Index

A

AbstractMethodError acetic_acid() (in module vayesta.misc.molecules.molecules) acquire() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) add_all_atomic_fragments() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) add_atomic_fragment() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) add_atomshell_fragment() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) add_cas_fragment() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) add_density() (vayesta.misc.cubefile.CubeFile method) add_external_corrections() (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) add_full_system() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) add_mep() (vayesta.misc.cubefile.CubeFile method) add_numbers() (in module vayesta.core.spinalg) add_orbital() (vayesta.misc.cubefile.CubeFile method) add_orbital_fragment() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) add_rotation() (vayesta.core.symmetry.group.SymmetryGroup method) add_screening() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) add_tsymmetric_fragments() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) addFilter() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) alkane() (in module vayesta.misc.molecules.molecules) alkene() (in module vayesta.misc.molecules.molecules) amplitudes_from_rccsd() (vayesta.solver.ccsd.UCCSD method) amplitudes_to_cisdvec() (vayesta.solver.cisd.UCISD method) amplitudes_to_vector() (vayesta.solver.ccsd.UCCSD method) analyze() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) angle_between() (in module vayesta.core.symmetry.symmetry) ansatz (vayesta.solver.ebcc.EB_REBCC_Solver.Options attribute) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options attribute) (vayesta.solver.ebcc.REBCC_Solver.Options attribute) (vayesta.solver.ebcc.UEBCC_Solver.Options attribute) ao2mo() (in module vayesta.core.screening.screening_crpa) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.HubbardDF method) (vayesta.rpa.rpa.RPA method) (vayesta.rpa.ssrpa.ssRPA method) (vayesta.rpa.ssurpa.ssURPA method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) ao_labels() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) ao_loc (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) ao_loc_2c() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) ao_loc_nr() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) ao_rotation_matrix() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) aoslice_2c_by_atom() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) aoslice_by_atom() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) aoslice_nr_by_atom() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) apply() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) apply_bos_annihilation() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) apply_bos_creation() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) apply_to_point() (vayesta.core.symmetry.operation.SymmetryIdentity method) (vayesta.core.symmetry.operation.SymmetryInversion method) (vayesta.core.symmetry.operation.SymmetryOperation method) (vayesta.core.symmetry.operation.SymmetryReflection method) (vayesta.core.symmetry.operation.SymmetryRotation method) (vayesta.core.symmetry.operation.SymmetryTranslation method) arene() (in module vayesta.misc.molecules.molecules) args (vayesta.core.screening.screening_crpa.cRPAError attribute) (vayesta.core.util.AbstractMethodError attribute) (vayesta.core.util.ConvergenceError attribute) (vayesta.core.util.ImaginaryPartError attribute) (vayesta.core.util.NotCalculatedError attribute) (vayesta.core.util.OrthonormalityError attribute) (vayesta.dmet.fragment.DMETFragmentExit attribute) (vayesta.edmet.fragment.EDMETFragmentExit attribute) (vayesta.rpa.rirpa.energy_NI.NIError attribute) (vayesta.rpa.rirpa.NI_eval.NIException attribute) as_ccsd() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.cisd.RCISD_WaveFunction method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.RCISD_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.UCISD_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) as_ccsdtq() (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction method) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.RCISDTQ_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.UCISDTQ_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) as_cisd() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.cisd.RCISD_WaveFunction method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.RCISD_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.UCISD_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method)

as_cisdtq() (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) as_fci() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.cisd.RCISD_WaveFunction method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.RCISD_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UCISD_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) as_matrix() (vayesta.core.symmetry.operation.SymmetryReflection method) (vayesta.core.symmetry.operation.SymmetryRotation method) as_mp2() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.cisd.RCISD_WaveFunction method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.RCISD_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UCISD_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) as_restricted() (vayesta.core.types.wf.hf.RHF_WaveFunction method) (vayesta.core.types.wf.hf.UHF_WaveFunction method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RHF_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.UHF_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) as_scanner() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) as_unrestricted() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.hf.RHF_WaveFunction method) (vayesta.core.types.wf.hf.UHF_WaveFunction method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.rdm.RRDM_WaveFunction method) (vayesta.core.types.wf.rdm.URDM_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.RHF_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.RRDM_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) (vayesta.core.types.wf.UHF_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) (vayesta.core.types.wf.URDM_WaveFunction method) asdict() (vayesta.core.qemb.fragment.Fragment.Options method) (vayesta.core.qemb.fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Options method) (vayesta.core.qemb.qemb.Options method) (vayesta.core.qemb.ufragment.UFragment.Options method) (vayesta.core.qemb.uqemb.UEmbedding.Options method) (vayesta.core.util.OptionsBase method) (vayesta.dmet.dmet.DMET.Options method) (vayesta.dmet.dmet.Options method) (vayesta.dmet.fragment.DMETFragment.Options method) (vayesta.dmet.udmet.UDMET.Options method) (vayesta.dmet.ufragment.UDMETFragment.Options method) (vayesta.edmet.edmet.EDMET.Options method) (vayesta.edmet.edmet.Options method) (vayesta.edmet.fragment.EDMETFragment.Options method) (vayesta.edmet.fragment.Options method) (vayesta.edmet.uedmet.UEDMET.Options method) (vayesta.edmet.ufragment.UEDMETFragment.Options method) (vayesta.ewf.ewf.EWF.Fragment.Options method) (vayesta.ewf.ewf.EWF.Options method) (vayesta.ewf.ewf.Options method) (vayesta.ewf.fragment.Fragment.Options method) (vayesta.ewf.fragment.Options method) (vayesta.ewf.uewf.UEWF.Fragment.Options method) (vayesta.ewf.uewf.UEWF.Options method) (vayesta.ewf.ufragment.Fragment.Options method) (vayesta.solver.callback.CallbackSolver.Options method) (vayesta.solver.ccsd.RCCSD_Solver.Options method) (vayesta.solver.ccsd.UCCSD_Solver.Options method) (vayesta.solver.cisd.RCISD_Solver.Options method) (vayesta.solver.cisd.UCISD_Solver.Options method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options method) (vayesta.solver.dump.DumpSolver.Options method) (vayesta.solver.eb_fci.ebfci.REBFCI.Options method) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options method) (vayesta.solver.ebcc.EB_REBCC_Solver.Options method) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options method) (vayesta.solver.ebcc.REBCC_Solver.Options method) (vayesta.solver.ebcc.UEBCC_Solver.Options method) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options method) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options method) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options method) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options method) (vayesta.solver.fci.FCI_Solver.Options method) (vayesta.solver.fci.UFCI_Solver.Options method) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options method) (vayesta.solver.mp2.RMP2_Solver.Options method) (vayesta.solver.mp2.UMP2_Solver.Options method) (vayesta.solver.solver.ClusterSolver.Options method) (vayesta.solver.solver.UClusterSolver.Options method) (vayesta.solver.tccsd.TRCCSD_Solver.Options method) assert_equal_spin_channels() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) async_io (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) (vayesta.solver.ccsd.UCCSD attribute) (vayesta.solver.cisd.UCISD attribute) atom_charge() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) atom_charges() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) atom_coord() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) atom_coords() (vayesta.core.symmetry.symmetry.Symmetry method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) atom_mass_list() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) atom_nelec_core() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) atom_nshells() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) atom_pure_symbol() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) atom_shell_ids() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) atom_symbol() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) auxiliary (vayesta.core.qemb.fragment.Fragment.Options attribute) (vayesta.core.qemb.fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Options attribute) (vayesta.core.qemb.ufragment.UFragment.Options attribute) (vayesta.dmet.fragment.DMETFragment.Options attribute) (vayesta.dmet.ufragment.UDMETFragment.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute)

B

b0 (vayesta.tools.eos.FitResult attribute) bas_angular() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) bas_atom() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) bas_coord() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) bas_ctr_coeff() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) bas_exp() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) bas_exps() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) bas_kappa() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) bas_len_cart() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) bas_len_spinor() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) bas_nctr() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) bas_nprim() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) bas_rcut() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) base (vayesta.core.bath.bath.Bath property) (vayesta.core.bath.bno.BNO_Bath property) (vayesta.core.bath.bno.BNO_Bath_UHF property) (vayesta.core.bath.bno.MP2_BNO_Bath property) (vayesta.core.bath.bno.UMP2_BNO_Bath property) (vayesta.core.bath.dmet.DMET_Bath_RHF property) (vayesta.core.bath.dmet.DMET_Bath_UHF property) (vayesta.core.bath.ewdmet.EwDMET_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_UHF property) (vayesta.core.bath.r2bath.R2_Bath_RHF property) (vayesta.core.bath.rpa.RPA_BNO_Bath property) (vayesta.core.bosonic_bath.bbath.Bosonic_Bath property) (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space property) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath property) BaseMomzeroOffset (class in vayesta.rpa.rirpa.momzero_NI) basis_transform() (vayesta.core.types.cluster.Cluster method) (vayesta.core.types.cluster.ClusterRHF method) (vayesta.core.types.cluster.ClusterUHF method) (vayesta.core.types.orbitals.GeneralOrbitals method) (vayesta.core.types.orbitals.SpatialOrbitals method) (vayesta.core.types.orbitals.SpinOrbitals method) Bath (class in vayesta.core.bath.bath) bath_options (vayesta.core.qemb.fragment.Fragment.Options attribute) (vayesta.core.qemb.fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Options attribute) (vayesta.core.qemb.qemb.Options attribute) (vayesta.core.qemb.ufragment.UFragment.Options attribute) (vayesta.core.qemb.uqemb.UEmbedding.Options attribute) (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.fragment.DMETFragment.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.dmet.ufragment.UDMETFragment.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) bath_parent_fragment_id (vayesta.core.qemb.fragment.Fragment.Flags attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Flags attribute) (vayesta.core.qemb.ufragment.UFragment.Flags attribute) (vayesta.dmet.fragment.DMETFragment.Flags attribute) (vayesta.dmet.ufragment.UDMETFragment.Flags attribute) (vayesta.edmet.fragment.EDMETFragment.Flags attribute) (vayesta.edmet.ufragment.UEDMETFragment.Flags attribute) (vayesta.ewf.ewf.EWF.Fragment.Flags attribute) (vayesta.ewf.fragment.Fragment.Flags attribute) (vayesta.ewf.uewf.UEWF.Fragment.Flags attribute) (vayesta.ewf.ufragment.Fragment.Flags attribute) bcast() (vayesta.mpi.interface.MPI_Interface method) bcc() (in module vayesta.misc.solids.solids) bcluster (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector property) bcoeff_mo2ao() (in module vayesta.core.types.bosonic_orbitals) bcoeff_ov_to_o_v() (in module vayesta.core.types.bosonic_orbitals) birch_murnaghan() (in module vayesta.tools.eos) BNO_Bath (class in vayesta.core.bath.bno) BNO_Bath_UHF (class in vayesta.core.bath.bno)

BNO_Threshold (class in vayesta.core.bath.bno) bogoliubov_decouple() (in module vayesta.edmet.fragment) boronene() (in module vayesta.misc.molecules.molecules) bos_freqs (vayesta.solver.hamiltonian.EB_RClusterHamiltonian property) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian property) boson_freqs (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) Boson_Threshold (class in vayesta.core.bosonic_bath.bbath) boson_xc_kernel (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) Bosonic_Bath (class in vayesta.core.bosonic_bath.bbath) bosonic_bath_options (vayesta.core.qemb.fragment.Fragment.Options attribute) (vayesta.core.qemb.fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Options attribute) (vayesta.core.qemb.qemb.Options attribute) (vayesta.core.qemb.ufragment.UFragment.Options attribute) (vayesta.core.qemb.uqemb.UEmbedding.Options attribute) (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.fragment.DMETFragment.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.dmet.ufragment.UDMETFragment.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) bosonic_interaction (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) BosonicHamiltonianProjector (class in vayesta.core.bosonic_bath.projected_interactions) BosonicOrbitals (class in vayesta.core.types.bosonic_orbitals) boundary_phases (vayesta.core.symmetry.operation.SymmetryTranslation property) bp (vayesta.tools.eos.FitResult attribute) brange() (in module vayesta.core.util) break_into_lines() (in module vayesta.core.util) Brueckner() (in module vayesta.core.scmf) Brueckner_RHF (class in vayesta.core.scmf.brueckner) brueckner_scmf() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) Brueckner_UHF (class in vayesta.core.scmf.brueckner) bsse_correction (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) bsse_rmax (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) build() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) build_bosonic_bath() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) build_lattice_symmetry() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) build_screened_eris() (in module vayesta.core.screening.screening_moment) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) build_screened_interactions() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) bvk2k_2d() (in module vayesta.core.foldscf)

