.mf_interfaces.orca_interface) get_mf_pyscf() (in module quemb.molbe.mf_interfaces.pyscf_interface) get_nsocc() (quemb.kbe.pfrag.Frags method) (quemb.molbe.pfrag.Frags method) get_orbs_per_atom() (in module quemb.molbe.eri_sparse_DF) get_orbs_reachable_by_atom() (in module quemb.molbe.eri_sparse_DF) get_orbs_reachable_by_orb() (in module quemb.molbe.eri_sparse_DF) get_orca_basis() (in module quemb.molbe.mf_interfaces.orca_interface) get_pao() (in module quemb.molbe.lo) get_pao_k() (in module quemb.kbe.lo) get_pao_native_k() (in module quemb.kbe.lo) get_phase() (in module quemb.kbe.misc) get_phase1() (in module quemb.kbe.misc) get_Pmp2_r() (in module quemb.shared.external.cpmp2_utils) get_Pmp2_u() (in module quemb.shared.external.cpmp2_utils) get_reachable() (in module quemb.molbe.eri_sparse_DF) get_rhf_dP_from_u() (in module quemb.shared.external.cphf_utils) get_scfObj() (in module quemb.molbe.helper) get_screened() (in module quemb.molbe.eri_sparse_DF) get_sparse_D_ints_and_coeffs() (in module quemb.molbe.eri_sparse_DF) get_sparse_P_mu_nu() (in module quemb.molbe.eri_sparse_DF) get_string() (quemb.molbe.chemfrag.PurelyStructureFragmented method) get_subgraphs() (quemb.molbe.graphfrag.GraphGenUtility static method) get_symm_mat_pow() (in module quemb.shared.external.lo_helper) get_symm_orth_mat() (in module quemb.shared.external.lo_helper) get_t1() (in module quemb.shared.external.jac_utils) get_uhf_dP_from_u() (in module quemb.shared.external.cphf_utils) get_veff() (in module quemb.kbe.helper) (in module quemb.molbe.helper) get_Vmogen_r() (in module quemb.shared.external.jac_utils) get_vpots_frag() (in module quemb.shared.external.optqn) get_xovlp() (in module quemb.molbe.lo) get_xovlp_k() (in module quemb.kbe.lo) get_zvec() (in module quemb.shared.external.cphf_utils) GlobalAOIdx (in module quemb.shared.typing) GlobalMOIdx (in module quemb.shared.typing) graphgen() (in module quemb.molbe.graphfrag) GraphGenArgs (class in quemb.molbe.graphfrag) GraphGenUtility (class in quemb.molbe.graphfrag) grid_S_abs() (in module quemb.molbe.eri_sparse_DF)

H

H_atoms (quemb.molbe.chemfrag.BondConnectivity attribute) H_per_motif (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.BondConnectivity attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) hci_cutoff (quemb.molbe.solver.SHCI_ArgsUser attribute) hci_pt (quemb.molbe.solver.SHCI_ArgsUser attribute) hcore (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute)

hf_dm (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) hf_etot (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) hf_veff (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) hfres_func() (in module quemb.shared.external.optqn)

I

iao_valence_basis (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) iao_valence_mol (quemb.molbe.chemfrag.Fragmented attribute) iao_valence_only (quemb.molbe.autofrag.AutogenArgs attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) identify_contiguous_blocks() (in module quemb.molbe.eri_sparse_DF) idx() (quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor method) incr() (quemb.shared.numba_helpers.PreIncr method) initialize() (quemb.kbe.pbe.BE method) (quemb.molbe.mbe.BE method) (quemb.molbe.ube.UBE method)

initialize_pot() (in module quemb.kbe.pbe) (in module quemb.molbe.mbe) (in module quemb.molbe.ube) integral_direct_DF() (in module quemb.molbe.eri_onthefly) INTEGRAL_TRANSFORM_MAX_MEMORY (quemb.shared.config.Settings attribute) interlayer (quemb.kbe.autofrag.AutogenArgs attribute) IntTransforms (in module quemb.molbe.mbe) is_ordered() (quemb.molbe.chemfrag.PurelyStructureFragmented method) items (quemb.shared.numba_helpers.SortedIntSet attribute) iter (quemb.molbe.opt.BEOPT attribute)

