Index

_

__init__() (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.FragmentMap method) (quemb.molbe.autofrag.FragPart method) (quemb.molbe.autofrag.GraphGenArgs method) (quemb.molbe.chemfrag.BondConnectivity method) (quemb.molbe.chemfrag.ChemGenArgs method) (quemb.molbe.chemfrag.Fragmented method) (quemb.molbe.chemfrag.PurelyStructureFragmented method) (quemb.molbe.lo.MixinLocalize method) (quemb.molbe.mbe.BE method) (quemb.molbe.mbe.storeBE 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.sparse_2el_integral.TwoElIntegral method) (quemb.molbe.ube.UBE method) (quemb.shared.config.Settings method) (quemb.shared.external.optqn.FrankQN method) (quemb.shared.helper.Timer method) (quemb.shared.manage_scratch.WorkDir method)

A

add_center_atom (quemb.molbe.autofrag.FragPart attribute) add_check_k() (in module quemb.kbe.autofrag) add_docstring() (in module quemb.shared.helper) add_init_docstring() (in module quemb.shared.helper) adjacency_graph (quemb.molbe.autofrag.FragmentMap attribute) adjacency_mat (quemb.molbe.autofrag.FragmentMap attribute) allcen (quemb.kbe.fragment.FragPart attribute) AO_per_atom (quemb.molbe.chemfrag.Fragmented attribute) AO_per_edge_per_frag (quemb.molbe.chemfrag.Fragmented attribute)

AO_per_frag (quemb.molbe.chemfrag.Fragmented attribute) AO_per_motif (quemb.molbe.chemfrag.Fragmented attribute) AOIdx (in module quemb.shared.typing) are_equal() (in module quemb.molbe.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.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) 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) center (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragmentMap attribute) (quemb.molbe.autofrag.FragPart attribute) center_atom (quemb.molbe.autofrag.FragmentMap attribute) (quemb.molbe.autofrag.FragPart attribute) center_idx (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) centerf_idx (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragmentMap attribute) (quemb.molbe.autofrag.FragPart attribute) CenterIdx (in module quemb.shared.typing) centers_per_frag (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) chemgen() (in module quemb.molbe.chemfrag) ChemGenArgs (class in quemb.molbe.chemfrag) ci_coeff_cutoff (quemb.molbe.solver.SHCI_ArgsUser attribute)

class_type (quemb.molbe.sparse_2el_integral.TwoElIntegral attribute) cleanup() (quemb.shared.manage_scratch.WorkDir method) cleanup_at_end (quemb.shared.manage_scratch.WorkDir attribute) compound() (quemb.molbe.sparse_2el_integral.TwoElIntegral method) 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.autofrag.GraphGenArgs attribute) cons_fock() (quemb.kbe.pfrag.Frags method) (quemb.molbe.pfrag.Frags method) cons_h1() (quemb.kbe.pfrag.Frags method) (quemb.molbe.pfrag.Frags method) conv_tol (quemb.molbe.opt.BEOPT attribute) copy_docstring() (in module quemb.shared.helper) core_list (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) core_veff (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) cphf_kernel() (in module quemb.shared.external.cphf_utils) cphf_kernel_batch() (in module quemb.shared.external.cphf_utils) cutoff (quemb.molbe.autofrag.GraphGenArgs attribute)

D

delete_multiple_files() (in module quemb.shared.helper) DMRG_ArgsUser (class in quemb.molbe.solver)

dnames (quemb.molbe.autofrag.FragmentMap attribute) dot_gen() (in module quemb.shared.external.lo_helper) 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) ebe_weight (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragmentMap attribute) (quemb.molbe.autofrag.FragPart attribute) edge_atoms (quemb.molbe.autofrag.FragmentMap attribute) edge_idx (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) edge_sites (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragmentMap attribute) (quemb.molbe.autofrag.FragPart 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) 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) euclidean_distance() (in module quemb.molbe.autofrag) ewald_sum() (quemb.kbe.pbe.BE method)

F

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_atom (quemb.molbe.autofrag.FragmentMap attribute) (quemb.molbe.autofrag.FragPart attribute) frag_idx_per_edge (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) frag_structure (quemb.molbe.chemfrag.Fragmented attribute) frag_type (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) fragmentate() (in module quemb.kbe.fragment) (in module quemb.molbe.fragment) Fragmented (class in quemb.molbe.chemfrag) FragmentIdx (in module quemb.shared.typing) FragmentMap (class in quemb.molbe.autofrag) 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_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.Fragmented attribute) fs (quemb.molbe.autofrag.FragmentMap attribute) fsites (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragmentMap attribute) (quemb.molbe.autofrag.FragPart attribute)

G

gauss_sum() (in module quemb.molbe.sparse_2el_integral) 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_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_Bnfn() (quemb.shared.external.optqn.FrankQN method) get_cano_orth_mat() (in module quemb.shared.external.lo_helper) 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_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_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_nsocc() (quemb.kbe.pfrag.Frags method) (quemb.molbe.pfrag.Frags method) 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_rhf_dP_from_u() (in module quemb.shared.external.cphf_utils) get_scfObj() (in module quemb.molbe.helper) get_string() (quemb.molbe.chemfrag.PurelyStructureFragmented 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) graphgen() (in module quemb.molbe.autofrag) GraphGenArgs (class in quemb.molbe.autofrag)