C

c0 (vayesta.core.types.wf.fci.RFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) (vayesta.core.types.wf.RFCI_WaveFunction property) (vayesta.core.types.wf.UFCI_WaveFunction property) c1a (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) c1b (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) c2aa (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) c2ab (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) c2ba (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) c2bb (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) c_active (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) c_active_occ (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) c_active_vir (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) c_cas_occ (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) (vayesta.solver.ebcc.EB_REBCC_Solver.Options attribute) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options attribute) (vayesta.solver.ebcc.REBCC_Solver.Options attribute) (vayesta.solver.ebcc.UEBCC_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute) c_cas_vir (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) (vayesta.solver.ebcc.EB_REBCC_Solver.Options attribute) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options attribute) (vayesta.solver.ebcc.REBCC_Solver.Options attribute) (vayesta.solver.ebcc.UEBCC_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute) c_cluster (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector property) c_cluster_occ (vayesta.core.bath.bno.BNO_Bath property) (vayesta.core.bath.bno.BNO_Bath_UHF property) (vayesta.core.bath.bno.MP2_BNO_Bath property) (vayesta.core.bath.bno.UMP2_BNO_Bath property) (vayesta.core.bath.rpa.RPA_BNO_Bath property) c_cluster_vir (vayesta.core.bath.bno.BNO_Bath property) (vayesta.core.bath.bno.BNO_Bath_UHF property) (vayesta.core.bath.bno.MP2_BNO_Bath property) (vayesta.core.bath.bno.UMP2_BNO_Bath property) (vayesta.core.bath.rpa.RPA_BNO_Bath property) c_env (vayesta.core.bath.bno.BNO_Bath property) (vayesta.core.bath.bno.BNO_Bath_UHF property) (vayesta.core.bath.bno.MP2_BNO_Bath property) (vayesta.core.bath.bno.UMP2_BNO_Bath property) (vayesta.core.bath.ewdmet.EwDMET_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_UHF property) (vayesta.core.bath.r2bath.R2_Bath_RHF property) (vayesta.core.bath.rpa.RPA_BNO_Bath property) c_frag (vayesta.core.bath.bath.Bath property) (vayesta.core.bath.bno.BNO_Bath property) (vayesta.core.bath.bno.BNO_Bath_UHF property) (vayesta.core.bath.bno.MP2_BNO_Bath property) (vayesta.core.bath.bno.UMP2_BNO_Bath property) (vayesta.core.bath.dmet.DMET_Bath_RHF property) (vayesta.core.bath.dmet.DMET_Bath_UHF property) (vayesta.core.bath.ewdmet.EwDMET_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_UHF property) (vayesta.core.bath.r2bath.R2_Bath_RHF property) (vayesta.core.bath.rpa.RPA_BNO_Bath property) (vayesta.core.bosonic_bath.bbath.Bosonic_Bath property) (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space property) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath property) c_frozen (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) c_frozen_occ (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) c_frozen_vir (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) c_occ (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) c_total (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) c_total_occ (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) c_total_vir (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) c_vir (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) cache() (in module vayesta.core.util) cache_eris (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options attribute) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options attribute) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options attribute) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options attribute) calc_dd_resp_mom() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) calc_e_dm_corr (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) calc_e_wf_corr (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) calc_electron_number_defect() (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) calc_energy_correction() (vayesta.rpa.ssrpa.ssRPA method) (vayesta.rpa.ssurpa.ssURPA method) calc_exact_ac() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) calc_loc_erpa() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) calc_moms_RIRPA() (in module vayesta.core.screening.screening_moment) calc_moms_RPA() (in module vayesta.core.screening.screening_moment) calc_v_ext() (vayesta.solver.callback.CallbackSolver method) (vayesta.solver.ccsd.RCCSD_Solver method) (vayesta.solver.ccsd.UCCSD_Solver method) (vayesta.solver.cisd.RCISD_Solver method) (vayesta.solver.cisd.UCISD_Solver method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver method) (vayesta.solver.dump.DumpSolver method) (vayesta.solver.ebcc.EB_REBCC_Solver method) (vayesta.solver.ebcc.EB_UEBCC_Solver method) (vayesta.solver.ebcc.REBCC_Solver method) (vayesta.solver.ebcc.UEBCC_Solver method) (vayesta.solver.ebfci.EB_EBFCI_Solver method) (vayesta.solver.ebfci.EB_UEBFCI_Solver method) (vayesta.solver.ext_ccsd.extRCCSD_Solver method) (vayesta.solver.ext_ccsd.extUCCSD_Solver method) (vayesta.solver.fci.FCI_Solver method) (vayesta.solver.fci.UFCI_Solver method) (vayesta.solver.mp2.RMP2_Solver method) (vayesta.solver.mp2.UMP2_Solver method) (vayesta.solver.solver.ClusterSolver method) (vayesta.solver.solver.UClusterSolver method) (vayesta.solver.tccsd.TRCCSD_Solver method) calculate_error() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) call_kernel() (vayesta.core.symmetry.operation.SymmetryIdentity method) (vayesta.core.symmetry.operation.SymmetryInversion method) (vayesta.core.symmetry.operation.SymmetryOperation method) (vayesta.core.symmetry.operation.SymmetryReflection method) (vayesta.core.symmetry.operation.SymmetryRotation method) (vayesta.core.symmetry.operation.SymmetryTranslation method) call_once() (in module vayesta.core.util) call_wrapper() (vayesta.core.symmetry.operation.SymmetryIdentity method) (vayesta.core.symmetry.operation.SymmetryInversion method) (vayesta.core.symmetry.operation.SymmetryOperation method) (vayesta.core.symmetry.operation.SymmetryReflection method) (vayesta.core.symmetry.operation.SymmetryRotation method) (vayesta.core.symmetry.operation.SymmetryTranslation method) callback (vayesta.core.foldscf.FoldedRHF attribute), [1] (vayesta.core.foldscf.FoldedUHF attribute), [1] (vayesta.lattmod.latt.LatticeRHF attribute), [1] (vayesta.lattmod.latt.LatticeUHF attribute), [1] (vayesta.solver.callback.CallbackSolver.Options attribute) (vayesta.solver.ccsd.UCCSD attribute) callback_results (vayesta.ewf.ewf.EWF.Fragment.Results attribute) (vayesta.ewf.fragment.Fragment.Results attribute) (vayesta.ewf.uewf.UEWF.Fragment.Results attribute) (vayesta.ewf.ufragment.Fragment.Results attribute) CallbackSolver (class in vayesta.solver.callback) CallbackSolver.Options (class in vayesta.solver.callback) callif() (in module vayesta.core.util) canonicalize() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) canonicalize_mo() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) cart (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) cart2sph_coeff() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) cart_labels() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) CAS_Fragmentation (class in vayesta.core.fragmentation.cas) CAS_Fragmentation() (in module vayesta.core.fragmentation) cas_fragmentation() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) CAS_Fragmentation_UHF (class in vayesta.core.fragmentation.cas) cc2 (vayesta.solver.ccsd.UCCSD attribute) CCSD() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) ccsd() (vayesta.solver.ccsd.UCCSD method) ccsd_t() (vayesta.solver.ccsd.UCCSD method) CCSD_WaveFunction() (in module vayesta.core.types.wf) (in module vayesta.core.types.wf.ccsd) CCSDTQ_WaveFunction() (in module vayesta.core.types.wf) (in module vayesta.core.types.wf.ccsdtq) cderi_bos (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector property) cderi_clus (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector property) cell (vayesta.core.symmetry.symmetry.Symmetry property) (vayesta.lattmod.latt.LatticeRHF property) (vayesta.lattmod.latt.LatticeSCF property) (vayesta.lattmod.latt.LatticeUHF property) chain() (in module vayesta.misc.molecules.molecules) change_dict_defaults() (vayesta.core.qemb.fragment.Fragment.Options class method) (vayesta.core.qemb.fragment.Options class method) (vayesta.core.qemb.qemb.Embedding.Fragment.Options class method) (vayesta.core.qemb.qemb.Embedding.Options class method) (vayesta.core.qemb.qemb.Options class method) (vayesta.core.qemb.ufragment.UFragment.Options class method) (vayesta.core.qemb.uqemb.UEmbedding.Options class method) (vayesta.core.util.OptionsBase class method) (vayesta.dmet.dmet.DMET.Options class method) (vayesta.dmet.dmet.Options class method) (vayesta.dmet.fragment.DMETFragment.Options class method) (vayesta.dmet.udmet.UDMET.Options class method) (vayesta.dmet.ufragment.UDMETFragment.Options class method) (vayesta.edmet.edmet.EDMET.Options class method) (vayesta.edmet.edmet.Options class method) (vayesta.edmet.fragment.EDMETFragment.Options class method) (vayesta.edmet.fragment.Options class method) (vayesta.edmet.uedmet.UEDMET.Options class method) (vayesta.edmet.ufragment.UEDMETFragment.Options class method) (vayesta.ewf.ewf.EWF.Fragment.Options class method) (vayesta.ewf.ewf.EWF.Options class method) (vayesta.ewf.ewf.Options class method) (vayesta.ewf.fragment.Fragment.Options class method) (vayesta.ewf.fragment.Options class method) (vayesta.ewf.uewf.UEWF.Fragment.Options class method) (vayesta.ewf.uewf.UEWF.Options class method) (vayesta.ewf.ufragment.Fragment.Options class method) (vayesta.solver.callback.CallbackSolver.Options class method) (vayesta.solver.ccsd.RCCSD_Solver.Options class method) (vayesta.solver.ccsd.UCCSD_Solver.Options class method) (vayesta.solver.cisd.RCISD_Solver.Options class method) (vayesta.solver.cisd.UCISD_Solver.Options class method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options class method) (vayesta.solver.dump.DumpSolver.Options class method) (vayesta.solver.eb_fci.ebfci.REBFCI.Options class method) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options class method) (vayesta.solver.ebcc.EB_REBCC_Solver.Options class method) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options class method) (vayesta.solver.ebcc.REBCC_Solver.Options class method) (vayesta.solver.ebcc.UEBCC_Solver.Options class method) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options class method) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options class method) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options class method) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options class method) (vayesta.solver.fci.FCI_Solver.Options class method) (vayesta.solver.fci.UFCI_Solver.Options class method) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options class method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options class method) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options class method) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options class method) (vayesta.solver.mp2.RMP2_Solver.Options class method) (vayesta.solver.mp2.UMP2_Solver.Options class method) (vayesta.solver.solver.ClusterSolver.Options class method) (vayesta.solver.solver.UClusterSolver.Options class method) (vayesta.solver.tccsd.TRCCSD_Solver.Options class method) change_options() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.udmet.UDMET method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) charge (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) charge_consistent (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) chargecharge() (in module vayesta.misc.corrfunc) chargecharge_mf() (in module vayesta.misc.corrfunc) check_convergence (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) check_convergence() (vayesta.core.scmf.brueckner.Brueckner_RHF method) (vayesta.core.scmf.brueckner.Brueckner_UHF method) (vayesta.core.scmf.pdmet.PDMET_RHF method) (vayesta.core.scmf.pdmet.PDMET_UHF method) (vayesta.core.scmf.qpewdmet.QPEWDMET_RHF method) (vayesta.core.scmf.scmf.SCMF method) check_errors() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) check_fragment_symmetry() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) check_lattice_symmetry() (vayesta.lattmod.latt.LatticeRHF method) check_nelectron() (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) check_orthonormal() (in module vayesta.core.fragmentation.fragmentation) (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method)