J

jitclass() (in module quemb.shared.helper)

K

kfrag_func() (in module quemb.kbe.autofrag) KMF (class in quemb.kbe.lo)

kpt (quemb.kbe.fragment.FragPart attribute) KwargDict (in module quemb.shared.typing)

L

libint2pyscf() (in module quemb.molbe.misc) line_search_LF() (in module quemb.shared.external.optqn) lmo_coeff (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) lo_method (quemb.kbe.pbe.BE attribute) (quemb.molbe.mbe.BE attribute)

load_scf() (in module quemb.molbe.mf_interfaces.main) localize() (quemb.kbe.lo.Mixin_k_Localize method) (quemb.kbe.pbe.BE method) (quemb.molbe.mbe.BE method) (quemb.molbe.ube.UBE method) long_bond (quemb.kbe.autofrag.AutogenArgs attribute)

M

make_eris_incore() (in module quemb.shared.external.uccsd_eri) make_rdm1_ccsd_t1() (in module quemb.shared.external.ccsd_rdm) make_rdm1_uccsd() (in module quemb.shared.external.ccsd_rdm) make_rdm2_uccsd() (in module quemb.shared.external.ccsd_rdm) make_rdm2_urlx() (in module quemb.shared.external.ccsd_rdm) make_subdir() (quemb.shared.manage_scratch.WorkDir method) make_uhf_obj() (in module quemb.shared.external.unrestricted_utils) Matrix (in module quemb.shared.typing) max_iter (quemb.molbe.solver.DMRG_ArgsUser attribute) max_mem (quemb.molbe.solver.DMRG_ArgsUser attribute) max_noise (quemb.molbe.solver.DMRG_ArgsUser attribute) max_space (quemb.molbe.opt.BEOPT attribute) maxM (quemb.molbe.solver.DMRG_ArgsUser attribute) memory_MB (quemb.molbe.mf_interfaces.orca_interface.OrcaArgs attribute) merge_dictionaries() (in module quemb.shared.numba_helpers) message (quemb.shared.helper.Timer attribute) mf (quemb.kbe.pbe.BE attribute) (quemb.molbe.mbe.BE attribute) min_tol (quemb.molbe.solver.DMRG_ArgsUser attribute) Mixin_k_Localize (class in quemb.kbe.lo) modify_atom_data (quemb.molbe.chemfrag.ChemGenArgs attribute) module quemb.kbe quemb.kbe.autofrag quemb.kbe.fragment quemb.kbe.helper quemb.kbe.lo quemb.kbe.misc quemb.kbe.pbe quemb.kbe.pfrag quemb.kbe.solver quemb.molbe quemb.molbe.autofrag quemb.molbe.be_parallel quemb.molbe.chemfrag quemb.molbe.eri_onthefly quemb.molbe.eri_sparse_DF quemb.molbe.fragment quemb.molbe.graphfrag quemb.molbe.helper quemb.molbe.lo quemb.molbe.mbe quemb.molbe.mf_interfaces quemb.molbe.mf_interfaces.main quemb.molbe.mf_interfaces.orca_interface quemb.molbe.mf_interfaces.pyscf_interface quemb.molbe.misc quemb.molbe.opt quemb.molbe.pfrag quemb.molbe.solver quemb.molbe.ube quemb.shared quemb.shared.config quemb.shared.external quemb.shared.external.ccsd_rdm quemb.shared.external.cphf_utils quemb.shared.external.cpmp2_utils quemb.shared.external.jac_utils quemb.shared.external.lo_helper quemb.shared.external.optqn quemb.shared.external.uccsd_eri quemb.shared.external.unrestricted_utils quemb.shared.helper quemb.shared.io quemb.shared.manage_scratch quemb.shared.numba_helpers quemb.shared.typing

MOIdx (in module quemb.shared.typing) mol (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) (quemb.molbe.chemfrag.Fragmented attribute) (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) MotifIdx (in module quemb.shared.typing) motifs (quemb.molbe.chemfrag.BondConnectivity attribute) motifs_per_frag (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) mp2res_func() (in module quemb.shared.external.optqn) MutableSemiSparse3DTensor (class in quemb.molbe.eri_sparse_DF)