H

H_atoms (quemb.molbe.chemfrag.BondConnectivity attribute) H_per_motif (quemb.molbe.chemfrag.BondConnectivity 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) hlist_atom (quemb.molbe.autofrag.FragPart attribute)

I

iao_valence_basis (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) iao_valence_mol (quemb.molbe.chemfrag.Fragmented attribute) iao_valence_only (quemb.molbe.autofrag.AutogenArgs attribute) (quemb.molbe.autofrag.FragPart attribute) 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) is_ordered() (quemb.molbe.chemfrag.PurelyStructureFragmented method) iter (quemb.molbe.opt.BEOPT attribute)

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)

localize() (quemb.kbe.lo.Mixin_k_Localize method) (quemb.kbe.pbe.BE method) (quemb.molbe.lo.MixinLocalize method) (quemb.molbe.mbe.BE method) (quemb.molbe.ube.UBE method)

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_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) 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) MixinLocalize (class in quemb.molbe.lo) 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.fragment quemb.molbe.helper quemb.molbe.lo quemb.molbe.mbe quemb.molbe.misc quemb.molbe.opt quemb.molbe.pfrag quemb.molbe.solver quemb.molbe.sparse_2el_integral 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.typing

mol (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart 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.chemfrag.PurelyStructureFragmented attribute) mp2res_func() (in module quemb.shared.external.optqn)

N

n_BE (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) natom (quemb.kbe.fragment.FragPart attribute) ncore (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart 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) Nfrag (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) no_core_idx (quemb.kbe.fragment.FragPart attribute) (quemb.molbe.autofrag.FragPart attribute) Nocc (quemb.kbe.misc.storePBE attribute) (quemb.molbe.mbe.storeBE attribute) (quemb.molbe.opt.BEOPT attribute) norb (quemb.molbe.solver.DMRG_ArgsUser attribute) nproc (quemb.molbe.opt.BEOPT 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)

origin_per_frag (quemb.molbe.chemfrag.PurelyStructureFragmented attribute) OriginIdx (in module quemb.shared.typing) other_rel_AO_per_edge_per_frag (quemb.molbe.chemfrag.Fragmented attribute) OtherRelAOIdx (in module quemb.shared.typing) OwnRelAOIdx (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) pot (quemb.molbe.opt.BEOPT attribute)

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_LEVEL (quemb.shared.config.Settings attribute) 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.fragment module quemb.molbe.helper module quemb.molbe.lo module quemb.molbe.mbe module quemb.molbe.misc module quemb.molbe.opt module

quemb.molbe.pfrag module quemb.molbe.solver module quemb.molbe.sparse_2el_integral 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.typing module

R

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) rel_AO_per_center_per_frag (quemb.molbe.chemfrag.Fragmented attribute) rel_AO_per_edge_per_frag (quemb.molbe.chemfrag.Fragmented attribute) rel_AO_per_motif_per_frag (quemb.molbe.chemfrag.Fragmented attribute) rel_AO_per_origin_per_frag (quemb.molbe.chemfrag.Fragmented attribute) relax_density (quemb.molbe.opt.BEOPT attribute)

remove_core_mo() (in module quemb.molbe.lo) remove_core_mo_k() (in module quemb.kbe.lo) remove_nonnunique_frags (quemb.molbe.autofrag.GraphGenArgs attribute) remove_nonnunique_frags() (quemb.molbe.autofrag.FragmentMap method) reorder_by_atom_() (in module quemb.shared.external.lo_helper) restore_eri_gen() (in module quemb.shared.external.unrestricted_utils) restrict_keys() (in module quemb.molbe.chemfrag) 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) select_cutoff (quemb.molbe.solver.SHCI_ArgsUser attribute) self_match (quemb.kbe.fragment.FragPart attribute) set_udim() (quemb.kbe.pfrag.Frags method) (quemb.molbe.pfrag.Frags method) Settings (class in quemb.shared.config)

sgeom() (in module quemb.kbe.misc) shared_centers_exist() (quemb.molbe.chemfrag.PurelyStructureFragmented method) SHCI_ArgsUser (class in quemb.molbe.solver) sidefunc() (in module quemb.kbe.autofrag) sites (quemb.molbe.autofrag.FragmentMap 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) start (quemb.shared.helper.Timer attribute) startM (quemb.molbe.solver.DMRG_ArgsUser attribute) storeBE (class in quemb.molbe.mbe) storePBE (class in quemb.kbe.misc) str_elapsed() (quemb.shared.helper.Timer method) surround() (in module quemb.kbe.autofrag) symm_orth() (in module quemb.shared.external.lo_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)

Timer (class in quemb.shared.helper) to_FragPart() (quemb.molbe.autofrag.FragmentMap method) to_numba_dict() (in module quemb.molbe.sparse_2el_integral) 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) TwoElIntegral (class in quemb.molbe.sparse_2el_integral)

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_seqs() (in module quemb.molbe.chemfrag) unitcell (quemb.kbe.fragment.FragPart attribute) 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) 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)