check_qba_approx() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) check_sanity() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) check_solver() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.udmet.UDMET method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) check_solver_config() (in module vayesta.solver) check_target_rot() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) ChempotBisection (class in vayesta.misc.cptbisect) chloroethanol() (in module vayesta.misc.molecules.molecules) CISD() (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) cisd() (vayesta.solver.cisd.UCISD method) cisd_solver (vayesta.solver.fci.FCI_Solver attribute) (vayesta.solver.fci.UFCI_Solver attribute) CISD_Solver() (in module vayesta.solver.cisd) CISD_WaveFunction() (in module vayesta.core.types.wf) (in module vayesta.core.types.wf.cisd) CISDTQ_WaveFunction() (in module vayesta.core.types.wf) (in module vayesta.core.types.wf.cisdtq) cisdvec_to_amplitudes() (vayesta.solver.cisd.UCISD method) clear() (vayesta.mpi.rma.RMA_Dict method) clear_external_corrections() (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) clear_translations() (vayesta.core.symmetry.group.SymmetryGroup method) close() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) Cluster (class in vayesta.core.types.cluster) cluster (vayesta.core.qemb.fragment.Fragment property) (vayesta.core.qemb.qemb.Embedding.Fragment property) (vayesta.core.qemb.ufragment.UFragment property) (vayesta.dmet.fragment.DMETFragment property) (vayesta.dmet.ufragment.UDMETFragment property) (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) (vayesta.ewf.ewf.EWF.Fragment property) (vayesta.ewf.fragment.Fragment property) (vayesta.ewf.uewf.UEWF.Fragment property) (vayesta.ewf.ufragment.Fragment property) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian property) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian property) (vayesta.solver.hamiltonian.RClusterHamiltonian property) (vayesta.solver.hamiltonian.UClusterHamiltonian property) cluster_excitations (vayesta.core.bosonic_bath.bbath.Bosonic_Bath property) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath property) cluster_sizes (vayesta.dmet.dmet.DMETResults attribute) (vayesta.edmet.edmet.EDMETResults attribute) ClusterHamiltonian() (in module vayesta.solver.hamiltonian) ClusterRHF (class in vayesta.core.types.cluster) ClusterSolver (class in vayesta.solver.solver) ClusterSolver.Options (class in vayesta.solver.solver) ClusterUHF (class in vayesta.core.types.cluster) cmdline_tool() (in module vayesta.tools.eos) coeff (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) coeff_3d_ao (vayesta.core.types.bosonic_orbitals.QuasiBosonOrbitals property) coeff_dex_3d (vayesta.core.types.bosonic_orbitals.QuasiBosonOrbitals property) coeff_ex_3d (vayesta.core.types.bosonic_orbitals.QuasiBosonOrbitals property) coeff_occ (vayesta.core.types.orbitals.GeneralOrbitals property) (vayesta.core.types.orbitals.SpatialOrbitals property) coeff_vir (vayesta.core.types.orbitals.GeneralOrbitals property) (vayesta.core.types.orbitals.SpatialOrbitals property) communicate_clusters() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) compare_atoms() (in module vayesta.core.symmetry.tsymmetry) (vayesta.core.symmetry.group.SymmetryGroup method) (vayesta.core.symmetry.symmetry.Symmetry method) compress_cderi (vayesta.solver.mp2.RMP2_Solver.Options attribute) (vayesta.solver.mp2.UMP2_Solver.Options attribute) compress_low_rank() (in module vayesta.rpa.rirpa.RIRPA) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) compress_target_rot() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) condense_to_shell() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) construct_boson_hamil() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) construct_correlation_kernel_contrib() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) construct_inverse_RI() (in module vayesta.rpa.rirpa.RIRPA) construct_product_RI() (in module vayesta.rpa.rirpa.RIRPA) construct_RI_AB() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) construct_wavefunction() (vayesta.solver.ebcc.EB_REBCC_Solver method) (vayesta.solver.ebcc.EB_UEBCC_Solver method) (vayesta.solver.ebcc.REBCC_Solver method) (vayesta.solver.ebcc.UEBCC_Solver method) contract() (vayesta.solver.cisd.UCISD method) contract_1e() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) contract_2e() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) contract_all() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) contract_dm2_eris() (in module vayesta.core.ao2mo.helper) contract_dm2_eris_rhf() (in module vayesta.core.ao2mo.helper) contract_dm2_eris_uhf() (in module vayesta.core.ao2mo.helper) contract_dm2intermeds_eris_rhf() (in module vayesta.core.ao2mo.helper) contract_dm2intermeds_eris_uhf() (in module vayesta.core.ao2mo.helper) contract_ep() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) contract_pp() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) contract_pp_for_future() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) contributes (vayesta.core.qemb.fragment.Fragment property) (vayesta.core.qemb.qemb.Embedding.Fragment property) (vayesta.core.qemb.ufragment.UFragment property) (vayesta.dmet.fragment.DMETFragment property) (vayesta.dmet.ufragment.UDMETFragment property) (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) (vayesta.ewf.ewf.EWF.Fragment property) (vayesta.ewf.fragment.Fragment property) (vayesta.ewf.uewf.UEWF.Fragment property) (vayesta.ewf.ufragment.Fragment property) conv_check (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) conv_to_aos() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) conv_tol (vayesta.core.foldscf.FoldedRHF attribute), [1] (vayesta.core.foldscf.FoldedUHF attribute), [1] (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.lattmod.latt.LatticeRHF attribute), [1], [2] (vayesta.lattmod.latt.LatticeUHF attribute), [1] (vayesta.solver.ccsd.RCCSD_Solver.Options attribute) (vayesta.solver.ccsd.UCCSD attribute) (vayesta.solver.ccsd.UCCSD_Solver.Options attribute) (vayesta.solver.cisd.RCISD_Solver.Options attribute) (vayesta.solver.cisd.UCISD attribute) (vayesta.solver.cisd.UCISD_Solver.Options attribute) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options attribute) (vayesta.solver.eb_fci.ebfci.REBFCI.Options attribute) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options attribute) (vayesta.solver.ebcc.EB_REBCC_Solver.Options attribute) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options attribute) (vayesta.solver.ebcc.REBCC_Solver.Options attribute) (vayesta.solver.ebcc.UEBCC_Solver.Options attribute) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options attribute) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options attribute) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options attribute) (vayesta.solver.fci.FCI_Solver.Options attribute) (vayesta.solver.fci.UFCI_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute) conv_tol_cpscf (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) conv_tol_grad (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) conv_tol_normt (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute), [1] (vayesta.lattmod.latt.LatticeUHF attribute) (vayesta.solver.ccsd.RCCSD_Solver.Options attribute) (vayesta.solver.ccsd.UCCSD attribute) (vayesta.solver.ccsd.UCCSD_Solver.Options attribute) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options attribute) (vayesta.solver.ebcc.EB_REBCC_Solver.Options attribute) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options attribute) (vayesta.solver.ebcc.REBCC_Solver.Options attribute) (vayesta.solver.ebcc.UEBCC_Solver.Options attribute) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute) converged (vayesta.core.qemb.fragment.Fragment.Results attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Results attribute) (vayesta.core.qemb.ufragment.UFragment.Results attribute) (vayesta.dmet.fragment.DMETFragment.Results attribute) (vayesta.dmet.ufragment.UDMETFragment.Results attribute) (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) (vayesta.ewf.ewf.EWF.Fragment.Results attribute) (vayesta.ewf.fragment.Fragment.Results attribute) (vayesta.ewf.uewf.UEWF.Fragment.Results attribute) (vayesta.ewf.ufragment.Fragment.Results attribute) ConvergenceError convert_from_() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) converter() (vayesta.core.vlog.VFormatter method) copy() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.core.types.bosonic_orbitals.BosonicOrbitals method) (vayesta.core.types.bosonic_orbitals.QuasiBosonOrbitals method) (vayesta.core.types.cluster.Cluster method) (vayesta.core.types.cluster.ClusterRHF method) (vayesta.core.types.cluster.ClusterUHF method) (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.orbitals.GeneralOrbitals method) (vayesta.core.types.orbitals.SpatialOrbitals method) (vayesta.core.types.orbitals.SpinOrbitals method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.cisd.RCISD_WaveFunction method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.RCISD_WaveFunction method) (vayesta.core.types.wf.rdm.RRDM_WaveFunction method) (vayesta.core.types.wf.rdm.URDM_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.RRDM_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UCISD_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) (vayesta.core.types.wf.URDM_WaveFunction method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) coronene() (in module vayesta.misc.molecules.molecules) count() (vayesta.mpi.interface.NdArrayMetadata method) counterpoise_calculation() (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) couple_ccsd_iterations() (in module vayesta.solver.coupling) couple_to_fragment() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) couple_to_fragments() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) coupled_fragments (vayesta.core.qemb.fragment.Fragment.Options attribute) (vayesta.core.qemb.fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Options attribute) (vayesta.core.qemb.ufragment.UFragment.Options attribute) (vayesta.dmet.fragment.DMETFragment.Options attribute) (vayesta.dmet.ufragment.UDMETFragment.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) coupled_iterations (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) coupledRCCSD_Solver (class in vayesta.solver.coupled_ccsd) coupledRCCSD_Solver.Options (class in vayesta.solver.coupled_ccsd) couplings (vayesta.solver.hamiltonian.EB_RClusterHamiltonian property) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian property) create_invsym_fragments() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) create_mirrorsym_fragments() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) create_rma_dict() (vayesta.mpi.interface.MPI_Interface method) create_rotsym_fragments() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) create_symmetric_fragments() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) create_transsym_fragments() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) createLock() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) cRPAError CubeFile (class in vayesta.misc.cubefile) cutoff_to_mesh() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method)

D

D (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) d1_diagnostic() (vayesta.ewf.uewf.UEWF method) damp (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) davidson_only (vayesta.solver.fci.FCI_Solver.Options attribute) (vayesta.solver.fci.UFCI_Solver.Options attribute) dd_mom0 (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) dd_mom1 (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) decompress_axes() (in module vayesta.core.util) decontract_basis() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) default_msec_format (vayesta.core.vlog.VFormatter attribute) default_time_format (vayesta.core.vlog.VFormatter attribute) define_bosons() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) density_fit() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeSCF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) deprecated() (in module vayesta.core.util) det_ovlp() (vayesta.lattmod.latt.LatticeUHF method) df (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) DFMP2 (vayesta.lattmod.latt.LatticeUHF attribute) DFMP2() (vayesta.lattmod.latt.LatticeRHF method) diag_sqrt_contrib() (in module vayesta.rpa.rirpa.momzero_NI) diag_sqrt_deriv2() (in module vayesta.rpa.rirpa.momzero_NI) diag_sqrt_grad() (in module vayesta.rpa.rirpa.momzero_NI) diagmat1 (vayesta.rpa.rirpa.energy_NI.NITrRootMP property) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone property) (vayesta.rpa.rirpa.momzero_NI.NIMomZero property) diagmat2 (vayesta.rpa.rirpa.energy_NI.NITrRootMP property) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone property) (vayesta.rpa.rirpa.momzero_NI.NIMomZero property) diagonalize_cluster_dm() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) diamond() (in module vayesta.misc.solids.solids) dict_with_defaults() (vayesta.core.qemb.fragment.Fragment.Options static method) (vayesta.core.qemb.fragment.Options static method) (vayesta.core.qemb.qemb.Embedding.Fragment.Options static method) (vayesta.core.qemb.qemb.Embedding.Options static method) (vayesta.core.qemb.qemb.Options static method) (vayesta.core.qemb.ufragment.UFragment.Options static method) (vayesta.core.qemb.uqemb.UEmbedding.Options static method) (vayesta.core.util.OptionsBase static method) (vayesta.dmet.dmet.DMET.Options static method) (vayesta.dmet.dmet.Options static method) (vayesta.dmet.fragment.DMETFragment.Options static method) (vayesta.dmet.udmet.UDMET.Options static method) (vayesta.dmet.ufragment.UDMETFragment.Options static method) (vayesta.edmet.edmet.EDMET.Options static method) (vayesta.edmet.edmet.Options static method) (vayesta.edmet.fragment.EDMETFragment.Options static method) (vayesta.edmet.fragment.Options static method) (vayesta.edmet.uedmet.UEDMET.Options static method) (vayesta.edmet.ufragment.UEDMETFragment.Options static method) (vayesta.ewf.ewf.EWF.Fragment.Options static method) (vayesta.ewf.ewf.EWF.Options static method) (vayesta.ewf.ewf.Options static method) (vayesta.ewf.fragment.Fragment.Options static method) (vayesta.ewf.fragment.Options static method) (vayesta.ewf.uewf.UEWF.Fragment.Options static method) (vayesta.ewf.uewf.UEWF.Options static method) (vayesta.ewf.ufragment.Fragment.Options static method) (vayesta.solver.callback.CallbackSolver.Options static method) (vayesta.solver.ccsd.RCCSD_Solver.Options static method) (vayesta.solver.ccsd.UCCSD_Solver.Options static method) (vayesta.solver.cisd.RCISD_Solver.Options static method) (vayesta.solver.cisd.UCISD_Solver.Options static method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options static method) (vayesta.solver.dump.DumpSolver.Options static method) (vayesta.solver.eb_fci.ebfci.REBFCI.Options static method) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options static method) (vayesta.solver.ebcc.EB_REBCC_Solver.Options static method) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options static method) (vayesta.solver.ebcc.REBCC_Solver.Options static method) (vayesta.solver.ebcc.UEBCC_Solver.Options static method) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options static method) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options static method) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options static method) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options static method) (vayesta.solver.fci.FCI_Solver.Options static method) (vayesta.solver.fci.UFCI_Solver.Options static method) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options static method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options static method) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options static method) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options static method) (vayesta.solver.mp2.RMP2_Solver.Options static method) (vayesta.solver.mp2.UMP2_Solver.Options static method) (vayesta.solver.solver.ClusterSolver.Options static method) (vayesta.solver.solver.UClusterSolver.Options static method) (vayesta.solver.tccsd.TRCCSD_Solver.Options static method) DIIS (vayesta.core.foldscf.FoldedRHF attribute) diis (vayesta.core.foldscf.FoldedRHF attribute) DIIS (vayesta.core.foldscf.FoldedUHF attribute) diis (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) DIIS (vayesta.lattmod.latt.LatticeRHF attribute) diis (vayesta.lattmod.latt.LatticeRHF attribute) DIIS (vayesta.lattmod.latt.LatticeUHF attribute) diis (vayesta.lattmod.latt.LatticeUHF attribute) (vayesta.solver.ccsd.UCCSD attribute) diis_damp (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) diis_file (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) (vayesta.solver.ccsd.UCCSD attribute) diis_space (vayesta.core.foldscf.FoldedRHF attribute), [1] (vayesta.core.foldscf.FoldedUHF attribute), [1] (vayesta.lattmod.latt.LatticeRHF attribute), [1], [2] (vayesta.lattmod.latt.LatticeUHF attribute), [1] (vayesta.solver.ccsd.RCCSD_Solver.Options attribute) (vayesta.solver.ccsd.UCCSD attribute) (vayesta.solver.ccsd.UCCSD_Solver.Options attribute) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute)

diis_space_rollback (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) diis_start_cycle (vayesta.core.foldscf.FoldedRHF attribute), [1] (vayesta.core.foldscf.FoldedUHF attribute), [1] (vayesta.lattmod.latt.LatticeRHF attribute), [1] (vayesta.lattmod.latt.LatticeUHF attribute), [1] (vayesta.solver.ccsd.RCCSD_Solver.Options attribute) (vayesta.solver.ccsd.UCCSD attribute) (vayesta.solver.ccsd.UCCSD_Solver.Options attribute) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute) diis_start_energy_diff (vayesta.solver.ccsd.UCCSD attribute) DIISUpdate (class in vayesta.dmet.updates) dimension (vayesta.core.symmetry.group.SymmetryGroup property) dip_moment() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) direct (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) (vayesta.solver.ccsd.UCCSD attribute) (vayesta.solver.cisd.UCISD attribute) direct_AC_integration() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) direct_scf (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) direct_scf_tol (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) disabled (vayesta.mpi.interface.MPI_Interface property) disp (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) dm1 (vayesta.dmet.fragment.DMETFragment.Results attribute) (vayesta.dmet.ufragment.UDMETFragment.Results attribute) (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) (vayesta.ewf.ewf.EWF.Fragment.Results property) (vayesta.ewf.fragment.Fragment.Results property) (vayesta.ewf.uewf.UEWF.Fragment.Results property) (vayesta.ewf.ufragment.Fragment.Results property) dm1a (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) dm1b (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) dm2 (vayesta.dmet.fragment.DMETFragment.Results attribute) (vayesta.dmet.ufragment.UDMETFragment.Results attribute) (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) (vayesta.ewf.ewf.EWF.Fragment.Results property) (vayesta.ewf.fragment.Fragment.Results property) (vayesta.ewf.uewf.UEWF.Fragment.Results property) (vayesta.ewf.ufragment.Fragment.Results property) dm2aa (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) dm2ab (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) dm2ba (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) dm2bb (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) dm_eb (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) dm_with_frozen (vayesta.core.qemb.fragment.Fragment.Options attribute) (vayesta.core.qemb.fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Options attribute) (vayesta.core.qemb.qemb.Options attribute) (vayesta.core.qemb.ufragment.UFragment.Options attribute) (vayesta.core.qemb.uqemb.UEmbedding.Options attribute) (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.fragment.DMETFragment.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.dmet.ufragment.UDMETFragment.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) DMET (class in vayesta.dmet.dmet) DMET() (in module vayesta.dmet) DMET.Options (class in vayesta.dmet.dmet) DMET_Bath() (in module vayesta.core.bath) DMET_Bath_RHF (class in vayesta.core.bath.dmet) DMET_Bath_UHF (class in vayesta.core.bath.dmet) DMETFragment (class in vayesta.dmet.fragment) DMETFragment.Flags (class in vayesta.dmet.fragment) DMETFragment.Options (class in vayesta.dmet.fragment) DMETFragment.Results (class in vayesta.dmet.fragment) DMETFragmentExit DMETResults (class in vayesta.dmet.dmet) do_disp() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) dot() (in module vayesta.core.util) drop_exponent (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) dtype (vayesta.mpi.interface.NdArrayMetadata attribute) dummy_mo (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) DummyERIs (class in vayesta.solver.hamiltonian) dump_chk() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) dump_flags() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) dump_input() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) dump_scf_summary() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) dumpfile (vayesta.solver.dump.DumpSolver.Options attribute) dumps() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) DumpSolver (class in vayesta.solver.dump) DumpSolver.Options (class in vayesta.solver.dump)