N

n_BE (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) n_eri() (in module quemb.shared.helper) n_frag (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) n_procs (quemb.molbe.mf_interfaces.orca_interface.OrcaArgs attribute) n_symmetric() (in module quemb.shared.helper) nao (quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor attribute) natom (quemb.kbe.fragment.FragPart attribute) naux (quemb.molbe.eri_sparse_DF.SemiSparse3DTensor attribute) (quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor attribute) ncore (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute)

ncore_() (in module quemb.shared.helper) nearestof2coord() (in module quemb.kbe.autofrag) nelec (quemb.molbe.solver.DMRG_ArgsUser attribute) next_step() (quemb.shared.external.optqn.FrankQN method) njit() (in module quemb.shared.helper) no_core_idx (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) Nocc (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) (quemb.molbe.opt.BEOPT attribute) norb (quemb.molbe.solver.DMRG_ArgsUser attribute) normalize_column_signs() (in module quemb.shared.helper) nproc (quemb.molbe.opt.BEOPT attribute) nx (quemb.kbe.autofrag.AutogenArgs attribute) ny (quemb.kbe.autofrag.AutogenArgs attribute) nz (quemb.kbe.autofrag.AutogenArgs attribute)

O

objfunc() (quemb.molbe.opt.BEOPT method) ompnum (quemb.molbe.opt.BEOPT attribute) oneshot() (quemb.kbe.pbe.BE method) (quemb.molbe.mbe.BE method) (quemb.molbe.ube.UBE method) only_chem (quemb.molbe.opt.BEOPT attribute) optimize() (quemb.kbe.pbe.BE method) (quemb.molbe.mbe.BE method) (quemb.molbe.opt.BEOPT method) (quemb.molbe.ube.UBE method)

OrbitalIdx (in module quemb.shared.typing) OrcaArgs (class in quemb.molbe.mf_interfaces.orca_interface) origin_per_frag (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) OriginIdx (in module quemb.shared.typing)

P

P_core (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) parallel_fock_wrapper() (in module quemb.kbe.pbe) parallel_scf_wrapper() (in module quemb.kbe.pbe) path (quemb.shared.manage_scratch.WorkDir attribute) PathLike (in module quemb.shared.typing) perpend_dist (quemb.kbe.autofrag.AutogenArgs attribute) perpend_dist_tol (quemb.kbe.autofrag.AutogenArgs attribute) pot (quemb.molbe.opt.BEOPT attribute)

PreIncr (class in quemb.shared.numba_helpers) print_energy() (in module quemb.kbe.misc) print_energy_cumulant() (in module quemb.molbe.misc) print_energy_noncumulant() (in module quemb.molbe.misc) print_ini() (quemb.kbe.pbe.BE method) (quemb.molbe.mbe.BE method) (quemb.molbe.ube.UBE method) print_top() (quemb.shared.helper.FunctionTimer method) PurelyStructureFragmented (class in quemb.molbe.chemfrag)

Q

quemb.kbe module quemb.kbe.autofrag module quemb.kbe.fragment module quemb.kbe.helper module quemb.kbe.lo module quemb.kbe.misc module quemb.kbe.pbe module quemb.kbe.pfrag module quemb.kbe.solver module quemb.molbe module quemb.molbe.autofrag module quemb.molbe.be_parallel module quemb.molbe.chemfrag module quemb.molbe.eri_onthefly module quemb.molbe.eri_sparse_DF module quemb.molbe.fragment module quemb.molbe.graphfrag module quemb.molbe.helper module quemb.molbe.lo module quemb.molbe.mbe module quemb.molbe.mf_interfaces module quemb.molbe.mf_interfaces.main module quemb.molbe.mf_interfaces.orca_interface module

quemb.molbe.mf_interfaces.pyscf_interface module quemb.molbe.misc module quemb.molbe.opt module quemb.molbe.pfrag module quemb.molbe.solver module quemb.molbe.ube module quemb.shared module quemb.shared.config module quemb.shared.external module quemb.shared.external.ccsd_rdm module quemb.shared.external.cphf_utils module quemb.shared.external.cpmp2_utils module quemb.shared.external.jac_utils module quemb.shared.external.lo_helper module quemb.shared.external.optqn module quemb.shared.external.uccsd_eri module quemb.shared.external.unrestricted_utils module quemb.shared.helper module quemb.shared.io module quemb.shared.manage_scratch module quemb.shared.numba_helpers module quemb.shared.typing module