E

e0 (vayesta.tools.eos.FitResult attribute) e1 (vayesta.dmet.fragment.DMETFragment.Results attribute) (vayesta.dmet.ufragment.UDMETFragment.Results attribute) (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) e2 (vayesta.dmet.fragment.DMETFragment.Results attribute) (vayesta.dmet.ufragment.UDMETFragment.Results attribute) (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) e_corr (vayesta.core.qemb.fragment.Fragment.Results attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Results attribute) (vayesta.core.qemb.ufragment.UFragment.Results attribute) (vayesta.dmet.dmet.DMETResults attribute) (vayesta.dmet.fragment.DMETFragment.Results attribute) (vayesta.dmet.ufragment.UDMETFragment.Results attribute) (vayesta.edmet.edmet.EDMETResults attribute) (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) (vayesta.ewf.ewf.EWF.Fragment.Results attribute) (vayesta.ewf.fragment.Fragment.Results attribute) (vayesta.ewf.uewf.UEWF.Fragment.Results attribute) (vayesta.ewf.ufragment.Fragment.Results attribute) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) (vayesta.rpa.rpa.RPA property) (vayesta.rpa.ssrpa.ssRPA property) (vayesta.rpa.ssurpa.ssURPA property) e_corr_dm2cumulant (vayesta.ewf.ewf.EWF.Fragment.Results attribute) (vayesta.ewf.fragment.Fragment.Results attribute) (vayesta.ewf.uewf.UEWF.Fragment.Results attribute) (vayesta.ewf.ufragment.Fragment.Results attribute) e_corr_rpa (vayesta.core.qemb.fragment.Fragment.Results attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Results attribute) (vayesta.core.qemb.ufragment.UFragment.Results attribute) (vayesta.dmet.fragment.DMETFragment.Results attribute) (vayesta.dmet.ufragment.UDMETFragment.Results attribute) (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) (vayesta.ewf.ewf.EWF.Fragment.Results attribute) (vayesta.ewf.fragment.Fragment.Results attribute) (vayesta.ewf.uewf.UEWF.Fragment.Results attribute) (vayesta.ewf.ufragment.Fragment.Results attribute) e_fb (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) e_mf (vayesta.core.qemb.qemb.Embedding attribute) (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) e_nonlocal (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) e_nuc (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) e_tot (vayesta.core.foldscf.FoldedRHF property) (vayesta.core.foldscf.FoldedSCF property) (vayesta.core.foldscf.FoldedUHF property) (vayesta.core.scmf.brueckner.Brueckner_RHF property) (vayesta.core.scmf.brueckner.Brueckner_UHF property) (vayesta.core.scmf.pdmet.PDMET_RHF property) (vayesta.core.scmf.pdmet.PDMET_UHF property) (vayesta.core.scmf.qpewdmet.QPEWDMET_RHF property) (vayesta.core.scmf.scmf.SCMF property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) (vayesta.rpa.rpa.RPA property) (vayesta.rpa.ssrpa.ssRPA property) (vayesta.rpa.ssurpa.ssURPA property) (vayesta.solver.ccsd.UCCSD property) (vayesta.solver.cisd.UCISD property) e_tot_oneshot (vayesta.core.scmf.brueckner.Brueckner_RHF property) (vayesta.core.scmf.brueckner.Brueckner_UHF property) (vayesta.core.scmf.pdmet.PDMET_RHF property) (vayesta.core.scmf.pdmet.PDMET_UHF property) (vayesta.core.scmf.qpewdmet.QPEWDMET_RHF property) (vayesta.core.scmf.scmf.SCMF property) ea_energy (vayesta.ewf.ewf.EWF.Fragment.Results attribute) (vayesta.ewf.fragment.Fragment.Results attribute) (vayesta.ewf.uewf.UEWF.Fragment.Results attribute) (vayesta.ewf.ufragment.Fragment.Results attribute) eaccsd() (vayesta.solver.ccsd.UCCSD method) eb_couplings (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) EB_EBFCI_Solver (class in vayesta.solver.ebfci) EB_EBFCI_Solver.Options (class in vayesta.solver.ebfci) EB_RClusterHamiltonian (class in vayesta.solver.hamiltonian) EB_RClusterHamiltonian.Options (class in vayesta.solver.hamiltonian) EB_REBCC_Solver (class in vayesta.solver.ebcc) EB_REBCC_Solver.Options (class in vayesta.solver.ebcc) EB_UClusterHamiltonian (class in vayesta.solver.hamiltonian) EB_UClusterHamiltonian.Options (class in vayesta.solver.hamiltonian) EB_UEBCC_Solver (class in vayesta.solver.ebcc) EB_UEBCC_Solver.Options (class in vayesta.solver.ebcc) EB_UEBFCI_Solver (class in vayesta.solver.ebfci) EB_UEBFCI_Solver.Options (class in vayesta.solver.ebfci) EBCC_WaveFunction() (in module vayesta.core.types.ebwf.ebcc) EBWavefunction (class in vayesta.core.types.ebwf.ebwf) ecc (vayesta.solver.ccsd.UCCSD property) EDMET (class in vayesta.edmet.edmet) EDMET() (in module vayesta.edmet) EDMET.Options (class in vayesta.edmet.edmet) EDMETFragment (class in vayesta.edmet.fragment) EDMETFragment.Flags (class in vayesta.edmet.fragment) EDMETFragment.Options (class in vayesta.edmet.fragment) EDMETFragment.Results (class in vayesta.edmet.fragment) EDMETFragmentExit EDMETResults (class in vayesta.edmet.edmet) eeccsd() (vayesta.solver.ccsd.UCCSD method) eig() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) einsum() (in module vayesta.core.util) elements (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) Embedding (class in vayesta.core.qemb.qemb) Embedding.Fragment (class in vayesta.core.qemb.qemb) Embedding.Fragment.Flags (class in vayesta.core.qemb.qemb) Embedding.Fragment.Options (class in vayesta.core.qemb.qemb) Embedding.Fragment.Results (class in vayesta.core.qemb.qemb) Embedding.Options (class in vayesta.core.qemb.qemb) emit() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) enabled (vayesta.mpi.interface.MPI_Interface property) energy() (vayesta.solver.ccsd.UCCSD method) energy_couplings (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) energy_elec() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) energy_functional (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) energy_nuc() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) energy_string() (in module vayesta.core.util) energy_tot() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) enuc (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) EOMEA() (vayesta.solver.ccsd.UCCSD method) eomea_method() (vayesta.solver.ccsd.UCCSD method) EOMEE() (vayesta.solver.ccsd.UCCSD method) eomee_ccsd() (vayesta.solver.ccsd.UCCSD method) eomee_ccsd_singlet() (vayesta.solver.ccsd.UCCSD method) eomee_ccsd_triplet() (vayesta.solver.ccsd.UCCSD method) eomee_method() (vayesta.solver.ccsd.UCCSD method) EOMEESpinFlip() (vayesta.solver.ccsd.UCCSD method) EOMEESpinKeep() (vayesta.solver.ccsd.UCCSD method) EOMIP() (vayesta.solver.ccsd.UCCSD method) eomip_method() (vayesta.solver.ccsd.UCCSD method) eomsf_ccsd() (vayesta.solver.ccsd.UCCSD method) eps (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) etbs() (vayesta.lattmod.latt.Hubbard static method) (vayesta.lattmod.latt.Hubbard1D static method) (vayesta.lattmod.latt.Hubbard2D static method) (vayesta.lattmod.latt.LatticeMole static method) ethanol() (in module vayesta.misc.molecules.molecules) eval_ao() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) eval_contrib() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method)

eval_diag_contrib() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) eval_diag_deriv2_contrib() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) eval_diag_deriv_contrib() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) eval_diag_exact() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) eval_diag_NI_approx() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) eval_diag_NI_approx_deriv2() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) eval_diag_NI_approx_grad() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) eval_gto() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) eval_NI_approx() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) ew_cut (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) ew_eta (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) ewald() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) EwDMET_Bath() (in module vayesta.core.bath) EwDMET_Bath_RHF (class in vayesta.core.bath.ewdmet) EWF (class in vayesta.ewf.ewf) EWF() (in module vayesta.ewf) EWF.Fragment (class in vayesta.ewf.ewf) EWF.Fragment.Flags (class in vayesta.ewf.ewf) EWF.Fragment.Options (class in vayesta.ewf.ewf) EWF.Fragment.Results (class in vayesta.ewf.ewf) EWF.Options (class in vayesta.ewf.ewf) exp_to_discard (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) expand_etb() (vayesta.lattmod.latt.Hubbard static method) (vayesta.lattmod.latt.Hubbard1D static method) (vayesta.lattmod.latt.Hubbard2D static method) (vayesta.lattmod.latt.LatticeMole static method) expand_etbs() (vayesta.lattmod.latt.Hubbard static method) (vayesta.lattmod.latt.Hubbard1D static method) (vayesta.lattmod.latt.Hubbard2D static method) (vayesta.lattmod.latt.LatticeMole static method) ext_rpa_correction (vayesta.core.qemb.qemb.Embedding.Options attribute) (vayesta.core.qemb.qemb.Options attribute) (vayesta.core.qemb.uqemb.UEmbedding.Options attribute) (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) external_corrections (vayesta.ewf.ewf.EWF.Fragment.Flags attribute) (vayesta.ewf.fragment.Fragment.Flags attribute) (vayesta.ewf.uewf.UEWF.Fragment.Flags attribute) (vayesta.ewf.ufragment.Fragment.Flags attribute) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options attribute) externally_correct() (in module vayesta.solver.coupling) extrapolate() (vayesta.misc.pcdiis.PCDIIS method) extRCCSD_Solver (class in vayesta.solver.ext_ccsd) extRCCSD_Solver.Options (class in vayesta.solver.ext_ccsd) extUCCSD_Solver (class in vayesta.solver.ext_ccsd) extUCCSD_Solver.Options (class in vayesta.solver.ext_ccsd)

F

fbasis_transform() (vayesta.core.types.bosonic_orbitals.BosonicOrbitals method) (vayesta.core.types.bosonic_orbitals.QuasiBosonOrbitals method) fci_opts (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute) FCI_Solver (class in vayesta.solver.fci) FCI_Solver.Options (class in vayesta.solver.fci) FCI_WaveFunction() (in module vayesta.core.types.wf) (in module vayesta.core.types.wf.fci) ferrocene() (in module vayesta.misc.molecules.molecules) ferrocene_b3lyp() (in module vayesta.misc.molecules.molecules) fid (vayesta.core.qemb.fragment.Fragment.Results attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Results attribute) (vayesta.core.qemb.ufragment.UFragment.Results attribute) (vayesta.dmet.fragment.DMETFragment.Results attribute) (vayesta.dmet.ufragment.UDMETFragment.Results attribute) (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) (vayesta.ewf.ewf.EWF.Fragment.Results attribute) (vayesta.ewf.fragment.Fragment.Results attribute) (vayesta.ewf.uewf.UEWF.Fragment.Results attribute) (vayesta.ewf.ufragment.Fragment.Results attribute) filter() (vayesta.core.vlog.LevelExcludeFilter method) (vayesta.core.vlog.LevelIncludeFilter method) (vayesta.core.vlog.LevelRangeFilter method) (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) find_subcells() (vayesta.core.symmetry.symmetry.Symmetry method) fit_eos() (in module vayesta.tools.eos) fit_from_file() (in module vayesta.tools.eos) fit_hermitian() (in module vayesta.core.qemb.self_energy) FitResult (class in vayesta.tools.eos) fix_orbital_sign() (in module vayesta.core.util) fix_params() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) fix_spin (vayesta.solver.fci.FCI_Solver.Options attribute) (vayesta.solver.fci.UFCI_Solver.Options attribute) fix_spin_penalty (vayesta.solver.fci.FCI_Solver.Options attribute) (vayesta.solver.fci.UFCI_Solver.Options attribute) flush() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) fock_a (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector property) fock_b (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector property) fock_scf() (vayesta.core.scmf.qpewdmet.QPEWDMET_RHF method) fold_mos() (in module vayesta.core.foldscf) fold_scf() (in module vayesta.core.foldscf) FoldedRHF (class in vayesta.core.foldscf) FoldedSCF (class in vayesta.core.foldscf) FoldedUHF (class in vayesta.core.foldscf) format() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VFormatter method) (vayesta.core.vlog.VStreamHandler method) format_atom() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) format_basis() (vayesta.lattmod.latt.Hubbard static method) (vayesta.lattmod.latt.Hubbard1D static method) (vayesta.lattmod.latt.Hubbard2D static method) (vayesta.lattmod.latt.LatticeMole static method) format_ecp() (vayesta.lattmod.latt.Hubbard static method) (vayesta.lattmod.latt.Hubbard1D static method) (vayesta.lattmod.latt.Hubbard2D static method) (vayesta.lattmod.latt.LatticeMole static method) format_pseudo() (vayesta.lattmod.latt.Hubbard static method) (vayesta.lattmod.latt.Hubbard1D static method) (vayesta.lattmod.latt.Hubbard2D static method) (vayesta.lattmod.latt.LatticeMole static method) formatException() (vayesta.core.vlog.VFormatter method) formatMessage() (vayesta.core.vlog.VFormatter method) formatStack() (vayesta.core.vlog.VFormatter method) formatTime() (vayesta.core.vlog.VFormatter method) Fragment (class in vayesta.core.qemb.fragment) (class in vayesta.ewf.fragment) (class in vayesta.ewf.ufragment) (vayesta.core.qemb.uqemb.UEmbedding attribute) (vayesta.dmet.dmet.DMET attribute) (vayesta.dmet.udmet.UDMET attribute) (vayesta.edmet.edmet.EDMET attribute) (vayesta.edmet.uedmet.UEDMET attribute)

Fragment.Flags (class in vayesta.core.qemb.fragment) (class in vayesta.ewf.fragment) (class in vayesta.ewf.ufragment) Fragment.Options (class in vayesta.core.qemb.fragment) (class in vayesta.ewf.fragment) (class in vayesta.ewf.ufragment) Fragment.Results (class in vayesta.core.qemb.fragment) (class in vayesta.ewf.fragment) (class in vayesta.ewf.ufragment) Fragmentation (class in vayesta.core.fragmentation.fragmentation) fragmentation() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) Fragmentation_UHF (class in vayesta.core.fragmentation.ufragmentation) FragmentRegister (class in vayesta.core.qemb.register) fragments (vayesta.core.qemb.qemb.Embedding.self attribute) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options attribute) free() (vayesta.mpi.rma.RMA_Dict.RMA_DictElement method) from_ase() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) from_chk() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) from_coeffs() (vayesta.core.types.cluster.Cluster static method) (vayesta.core.types.cluster.ClusterRHF static method) (vayesta.core.types.cluster.ClusterUHF static method) from_dict() (vayesta.mpi.rma.RMA_Dict class method) from_fcivec() (vayesta.solver.cisd.UCISD method) from_pyscf() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction static method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction static method) (vayesta.core.types.ebwf.ebwf.EBWavefunction static method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction static method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction static method) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction static method) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction static method) (vayesta.core.types.wf.cisd.RCISD_WaveFunction static method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction static method) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction static method) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction static method) (vayesta.core.types.wf.fci.RFCI_WaveFunction static method) (vayesta.core.types.wf.fci.UFCI_WaveFunction static method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy static method) (vayesta.core.types.wf.hf.RHF_WaveFunction static method) (vayesta.core.types.wf.hf.UHF_WaveFunction static method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction static method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction static method) (vayesta.core.types.wf.RCCSD_WaveFunction static method) (vayesta.core.types.wf.RCCSDTQ_WaveFunction static method) (vayesta.core.types.wf.RCISD_WaveFunction static method) (vayesta.core.types.wf.RCISDTQ_WaveFunction static method) (vayesta.core.types.wf.rdm.RRDM_WaveFunction static method) (vayesta.core.types.wf.rdm.URDM_WaveFunction static method) (vayesta.core.types.wf.RFCI_WaveFunction static method) (vayesta.core.types.wf.RHF_WaveFunction static method) (vayesta.core.types.wf.RMP2_WaveFunction static method) (vayesta.core.types.wf.RRDM_WaveFunction static method) (vayesta.core.types.wf.UCCSD_WaveFunction static method) (vayesta.core.types.wf.UCCSDTQ_WaveFunction static method) (vayesta.core.types.wf.UCISD_WaveFunction static method) (vayesta.core.types.wf.UCISDTQ_WaveFunction static method) (vayesta.core.types.wf.UFCI_WaveFunction static method) (vayesta.core.types.wf.UHF_WaveFunction static method) (vayesta.core.types.wf.UMP2_WaveFunction static method) (vayesta.core.types.wf.URDM_WaveFunction static method) (vayesta.core.types.wf.WaveFunction static method) (vayesta.core.types.wf.wf.WaveFunction static method) from_spatial_orbitals() (vayesta.core.types.orbitals.GeneralOrbitals class method) (vayesta.core.types.orbitals.SpinOrbitals class method) from_spin_orbitals() (vayesta.core.types.orbitals.GeneralOrbitals class method) frozen (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute), [1] (vayesta.lattmod.latt.LatticeUHF attribute) Full_Bath() (in module vayesta.core.bath) Full_Bath_RHF (class in vayesta.core.bath.full) Full_Bath_UHF (class in vayesta.core.bath.full)