R

ravel_C() (in module quemb.shared.helper) ravel_eri_idx() (in module quemb.shared.helper) ravel_Fortran() (in module quemb.shared.helper) ravel_symmetric() (in module quemb.shared.helper) rdm1_fullbasis() (quemb.molbe.mbe.BE method) (quemb.molbe.ube.UBE method) read_heff() (quemb.kbe.pbe.BE method) (quemb.molbe.mbe.BE method) (quemb.molbe.ube.UBE method) ref_frag_idx_per_edge (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) ref_frag_idx_per_edge_per_frag (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) register_clean_exit() (in module quemb.shared.helper) relAO_in_ref_per_edge_per_frag (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) (quemb.molbe.chemfrag.Fragmented attribute) relAO_per_center_per_frag (quemb.molbe.chemfrag.Fragmented attribute) relAO_per_edge_per_frag (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) (quemb.molbe.chemfrag.Fragmented attribute)

relAO_per_motif_per_frag (quemb.molbe.chemfrag.Fragmented attribute) relAO_per_origin_per_frag (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute) (quemb.molbe.chemfrag.Fragmented attribute) RelAOIdx (in module quemb.shared.typing) RelAOIdxInRef (in module quemb.shared.typing) relax_density (quemb.molbe.opt.BEOPT attribute) remove() (quemb.shared.numba_helpers.SortedIntSet method) remove_core_mo() (in module quemb.molbe.lo) remove_core_mo_k() (in module quemb.kbe.lo) remove_nonnunique_frags (quemb.molbe.graphfrag.GraphGenArgs attribute) reorder_by_atom_() (in module quemb.shared.external.lo_helper) reorder_frags() (quemb.molbe.autofrag.FragPart method) (quemb.molbe.chemfrag.ChemFragPart method) (quemb.molbe.chemfrag.Fragmented method) (quemb.molbe.chemfrag.PurelyStructureFragmented method) reset() (quemb.shared.helper.FunctionTimer method) restore_eri_gen() (in module quemb.shared.external.unrestricted_utils) restrict_keys() (in module quemb.molbe.chemfrag) return_frag_data (quemb.molbe.solver.SHCI_ArgsUser attribute) root (quemb.molbe.solver.DMRG_ArgsUser attribute) run_solver() (in module quemb.molbe.be_parallel) run_solver_u() (in module quemb.molbe.be_parallel)

S

S (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) save() (quemb.kbe.pbe.BE method) (quemb.molbe.mbe.BE method) (quemb.molbe.ube.UBE method) scf() (quemb.kbe.pfrag.Frags method) (quemb.molbe.pfrag.Frags method) schedule_kwargs (quemb.molbe.solver.DMRG_ArgsUser attribute) schmidt_decomp_svd() (in module quemb.kbe.solver) schmidt_decomposition() (in module quemb.molbe.pfrag) scratch_dir (quemb.molbe.opt.BEOPT attribute) SCRATCH_ROOT (quemb.shared.config.Settings attribute) sd() (quemb.kbe.pfrag.Frags method) (quemb.molbe.pfrag.Frags method) self_match (quemb.kbe.fragment.FragPart attribute) SemiSparse3DTensor (class in quemb.molbe.eri_sparse_DF) SemiSparseSym3DTensor (class in quemb.molbe.eri_sparse_DF) set_udim() (quemb.kbe.pfrag.Frags method) (quemb.molbe.pfrag.Frags method) Settings (class in quemb.shared.config) sgeom() (in module quemb.kbe.misc) shape (quemb.molbe.eri_sparse_DF.SemiSparse3DTensor attribute) (quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor attribute)