G

gdf() (vayesta.mpi.interface.MPI_Interface method) gdf_with_mpi() (in module vayesta.mpi.scf) gen_ClenCur_quad_inf() (in module vayesta.rpa.rirpa.NI_eval) gen_ClenCur_quad_semiinf() (in module vayesta.rpa.rirpa.NI_eval) gen_moms() (vayesta.rpa.ssrpa.ssRPA method) (vayesta.rpa.ssurpa.ssURPA method) gen_nonconserving() (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector method) gen_response() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) gen_space() (in module vayesta.solver.ebcc) gen_target_excitation() (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space method) gen_uniform_grids() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) GeneralOrbitals (class in vayesta.core.types.orbitals) generate_bosonic_interactions() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) generate_init_guess() (vayesta.solver.ccsd.RCCSD_Solver method) (vayesta.solver.ccsd.UCCSD_Solver method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver method) (vayesta.solver.ext_ccsd.extRCCSD_Solver method) (vayesta.solver.ext_ccsd.extUCCSD_Solver method) (vayesta.solver.tccsd.TRCCSD_Solver method) get() (vayesta.core.qemb.fragment.Fragment.Options method) (vayesta.core.qemb.fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Options method) (vayesta.core.qemb.qemb.Options method) (vayesta.core.qemb.ufragment.UFragment.Options method) (vayesta.core.qemb.uqemb.UEmbedding.Options method) (vayesta.core.util.OptionsBase method) (vayesta.dmet.dmet.DMET.Options method) (vayesta.dmet.dmet.Options method) (vayesta.dmet.fragment.DMETFragment.Options method) (vayesta.dmet.udmet.UDMET.Options method) (vayesta.dmet.ufragment.UDMETFragment.Options method) (vayesta.edmet.edmet.EDMET.Options method) (vayesta.edmet.edmet.Options method) (vayesta.edmet.fragment.EDMETFragment.Options method) (vayesta.edmet.fragment.Options method) (vayesta.edmet.uedmet.UEDMET.Options method) (vayesta.edmet.ufragment.UEDMETFragment.Options method) (vayesta.ewf.ewf.EWF.Fragment.Options method) (vayesta.ewf.ewf.EWF.Options method) (vayesta.ewf.ewf.Options method) (vayesta.ewf.fragment.Fragment.Options method) (vayesta.ewf.fragment.Options method) (vayesta.ewf.uewf.UEWF.Fragment.Options method) (vayesta.ewf.uewf.UEWF.Options method) (vayesta.ewf.ufragment.Fragment.Options method) (vayesta.mpi.rma.RMA_Dict.RMA_DictElement method) (vayesta.solver.callback.CallbackSolver.Options method) (vayesta.solver.ccsd.RCCSD_Solver.Options method) (vayesta.solver.ccsd.UCCSD_Solver.Options method) (vayesta.solver.cisd.RCISD_Solver.Options method) (vayesta.solver.cisd.UCISD_Solver.Options method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options method) (vayesta.solver.dump.DumpSolver.Options method) (vayesta.solver.eb_fci.ebfci.REBFCI.Options method) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options method) (vayesta.solver.ebcc.EB_REBCC_Solver.Options method) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options method) (vayesta.solver.ebcc.REBCC_Solver.Options method) (vayesta.solver.ebcc.UEBCC_Solver.Options method) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options method) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options method) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options method) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options method) (vayesta.solver.fci.FCI_Solver.Options method) (vayesta.solver.fci.UFCI_Solver.Options method) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options method) (vayesta.solver.mp2.RMP2_Solver.Options method) (vayesta.solver.mp2.UMP2_Solver.Options method) (vayesta.solver.solver.ClusterSolver.Options method) (vayesta.solver.solver.UClusterSolver.Options method) (vayesta.solver.tccsd.TRCCSD_Solver.Options method) get_ab_xc_ri() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) get_abs_kpts() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_active_indices() (vayesta.core.types.cluster.ClusterRHF method) (vayesta.core.types.cluster.ClusterUHF method) get_active_slice() (vayesta.core.types.cluster.ClusterRHF method) (vayesta.core.types.cluster.ClusterUHF method) get_active_space() (vayesta.core.bath.bno.BNO_Bath method) (vayesta.core.bath.bno.BNO_Bath_UHF method) (vayesta.core.bath.bno.MP2_BNO_Bath method) (vayesta.core.bath.bno.UMP2_BNO_Bath method) (vayesta.core.bath.rpa.RPA_BNO_Bath method) get_amplitude_norm() (in module vayesta.solver.coupling) get_ao_indices() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_ao_reorder() (vayesta.core.symmetry.operation.SymmetryIdentity method) (vayesta.core.symmetry.operation.SymmetryInversion method) (vayesta.core.symmetry.operation.SymmetryOperation method) (vayesta.core.symmetry.operation.SymmetryReflection method) (vayesta.core.symmetry.operation.SymmetryRotation method) (vayesta.core.symmetry.operation.SymmetryTranslation method) get_apb_eri_ri() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) get_atom_color() (in module vayesta.tools.plotting.colors) get_atom_distances() (in module vayesta.misc.gto_helper) get_atom_indices_symbols() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) get_atom_reorder() (vayesta.core.symmetry.operation.SymmetryIdentity method) (vayesta.core.symmetry.operation.SymmetryInversion method) (vayesta.core.symmetry.operation.SymmetryOperation method) (vayesta.core.symmetry.operation.SymmetryReflection method) (vayesta.core.symmetry.operation.SymmetryRotation method) (vayesta.core.symmetry.operation.SymmetryTranslation method) get_atom_shells() (in module vayesta.misc.gto_helper) get_atomic_charges() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_atomic_fragment_indices() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) get_atoms() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) get_average_cluster_size() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_bands() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) get_bath() (vayesta.core.bath.bno.BNO_Bath method) (vayesta.core.bath.bno.BNO_Bath_UHF method) (vayesta.core.bath.bno.MP2_BNO_Bath method) (vayesta.core.bath.bno.UMP2_BNO_Bath method) (vayesta.core.bath.ewdmet.EwDMET_Bath_RHF method) (vayesta.core.bath.full.Full_Bath_RHF method) (vayesta.core.bath.full.Full_Bath_UHF method) (vayesta.core.bath.r2bath.R2_Bath_RHF method) (vayesta.core.bath.rpa.RPA_BNO_Bath method) (vayesta.core.bosonic_bath.bbath.Bosonic_Bath method) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath method) get_block() (in module vayesta.core.ao2mo.helper) get_bounding_sphere() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_box_and_origin() (vayesta.misc.cubefile.CubeFile method) get_c_loc() (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space method) get_c_target() (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space method) get_callback() (vayesta.solver.ccsd.RCCSD_Solver method) (vayesta.solver.ccsd.UCCSD_Solver method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver method) (vayesta.solver.ext_ccsd.extRCCSD_Solver method) (vayesta.solver.ext_ccsd.extUCCSD_Solver method) (vayesta.solver.tccsd.TRCCSD_Solver method) get_ccsd_corr_energy() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_ccsd_energy() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_cderi() (in module vayesta.core.eris) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) get_cderi_bare() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) get_cderi_df() (in module vayesta.core.eris) get_cderi_df_exspace() (in module vayesta.core.eris) get_cderi_exspace() (in module vayesta.core.eris) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_cisdvec() (vayesta.core.types.wf.cisd.RCISD_WaveFunction method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction method) (vayesta.core.types.wf.RCISD_WaveFunction method) (vayesta.core.types.wf.UCISD_WaveFunction method) get_closest_atom() (vayesta.core.symmetry.group.SymmetryGroup method) get_clus_mf_info() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) get_cluster_electrons() (vayesta.core.bath.dmet.DMET_Bath_RHF method) (vayesta.core.bath.dmet.DMET_Bath_UHF method) get_cluster_projectors() (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector method) get_co_active() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_coeff() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) get_coeff_env() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_composite_moments() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_compressed_MP() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) get_coords() (vayesta.misc.cubefile.CubeFile method) get_correlation_kernel_contrib() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_corrfunc() (in module vayesta.core.qemb.corrfunc) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_corrfunc_mf() (in module vayesta.core.qemb.corrfunc) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_corrfunc_unrestricted() (in module vayesta.core.qemb.corrfunc) get_couplings() (vayesta.solver.ebcc.EB_REBCC_Solver method) (vayesta.solver.ebcc.EB_UEBCC_Solver method) get_crpa() (in module vayesta.core.screening.screening_crpa) get_cv_active() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_default() (vayesta.core.qemb.fragment.Fragment.Options class method) (vayesta.core.qemb.fragment.Options class method) (vayesta.core.qemb.qemb.Embedding.Fragment.Options class method) (vayesta.core.qemb.qemb.Embedding.Options class method) (vayesta.core.qemb.qemb.Options class method) (vayesta.core.qemb.ufragment.UFragment.Options class method) (vayesta.core.qemb.uqemb.UEmbedding.Options class method) (vayesta.core.util.OptionsBase class method) (vayesta.dmet.dmet.DMET.Options class method) (vayesta.dmet.dmet.Options class method) (vayesta.dmet.fragment.DMETFragment.Options class method) (vayesta.dmet.udmet.UDMET.Options class method) (vayesta.dmet.ufragment.UDMETFragment.Options class method) (vayesta.edmet.edmet.EDMET.Options class method) (vayesta.edmet.edmet.Options class method) (vayesta.edmet.fragment.EDMETFragment.Options class method) (vayesta.edmet.fragment.Options class method) (vayesta.edmet.uedmet.UEDMET.Options class method) (vayesta.edmet.ufragment.UEDMETFragment.Options class method) (vayesta.ewf.ewf.EWF.Fragment.Options class method) (vayesta.ewf.ewf.EWF.Options class method) (vayesta.ewf.ewf.Options class method) (vayesta.ewf.fragment.Fragment.Options class method) (vayesta.ewf.fragment.Options class method) (vayesta.ewf.uewf.UEWF.Fragment.Options class method) (vayesta.ewf.uewf.UEWF.Options class method) (vayesta.ewf.ufragment.Fragment.Options class method) (vayesta.solver.callback.CallbackSolver.Options class method) (vayesta.solver.ccsd.RCCSD_Solver.Options class method) (vayesta.solver.ccsd.UCCSD_Solver.Options class method) (vayesta.solver.cisd.RCISD_Solver.Options class method) (vayesta.solver.cisd.UCISD_Solver.Options class method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options class method) (vayesta.solver.dump.DumpSolver.Options class method) (vayesta.solver.eb_fci.ebfci.REBFCI.Options class method) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options class method) (vayesta.solver.ebcc.EB_REBCC_Solver.Options class method) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options class method) (vayesta.solver.ebcc.REBCC_Solver.Options class method) (vayesta.solver.ebcc.UEBCC_Solver.Options class method) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options class method) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options class method) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options class method) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options class method) (vayesta.solver.fci.FCI_Solver.Options class method) (vayesta.solver.fci.UFCI_Solver.Options class method) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options class method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options class method) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options class method) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options class method) (vayesta.solver.mp2.RMP2_Solver.Options class method) (vayesta.solver.mp2.UMP2_Solver.Options class method) (vayesta.solver.solver.ClusterSolver.Options class method) (vayesta.solver.solver.UClusterSolver.Options class method) (vayesta.solver.tccsd.TRCCSD_Solver.Options class method) get_default_factory() (vayesta.core.qemb.fragment.Fragment.Options class method) (vayesta.core.qemb.fragment.Options class method) (vayesta.core.qemb.qemb.Embedding.Fragment.Options class method) (vayesta.core.qemb.qemb.Embedding.Options class method) (vayesta.core.qemb.qemb.Options class method) (vayesta.core.qemb.ufragment.UFragment.Options class method) (vayesta.core.qemb.uqemb.UEmbedding.Options class method) (vayesta.core.util.OptionsBase class method) (vayesta.dmet.dmet.DMET.Options class method) (vayesta.dmet.dmet.Options class method) (vayesta.dmet.fragment.DMETFragment.Options class method) (vayesta.dmet.udmet.UDMET.Options class method) (vayesta.dmet.ufragment.UDMETFragment.Options class method) (vayesta.edmet.edmet.EDMET.Options class method) (vayesta.edmet.edmet.Options class method) (vayesta.edmet.fragment.EDMETFragment.Options class method) (vayesta.edmet.fragment.Options class method) (vayesta.edmet.uedmet.UEDMET.Options class method) (vayesta.edmet.ufragment.UEDMETFragment.Options class method) (vayesta.ewf.ewf.EWF.Fragment.Options class method) (vayesta.ewf.ewf.EWF.Options class method) (vayesta.ewf.ewf.Options class method) (vayesta.ewf.fragment.Fragment.Options class method) (vayesta.ewf.fragment.Options class method) (vayesta.ewf.uewf.UEWF.Fragment.Options class method) (vayesta.ewf.uewf.UEWF.Options class method) (vayesta.ewf.ufragment.Fragment.Options class method) (vayesta.solver.callback.CallbackSolver.Options class method) (vayesta.solver.ccsd.RCCSD_Solver.Options class method) (vayesta.solver.ccsd.UCCSD_Solver.Options class method) (vayesta.solver.cisd.RCISD_Solver.Options class method) (vayesta.solver.cisd.UCISD_Solver.Options class method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options class method) (vayesta.solver.dump.DumpSolver.Options class method) (vayesta.solver.eb_fci.ebfci.REBFCI.Options class method) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options class method) (vayesta.solver.ebcc.EB_REBCC_Solver.Options class method) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options class method) (vayesta.solver.ebcc.REBCC_Solver.Options class method) (vayesta.solver.ebcc.UEBCC_Solver.Options class method) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options class method) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options class method) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options class method) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options class method) (vayesta.solver.fci.FCI_Solver.Options class method) (vayesta.solver.fci.UFCI_Solver.Options class method) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options class method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options class method) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options class method) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options class method) (vayesta.solver.mp2.RMP2_Solver.Options class method) (vayesta.solver.mp2.UMP2_Solver.Options class method) (vayesta.solver.solver.ClusterSolver.Options class method) (vayesta.solver.solver.UClusterSolver.Options class method) (vayesta.solver.tccsd.TRCCSD_Solver.Options class method) get_default_minao() (in module vayesta.core.fragmentation.iao) get_diis() (vayesta.core.scmf.brueckner.Brueckner_RHF method) (vayesta.core.scmf.brueckner.Brueckner_UHF method) (vayesta.core.scmf.pdmet.PDMET_RHF method) (vayesta.core.scmf.pdmet.PDMET_UHF method) (vayesta.core.scmf.qpewdmet.QPEWDMET_RHF method) (vayesta.core.scmf.scmf.SCMF method) get_dispersion() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) get_dm_corr_energy() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_dm_corr_energy_e1() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_dm_corr_energy_e2() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_dm_energy() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_dmet_elec_energy() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_dmet_energy() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_dmet_energy_contrib() (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_dtype() (in module vayesta.core.helper) (vayesta.mpi.rma.RMA_Dict method) get_dtype_int() (in module vayesta.core.helper) get_dummy_eri_object() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) get_e_corr() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_e_hf() (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) get_eb_dm_polaritonic_shift() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) get_edmet_energy_contrib() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_enuc() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_env_coeff() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) get_environment() (vayesta.core.bath.dmet.DMET_Bath_RHF method) (vayesta.core.bath.dmet.DMET_Bath_UHF method) get_eri() (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) get_eri_couplings() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_eris_array() (in module vayesta.core.eris) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_eris_array_uhf() (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.uewf.UEWF method) get_eris_bare() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) get_eris_object() (in module vayesta.core.eris) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_eris_or_cderi() (vayesta.core.bath.bno.MP2_BNO_Bath method) (vayesta.core.bath.bno.UMP2_BNO_Bath method) get_eris_screened() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) get_err_vec() (vayesta.misc.pcdiis.PCDIIS method) get_ewald_params() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_exxdiv() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_F() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) get_fbc_energy() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_finite_bath_correction() (vayesta.core.bath.bno.BNO_Bath method) (vayesta.core.bath.bno.BNO_Bath_UHF method) (vayesta.core.bath.bno.MP2_BNO_Bath method) (vayesta.core.bath.bno.UMP2_BNO_Bath method) (vayesta.core.bath.rpa.RPA_BNO_Bath method) get_fock() (vayesta.core.bath.ewdmet.EwDMET_Bath_RHF method) (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) get_fock_for_bath() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_fock_for_energy() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_frag_coeff() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) get_frag_deltaW() (in module vayesta.core.screening.screening_crpa) get_frag_hamil() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_frag_hl_dm() (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_frag_W() (in module vayesta.core.screening.screening_crpa) get_fragment_bsse() (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_fragment_dmet_energy() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_fragment_energy() (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_fragment_mf_energy() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_fragment_mo_energy() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method)

get_fragment_mpi_rank() (in module vayesta.core.qemb.fragment) (in module vayesta.ewf.fragment) get_fragment_overlap_norm() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_fragment_projector() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_fragment_projector_ov() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_fragments() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_fragments_with_overlap() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_frozen_indices() (vayesta.core.types.cluster.ClusterRHF method) (vayesta.core.types.cluster.ClusterUHF method) get_frozen_mask() (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) get_full_array() (in module vayesta.core.ao2mo.helper) get_full_array_rhf() (in module vayesta.core.ao2mo.helper) get_full_array_uhf() (in module vayesta.core.ao2mo.helper) get_gap() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) get_git_hash() (in module vayesta) get_global_l1() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_global_l2() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_global_t1() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_global_t2() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_grad() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) get_greens_function() (vayesta.core.scmf.qpewdmet.QPEWDMET_RHF method) get_Gv() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_Gv_weights() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_hamil() (vayesta.solver.eb_fci.ebfci.REBFCI method) (vayesta.solver.eb_fci.ebfci.UEBFCI method) get_hcore() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedSCF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeSCF method) (vayesta.lattmod.latt.LatticeUHF method) get_hcore_for_energy() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_heff() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) get_impurity_coeffs() (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) get_index() (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) get_init_guess() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.callback.CallbackSolver method) (vayesta.solver.ccsd.RCCSD_Solver method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.ccsd.UCCSD_Solver method) (vayesta.solver.cisd.RCISD_Solver method) (vayesta.solver.cisd.UCISD method) (vayesta.solver.cisd.UCISD_Solver method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver method) (vayesta.solver.dump.DumpSolver method) (vayesta.solver.ebcc.EB_REBCC_Solver method) (vayesta.solver.ebcc.EB_UEBCC_Solver method) (vayesta.solver.ebcc.REBCC_Solver method) (vayesta.solver.ebcc.UEBCC_Solver method) (vayesta.solver.ebfci.EB_EBFCI_Solver method) (vayesta.solver.ebfci.EB_UEBFCI_Solver method) (vayesta.solver.ext_ccsd.extRCCSD_Solver method) (vayesta.solver.ext_ccsd.extUCCSD_Solver method) (vayesta.solver.fci.FCI_Solver method) (vayesta.solver.fci.UFCI_Solver method) (vayesta.solver.mp2.RMP2_Solver method) (vayesta.solver.mp2.UMP2_Solver method) (vayesta.solver.solver.ClusterSolver method) (vayesta.solver.solver.UClusterSolver method) (vayesta.solver.tccsd.TRCCSD_Solver method) get_integrals() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) get_interaction_kernel() (vayesta.rpa.rpa.RPA method) get_intercluster_mp2_energy() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_j() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) get_jk() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) get_jk_incore() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) get_k() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.rpa.ssrpa.ssRPA method) (vayesta.rpa.ssurpa.ssURPA method) get_kconserv() (in module vayesta.core.ao2mo.helper) get_kpts() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_labels() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) get_lattice_Ls() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_lo_coeff() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_loc_eps() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_local_rpa_correction() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_location() (vayesta.mpi.rma.RMA_Dict method) get_logname() (in module vayesta.core.vlog) get_max_cluster_size() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_mean_cluster_size() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_mesh_tvecs() (in module vayesta.core.symmetry.tsymmetry) get_min_cluster_size() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_mo() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) get_mo_occupation() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_name() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) get_naoaux() (vayesta.lattmod.latt.HubbardDF method) get_nelectron_hl() (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_new_tag() (vayesta.mpi.interface.MPI_Interface method) get_next() (vayesta.core.qemb.register.FragmentRegister method) get_next_id() (vayesta.core.qemb.register.FragmentRegister method) get_next_mpi_rank() (vayesta.core.qemb.register.FragmentRegister method) get_nimgs() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_nmo() (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) get_nocc() (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) get_nonnull_solver_opts() (vayesta.solver.ebcc.EB_REBCC_Solver method) (vayesta.solver.ebcc.EB_UEBCC_Solver method) (vayesta.solver.ebcc.REBCC_Solver method) (vayesta.solver.ebcc.UEBCC_Solver method) get_num_vec() (vayesta.misc.pcdiis.PCDIIS method) get_number() (vayesta.core.bath.bno.BNO_Threshold method) (vayesta.core.bosonic_bath.bbath.Boson_Threshold method) get_occ() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) get_occupied_bath() (vayesta.core.bath.dmet.DMET_Bath_RHF method) (vayesta.core.bath.dmet.DMET_Bath_UHF method) get_offset() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) get_orbital_fragment_indices() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) get_orbital_indices_labels() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) get_ov_eris() (vayesta.solver.mp2.RMP2_Solver method) (vayesta.solver.mp2.UMP2_Solver method) get_overlap() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_overlap_cond() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_ovlp() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedSCF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeSCF method) (vayesta.lattmod.latt.LatticeUHF method) get_ovlp_power() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_ovVV() (in module vayesta.core.ao2mo.helper) get_ovvv() (in module vayesta.core.ao2mo.helper) get_pao_coeff() (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) get_phase() (in module vayesta.core.foldscf) get_polaritonic_fock_shift() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) get_polaritonic_shifted_couplings() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) get_Q() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) get_quad() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) get_quad_vals() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) get_r2() (vayesta.core.bath.r2bath.R2_Bath_RHF method) get_rbos_split() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_rdm1() (vayesta.core.scmf.pdmet.PDMET_RHF method) (vayesta.core.scmf.pdmet.PDMET_UHF method) get_rho() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) get_rot_ov_frag() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_rot_to_mf_ov() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) get_scaled_atom_coords() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_scaled_kpts() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_screened_eris_ccsd() (in module vayesta.core.screening.screening_moment) get_screened_eris_full() (in module vayesta.core.screening.screening_moment) get_shape() (vayesta.mpi.rma.RMA_Dict method) get_SI() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_solver() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) (vayesta.solver.ebfci.EB_EBFCI_Solver method) (vayesta.solver.ebfci.EB_UEBFCI_Solver method) get_solver_class() (in module vayesta.solver) (vayesta.solver.ccsd.RCCSD_Solver method) (vayesta.solver.ccsd.UCCSD_Solver method) (vayesta.solver.cisd.RCISD_Solver method) (vayesta.solver.cisd.UCISD_Solver method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver method) (vayesta.solver.ext_ccsd.extRCCSD_Solver method) (vayesta.solver.ext_ccsd.extUCCSD_Solver method) (vayesta.solver.fci.FCI_Solver method) (vayesta.solver.fci.UFCI_Solver method) (vayesta.solver.tccsd.TRCCSD_Solver method) get_solver_options() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_space() (vayesta.solver.ebcc.EB_REBCC_Solver method) (vayesta.solver.ebcc.EB_UEBCC_Solver method) (vayesta.solver.ebcc.REBCC_Solver method) (vayesta.solver.ebcc.UEBCC_Solver method) get_symmetry_child_fragments() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_symmetry_children() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_symmetry_error() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_symmetry_generations() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_symmetry_operation() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_symmetry_parent() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_symmetry_parent_fragments() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_symmetry_tree() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) get_t1() (vayesta.core.scmf.brueckner.Brueckner_RHF method) (vayesta.core.scmf.brueckner.Brueckner_UHF method) get_tiles_order() (vayesta.lattmod.latt.Hubbard2D static method) get_tsymmetry_op() (in module vayesta.core.symmetry.tsymmetry) get_uniform_grids() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) get_unique() (in module vayesta.core.qemb.self_energy) get_unique_atoms() (vayesta.core.symmetry.symmetry.Symmetry method) get_updated_correlation_kernel() (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) get_used_memory() (in module vayesta.core.util) get_vec() (vayesta.misc.pcdiis.PCDIIS method) get_veff() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedSCF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) get_veff_for_energy() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_virtual_bath() (vayesta.core.bath.dmet.DMET_Bath_RHF method) (vayesta.core.bath.dmet.DMET_Bath_UHF method) get_virtual_coeff() (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) get_vvVV() (in module vayesta.core.ao2mo.helper) get_vvvv() (in module vayesta.core.ao2mo.helper) get_wf_corr_energy() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_wf_energy() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) get_xc_contribs() (vayesta.rpa.ssrpa.ssRPA method) (vayesta.rpa.ssurpa.ssURPA method) get_xc_couplings() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) getattr_recursive() (in module vayesta.core.util) getif() (in module vayesta.core.util) global_frag_chempot (vayesta.core.qemb.qemb.Embedding.Options attribute) (vayesta.core.qemb.qemb.Options attribute) (vayesta.core.qemb.uqemb.UEmbedding.Options attribute) (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) glycine() (in module vayesta.misc.molecules.molecules) graphene() (in module vayesta.misc.solids.solids) graphite() (in module vayesta.misc.solids.solids) gs (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) gto_norm() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) Gv (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property)

H

h (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) hamil (vayesta.core.qemb.fragment.Fragment property) (vayesta.core.qemb.qemb.Embedding.Fragment property) (vayesta.core.qemb.ufragment.UFragment property) (vayesta.dmet.fragment.DMETFragment property) (vayesta.dmet.ufragment.UDMETFragment property) (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) (vayesta.ewf.ewf.EWF.Fragment property) (vayesta.ewf.fragment.Fragment property) (vayesta.ewf.uewf.UEWF.Fragment property) (vayesta.ewf.ufragment.Fragment property) handle() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) handleError() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) has_complete_fragmentation() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) has_complete_occupied_fragmentation() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) has_complete_virtual_fragmentation() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) has_dex (vayesta.core.types.bosonic_orbitals.QuasiBosonOrbitals property) has_df (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property)

has_ecp() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) has_ecp_soc() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) has_exxdiv (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) has_orthonormal_fragmentation() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) has_pbc (vayesta.core.symmetry.symmetry.Symmetry property) (vayesta.misc.cubefile.CubeFile property) has_screening (vayesta.solver.hamiltonian.EB_RClusterHamiltonian property) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian property) (vayesta.solver.hamiltonian.RClusterHamiltonian property) (vayesta.solver.hamiltonian.UClusterHamiltonian property) HF_WaveFunction() (in module vayesta.core.types.wf) (in module vayesta.core.types.wf.hf) hstack() (in module vayesta.core.util) hstack_matrices() (in module vayesta.core.spinalg) Hubbard (class in vayesta.lattmod.latt) Hubbard1D (class in vayesta.lattmod.latt) hubbard1d_bethe_docc() (in module vayesta.lattmod.bethe) hubbard1d_bethe_docc_numdiff() (in module vayesta.lattmod.bethe) hubbard1d_bethe_energy() (in module vayesta.lattmod.bethe) hubbard1d_bethe_gap() (in module vayesta.lattmod.bethe) Hubbard2D (class in vayesta.lattmod.latt) HubbardDF (class in vayesta.lattmod.latt)

I

IAO_Fragmentation (class in vayesta.core.fragmentation.iao) IAO_Fragmentation() (in module vayesta.core.fragmentation) iao_fragmentation() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) IAO_Fragmentation_UHF (class in vayesta.core.fragmentation.iao) iao_minao (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) IAOPAO_Fragmentation (class in vayesta.core.fragmentation.iaopao) IAOPAO_Fragmentation() (in module vayesta.core.fragmentation) iaopao_fragmentation() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) IAOPAO_Fragmentation_UHF (class in vayesta.core.fragmentation.iaopao) id_name (vayesta.core.qemb.fragment.Fragment property) (vayesta.core.qemb.qemb.Embedding.Fragment property) (vayesta.core.qemb.ufragment.UFragment property) (vayesta.dmet.fragment.DMETFragment property) (vayesta.dmet.ufragment.UDMETFragment property) (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) (vayesta.ewf.ewf.EWF.Fragment property) (vayesta.ewf.fragment.Fragment property) (vayesta.ewf.uewf.UEWF.Fragment property) (vayesta.ewf.ufragment.Fragment property) ImaginaryPartError import_package() (in module vayesta) improve_nl_energy() (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) inc_bosons (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) incore_anyway (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) incore_complete (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) (vayesta.solver.ccsd.UCCSD attribute) index() (vayesta.mpi.interface.NdArrayMetadata method) init_amps() (vayesta.solver.ccsd.UCCSD method) init_direct_scf() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) init_guess (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) (vayesta.solver.ccsd.RCCSD_Solver.Options attribute) (vayesta.solver.ccsd.UCCSD_Solver.Options attribute) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options attribute) (vayesta.solver.fci.FCI_Solver.Options attribute) (vayesta.solver.fci.UFCI_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute) init_guess_breaksym (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) init_guess_by_1e() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) init_guess_by_atom() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) init_guess_by_chkfile() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) init_guess_by_huckel() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) init_guess_by_minao() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) init_guess_by_mod_huckel() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) init_guess_by_sap() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) init_guess_noise (vayesta.solver.fci.FCI_Solver.Options attribute) (vayesta.solver.fci.UFCI_Solver.Options attribute) init_logging() (in module vayesta.core.vlog) init_mf() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) init_mpi() (in module vayesta.mpi) initialise_bosons() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) intor() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) intor_asymmetric() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) intor_by_shell() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) intor_symmetric() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method)

inv_lattice_vectors (vayesta.core.symmetry.operation.SymmetryTranslation property) inverse() (vayesta.core.symmetry.operation.SymmetryTranslation method) inverse_atom_reorder (vayesta.core.symmetry.operation.SymmetryTranslation property) inversion_symmetry() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) ip_energy (vayesta.ewf.ewf.EWF.Fragment.Results attribute) (vayesta.ewf.fragment.Fragment.Results attribute) (vayesta.ewf.uewf.UEWF.Fragment.Results attribute) (vayesta.ewf.ufragment.Fragment.Results attribute) ipccsd() (vayesta.solver.ccsd.UCCSD method) is_eb_ham() (in module vayesta.solver.hamiltonian) is_envelop (vayesta.core.qemb.fragment.Fragment.Flags attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Flags attribute) (vayesta.core.qemb.ufragment.UFragment.Flags attribute) (vayesta.dmet.fragment.DMETFragment.Flags attribute) (vayesta.dmet.ufragment.UDMETFragment.Flags attribute) (vayesta.edmet.fragment.EDMETFragment.Flags attribute) (vayesta.edmet.ufragment.UEDMETFragment.Flags attribute) (vayesta.ewf.ewf.EWF.Fragment.Flags attribute) (vayesta.ewf.fragment.Fragment.Flags attribute) (vayesta.ewf.uewf.UEWF.Fragment.Flags attribute) (vayesta.ewf.ufragment.Fragment.Flags attribute) is_ham() (in module vayesta.solver.hamiltonian) is_master (vayesta.mpi.interface.MPI_Interface property) is_rhf (vayesta.core.qemb.qemb.Embedding attribute) (vayesta.core.qemb.uqemb.UEmbedding attribute) (vayesta.dmet.dmet.DMET attribute) (vayesta.dmet.udmet.UDMET attribute) (vayesta.edmet.edmet.EDMET attribute) (vayesta.edmet.uedmet.UEDMET attribute) (vayesta.ewf.ewf.EWF attribute) (vayesta.ewf.uewf.UEWF attribute) is_secfrag (vayesta.core.qemb.fragment.Fragment.Flags attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Flags attribute) (vayesta.core.qemb.ufragment.UFragment.Flags attribute) (vayesta.dmet.fragment.DMETFragment.Flags attribute) (vayesta.dmet.ufragment.UDMETFragment.Flags attribute) (vayesta.edmet.fragment.EDMETFragment.Flags attribute) (vayesta.edmet.ufragment.UEDMETFragment.Flags attribute) (vayesta.ewf.ewf.EWF.Fragment.Flags attribute) (vayesta.ewf.fragment.Fragment.Flags attribute) (vayesta.ewf.uewf.UEWF.Fragment.Flags attribute) (vayesta.ewf.ufragment.Fragment.Flags attribute) is_uhf (vayesta.core.qemb.qemb.Embedding attribute) (vayesta.core.qemb.uqemb.UEmbedding attribute) (vayesta.dmet.dmet.DMET attribute) (vayesta.dmet.udmet.UDMET attribute) (vayesta.edmet.edmet.EDMET attribute) (vayesta.edmet.uedmet.UEDMET attribute) (vayesta.ewf.ewf.EWF attribute) (vayesta.ewf.uewf.UEWF attribute) is_uhf_ham() (in module vayesta.solver.hamiltonian) istype() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) items() (vayesta.core.qemb.fragment.Fragment.Options method) (vayesta.core.qemb.fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Options method) (vayesta.core.qemb.qemb.Options method) (vayesta.core.qemb.ufragment.UFragment.Options method) (vayesta.core.qemb.uqemb.UEmbedding.Options method) (vayesta.core.util.OptionsBase method) (vayesta.dmet.dmet.DMET.Options method) (vayesta.dmet.dmet.Options method) (vayesta.dmet.fragment.DMETFragment.Options method) (vayesta.dmet.udmet.UDMET.Options method) (vayesta.dmet.ufragment.UDMETFragment.Options method) (vayesta.edmet.edmet.EDMET.Options method) (vayesta.edmet.edmet.Options method) (vayesta.edmet.fragment.EDMETFragment.Options method) (vayesta.edmet.fragment.Options method) (vayesta.edmet.uedmet.UEDMET.Options method) (vayesta.edmet.ufragment.UEDMETFragment.Options method) (vayesta.ewf.ewf.EWF.Fragment.Options method) (vayesta.ewf.ewf.EWF.Options method) (vayesta.ewf.ewf.Options method) (vayesta.ewf.fragment.Fragment.Options method) (vayesta.ewf.fragment.Options method) (vayesta.ewf.uewf.UEWF.Fragment.Options method) (vayesta.ewf.uewf.UEWF.Options method) (vayesta.ewf.ufragment.Fragment.Options method) (vayesta.solver.callback.CallbackSolver.Options method) (vayesta.solver.ccsd.RCCSD_Solver.Options method) (vayesta.solver.ccsd.UCCSD_Solver.Options method) (vayesta.solver.cisd.RCISD_Solver.Options method) (vayesta.solver.cisd.UCISD_Solver.Options method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options method) (vayesta.solver.dump.DumpSolver.Options method) (vayesta.solver.eb_fci.ebfci.REBFCI.Options method) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options method) (vayesta.solver.ebcc.EB_REBCC_Solver.Options method) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options method) (vayesta.solver.ebcc.REBCC_Solver.Options method) (vayesta.solver.ebcc.UEBCC_Solver.Options method) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options method) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options method) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options method) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options method) (vayesta.solver.fci.FCI_Solver.Options method) (vayesta.solver.fci.UFCI_Solver.Options method) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options method) (vayesta.solver.mp2.RMP2_Solver.Options method) (vayesta.solver.mp2.UMP2_Solver.Options method) (vayesta.solver.solver.ClusterSolver.Options method) (vayesta.solver.solver.UClusterSolver.Options method) (vayesta.solver.tccsd.TRCCSD_Solver.Options method) iterative_damping (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) (vayesta.solver.ccsd.RCCSD_Solver.Options attribute) (vayesta.solver.ccsd.UCCSD attribute) (vayesta.solver.ccsd.UCCSD_Solver.Options attribute) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute)