shared_centers_exist() (quemb.molbe.chemfrag.PurelyStructureFragmented method) SHCI_ArgsUser (class in quemb.molbe.solver) ShellIdx (in module quemb.shared.typing) sidefunc() (in module quemb.kbe.autofrag) simple_keywords (quemb.molbe.mf_interfaces.orca_interface.OrcaArgs attribute) solve_block2() (in module quemb.molbe.solver) solve_ccsd() (in module quemb.molbe.solver) solve_error() (in module quemb.molbe.solver) solve_mp2() (in module quemb.molbe.solver) solve_uccsd() (in module quemb.molbe.solver) solver (quemb.molbe.opt.BEOPT attribute) solver_args (quemb.molbe.opt.BEOPT attribute) SortedIntSet (class in quemb.shared.numba_helpers) start (quemb.shared.helper.Timer attribute) startM (quemb.molbe.solver.DMRG_ArgsUser attribute) stats (quemb.shared.helper.FunctionTimer attribute) storeBE (class in quemb.molbe.mbe) storePBE (class in quemb.kbe.misc) str_elapsed() (quemb.shared.helper.Timer method) SupportsRichComparison (class in quemb.shared.typing) surround() (in module quemb.kbe.autofrag) swallow_replace (quemb.molbe.chemfrag.ChemGenArgs attribute) symm_orth() (in module quemb.shared.external.lo_helper) symmetric_different_size() (in module quemb.shared.helper)

T

T (in module quemb.shared.typing) T_dtype_co (in module quemb.shared.typing) Tensor (in module quemb.shared.typing) Tensor3D (in module quemb.shared.typing) Tensor4D (in module quemb.shared.typing) Tensor5D (in module quemb.shared.typing) Tensor6D (in module quemb.shared.typing) Tensor7D (in module quemb.shared.typing) timeit() (quemb.shared.helper.FunctionTimer method) Timer (class in quemb.shared.helper) to_dense() (quemb.molbe.eri_sparse_DF.MutableSemiSparse3DTensor method) (quemb.molbe.eri_sparse_DF.SemiSparse3DTensor method) (quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor method)

to_Frags() (quemb.kbe.fragment.FragPart method) (quemb.molbe.autofrag.FragPart method) (quemb.molbe.chemfrag.ChemFragPart method) to_numba_dict() (in module quemb.shared.numba_helpers) to_numba_input() (in module quemb.molbe.eri_sparse_DF) transform_sparse_DF_integral_cpp() (in module quemb.molbe.eri_sparse_DF) transform_sparse_DF_integral_cpp_gpu() (in module quemb.molbe.eri_sparse_DF) transform_sparse_DF_integral_nb() (in module quemb.molbe.eri_sparse_DF) traverse_nonzero() (in module quemb.molbe.eri_sparse_DF) treat_H_different (quemb.molbe.chemfrag.BondConnectivity attribute) (quemb.molbe.chemfrag.ChemGenArgs attribute) trustRegion() (in module quemb.shared.external.optqn) twodot_to_onedot (quemb.molbe.solver.DMRG_ArgsUser attribute)

U

UBE (class in quemb.molbe.ube) ube2fcidump() (in module quemb.molbe.misc) uccsd_restore_eris() (in module quemb.shared.external.unrestricted_utils) union_of_frag_MOs_and_index() (in module quemb.molbe.pfrag) union_of_seqs() (in module quemb.shared.helper) unique_dense_data (quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor attribute) unitcell (quemb.kbe.fragment.FragPart attribute) unravel_eri_idx() (in module quemb.shared.helper) unravel_symmetric() (in module quemb.shared.helper) unused() (in module quemb.shared.helper)

update_ebe_hf() (quemb.kbe.pfrag.Frags method) (quemb.molbe.pfrag.Frags method) update_fock() (quemb.kbe.pbe.BE method) (quemb.molbe.mbe.BE method) (quemb.molbe.ube.UBE method) update_heff() (quemb.kbe.pfrag.Frags method) (quemb.molbe.pfrag.Frags method) use_cumulant (quemb.molbe.opt.BEOPT attribute) UserSolverArgs (class in quemb.molbe.solver) uvo_as_full_u_batch() (in module quemb.shared.external.cphf_utils)

V

vdW_radius (quemb.molbe.chemfrag.ChemGenArgs attribute)

Vector (in module quemb.shared.typing)

W

W (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) warn_large_fragment() (in module quemb.kbe.autofrag) weight_and_relAO_per_center_per_frag (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.ChemFragPart attribute)

WorkDir (class in quemb.shared.manage_scratch) write_cube() (in module quemb.shared.io) write_geom() (quemb.molbe.chemfrag.PurelyStructureFragmented method) write_heff() (quemb.kbe.pbe.BE method) (quemb.molbe.mbe.BE method) (quemb.molbe.ube.UBE method)