J

jk_method() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method)

K

k2bvk_2d() (in module vayesta.core.foldscf) kao2gmo_cderi() (in module vayesta.core.ao2mo.kao2gmo) kcell (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedRHF property) (vayesta.core.foldscf.FoldedSCF attribute) (vayesta.core.foldscf.FoldedSCF property) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.core.foldscf.FoldedUHF property) (vayesta.core.qemb.qemb.Embedding.self attribute) kdf (vayesta.core.qemb.qemb.Embedding.self attribute) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) kernel() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) (vayesta.core.bath.bno.BNO_Bath method) (vayesta.core.bath.bno.BNO_Bath_UHF method) (vayesta.core.bath.bno.MP2_BNO_Bath method) (vayesta.core.bath.bno.UMP2_BNO_Bath method) (vayesta.core.bath.dmet.DMET_Bath_RHF method) (vayesta.core.bath.dmet.DMET_Bath_UHF method) (vayesta.core.bath.ewdmet.EwDMET_Bath_RHF method) (vayesta.core.bath.r2bath.R2_Bath_RHF method) (vayesta.core.bath.rpa.RPA_BNO_Bath method) (vayesta.core.bosonic_bath.bbath.Bosonic_Bath method) (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector method) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath method) (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) (vayesta.core.scmf.brueckner.Brueckner_RHF method) (vayesta.core.scmf.brueckner.Brueckner_UHF method) (vayesta.core.scmf.pdmet.PDMET_RHF method) (vayesta.core.scmf.pdmet.PDMET_UHF method) (vayesta.core.scmf.qpewdmet.QPEWDMET_RHF method) (vayesta.core.scmf.scmf.SCMF method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.udmet.UDMET method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.misc.cptbisect.ChempotBisection method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) (vayesta.rpa.rpa.RPA method) (vayesta.rpa.ssrpa.ssRPA method) (vayesta.rpa.ssurpa.ssURPA method) (vayesta.solver.callback.CallbackSolver method) (vayesta.solver.ccsd.RCCSD_Solver method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.ccsd.UCCSD_Solver method) (vayesta.solver.cisd.RCISD_Solver method) (vayesta.solver.cisd.UCISD method) (vayesta.solver.cisd.UCISD_Solver method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver method) (vayesta.solver.dump.DumpSolver method) (vayesta.solver.eb_fci.ebfci.REBFCI method) (vayesta.solver.eb_fci.ebfci.UEBFCI method) (vayesta.solver.ebcc.EB_REBCC_Solver method) (vayesta.solver.ebcc.EB_UEBCC_Solver method) (vayesta.solver.ebcc.REBCC_Solver method) (vayesta.solver.ebcc.UEBCC_Solver method) (vayesta.solver.ebfci.EB_EBFCI_Solver method) (vayesta.solver.ebfci.EB_UEBFCI_Solver method) (vayesta.solver.ext_ccsd.extRCCSD_Solver method) (vayesta.solver.ext_ccsd.extUCCSD_Solver method) (vayesta.solver.fci.FCI_Solver method) (vayesta.solver.fci.UFCI_Solver method) (vayesta.solver.mp2.RMP2_Solver method) (vayesta.solver.mp2.UMP2_Solver method) (vayesta.solver.solver.ClusterSolver method) (vayesta.solver.solver.UClusterSolver method) (vayesta.solver.tccsd.TRCCSD_Solver method)

kernel_adaptive() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) kernel_energy() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) kernel_moms() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) kernel_multiroot() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) kernel_orig (vayesta.core.scmf.brueckner.Brueckner_RHF property) (vayesta.core.scmf.brueckner.Brueckner_UHF property) (vayesta.core.scmf.pdmet.PDMET_RHF property) (vayesta.core.scmf.pdmet.PDMET_UHF property) (vayesta.core.scmf.qpewdmet.QPEWDMET_RHF property) (vayesta.core.scmf.scmf.SCMF property) kernel_trMPrt() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) ketene() (in module vayesta.misc.molecules.molecules) keys() (vayesta.core.qemb.fragment.Fragment.Options method) (vayesta.core.qemb.fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Options method) (vayesta.core.qemb.qemb.Options method) (vayesta.core.qemb.ufragment.UFragment.Options method) (vayesta.core.qemb.uqemb.UEmbedding.Options method) (vayesta.core.util.OptionsBase method) (vayesta.dmet.dmet.DMET.Options method) (vayesta.dmet.dmet.Options method) (vayesta.dmet.fragment.DMETFragment.Options method) (vayesta.dmet.udmet.UDMET.Options method) (vayesta.dmet.ufragment.UDMETFragment.Options method) (vayesta.edmet.edmet.EDMET.Options method) (vayesta.edmet.edmet.Options method) (vayesta.edmet.fragment.EDMETFragment.Options method) (vayesta.edmet.fragment.Options method) (vayesta.edmet.uedmet.UEDMET.Options method) (vayesta.edmet.ufragment.UEDMETFragment.Options method) (vayesta.ewf.ewf.EWF.Fragment.Options method) (vayesta.ewf.ewf.EWF.Options method) (vayesta.ewf.ewf.Options method) (vayesta.ewf.fragment.Fragment.Options method) (vayesta.ewf.fragment.Options method) (vayesta.ewf.uewf.UEWF.Fragment.Options method) (vayesta.ewf.uewf.UEWF.Options method) (vayesta.ewf.ufragment.Fragment.Options method) (vayesta.mpi.rma.RMA_Dict method) (vayesta.solver.callback.CallbackSolver.Options method) (vayesta.solver.ccsd.RCCSD_Solver.Options method) (vayesta.solver.ccsd.UCCSD_Solver.Options method) (vayesta.solver.cisd.RCISD_Solver.Options method) (vayesta.solver.cisd.UCISD_Solver.Options method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options method) (vayesta.solver.dump.DumpSolver.Options method) (vayesta.solver.eb_fci.ebfci.REBFCI.Options method) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options method) (vayesta.solver.ebcc.EB_REBCC_Solver.Options method) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options method) (vayesta.solver.ebcc.REBCC_Solver.Options method) (vayesta.solver.ebcc.UEBCC_Solver.Options method) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options method) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options method) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options method) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options method) (vayesta.solver.fci.FCI_Solver.Options method) (vayesta.solver.fci.UFCI_Solver.Options method) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options method) (vayesta.solver.mp2.RMP2_Solver.Options method) (vayesta.solver.mp2.UMP2_Solver.Options method) (vayesta.solver.solver.ClusterSolver.Options method) (vayesta.solver.solver.UClusterSolver.Options method) (vayesta.solver.tccsd.TRCCSD_Solver.Options method) kmf (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedSCF attribute) (vayesta.core.foldscf.FoldedUHF attribute) kphase (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedSCF attribute) (vayesta.core.foldscf.FoldedUHF attribute) kpt (vayesta.core.foldscf.FoldedRHF property) (vayesta.core.foldscf.FoldedUHF property) kpts (vayesta.core.foldscf.FoldedRHF property) (vayesta.core.foldscf.FoldedUHF property) (vayesta.core.qemb.qemb.Embedding.self attribute) kpts_to_kmesh() (in module vayesta.core.foldscf)

L

l1 (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) l1a (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) l1b (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) l2 (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) l2_scan() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) l2aa (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) l2ab (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) l2ba (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) l2bb (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) lattice_vectors (vayesta.core.symmetry.operation.SymmetryTranslation property) lattice_vectors() (vayesta.core.symmetry.symmetry.Symmetry method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) LatticeMF() (in module vayesta.lattmod) LatticeMole (class in vayesta.lattmod.latt) LatticeRHF (class in vayesta.lattmod.latt) LatticeSCF (class in vayesta.lattmod.latt) LatticeUHF (class in vayesta.lattmod.latt) level_shift (vayesta.core.foldscf.FoldedRHF attribute), [1] (vayesta.core.foldscf.FoldedUHF attribute), [1] (vayesta.lattmod.latt.LatticeRHF attribute), [1], [2] (vayesta.lattmod.latt.LatticeUHF attribute), [1] (vayesta.solver.ccsd.RCCSD_Solver.Options attribute) (vayesta.solver.ccsd.UCCSD_Solver.Options attribute) (vayesta.solver.cisd.UCISD attribute) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute) LevelExcludeFilter (class in vayesta.core.vlog) LevelIncludeFilter (class in vayesta.core.vlog) LevelRangeFilter (class in vayesta.core.vlog) lindep (vayesta.solver.cisd.UCISD attribute) (vayesta.solver.fci.FCI_Solver.Options attribute) (vayesta.solver.fci.UFCI_Solver.Options attribute) load_library() (in module vayesta.libs) load_state() (vayesta.misc.cubefile.CubeFile class method) loads() (vayesta.lattmod.latt.Hubbard class method) (vayesta.lattmod.latt.Hubbard1D class method) (vayesta.lattmod.latt.Hubbard2D class method) (vayesta.lattmod.latt.LatticeMole class method) loads_() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method)

local_init() (vayesta.mpi.rma.RMA_Dict.RMA_DictElement method) log (vayesta.core.bath.bath.Bath property) (vayesta.core.bath.bno.BNO_Bath property) (vayesta.core.bath.bno.BNO_Bath_UHF property) (vayesta.core.bath.bno.MP2_BNO_Bath property) (vayesta.core.bath.bno.UMP2_BNO_Bath property) (vayesta.core.bath.dmet.DMET_Bath_RHF property) (vayesta.core.bath.dmet.DMET_Bath_UHF property) (vayesta.core.bath.ewdmet.EwDMET_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_UHF property) (vayesta.core.bath.r2bath.R2_Bath_RHF property) (vayesta.core.bath.rpa.RPA_BNO_Bath property) (vayesta.core.bosonic_bath.bbath.Bosonic_Bath property) (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space property) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath property) (vayesta.core.qemb.qemb.Embedding attribute) (vayesta.core.scmf.brueckner.Brueckner_RHF property) (vayesta.core.scmf.brueckner.Brueckner_UHF property) (vayesta.core.scmf.pdmet.PDMET_RHF property) (vayesta.core.scmf.pdmet.PDMET_UHF property) (vayesta.core.scmf.qpewdmet.QPEWDMET_RHF property) (vayesta.core.scmf.scmf.SCMF property) log_error_norms() (in module vayesta.core.foldscf) log_histogram() (vayesta.core.bath.bno.BNO_Bath method) (vayesta.core.bath.bno.BNO_Bath_UHF method) (vayesta.core.bath.bno.MP2_BNO_Bath method) (vayesta.core.bath.bno.UMP2_BNO_Bath method) (vayesta.core.bath.r2bath.R2_Bath_RHF method) (vayesta.core.bath.rpa.RPA_BNO_Bath method) (vayesta.core.bosonic_bath.bbath.Bosonic_Bath method) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath method) log_info() (vayesta.core.bath.dmet.DMET_Bath_RHF method) (vayesta.core.bath.dmet.DMET_Bath_UHF method) (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) log_method() (in module vayesta.core.util) log_orbitals() (in module vayesta.core.fragmentation.helper) log_time() (in module vayesta.core.util) loop() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) (vayesta.lattmod.latt.HubbardDF method) loop_neighbor_cells() (in module vayesta.misc.gto_helper) loop_symmetry_children() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) loop_tvecs() (in module vayesta.core.symmetry.tsymmetry)

M

make_asym_dm() (vayesta.lattmod.latt.LatticeUHF method) make_atm_env() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) make_bas_env() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) make_bath() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) make_bno_coeff() (vayesta.core.bath.bno.BNO_Bath method) (vayesta.core.bath.bno.BNO_Bath_UHF method) (vayesta.core.bath.bno.MP2_BNO_Bath method) (vayesta.core.bath.bno.UMP2_BNO_Bath method) (vayesta.core.bath.rpa.RPA_BNO_Bath method) make_boson_coeff() (vayesta.core.bosonic_bath.bbath.Bosonic_Bath method) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath method) make_bosonic_bath_target() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) make_bosonic_cluster() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) make_ccsd_eris() (in module vayesta.core.ao2mo.pyscf_eris) make_cluster() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) make_counterpoise_fragments() (in module vayesta.misc.gto_helper) make_counterpoise_mol() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) make_cp_mol() (in module vayesta.misc.counterpoise) make_dd_moments (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) make_dd_moms() (vayesta.solver.eb_fci.ebfci.REBFCI method) (vayesta.solver.eb_fci.ebfci.UEBFCI method) make_delta_dm1() (vayesta.core.bath.bno.MP2_BNO_Bath method) (vayesta.core.bath.bno.UMP2_BNO_Bath method) make_diagonal() (vayesta.solver.cisd.UCISD method) make_dmet_bath() (vayesta.core.bath.dmet.DMET_Bath_RHF method) (vayesta.core.bath.dmet.DMET_Bath_UHF method) make_dmet_bath_fast() (vayesta.core.bath.dmet.DMET_Bath_RHF method) (vayesta.core.bath.dmet.DMET_Bath_UHF method) make_eb_rdm() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) make_ecp_env() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) make_env() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) make_fragment_dm1() (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) make_fragment_dm2cumulant() (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) make_fragment_dm2cumulant_energy() (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) make_frozen_rdm1() (vayesta.core.types.cluster.ClusterRHF method) (vayesta.core.types.cluster.ClusterUHF method) make_hdiag() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) make_histogram() (in module vayesta.core.bath.helper) make_horizontal_histogram() (in module vayesta.core.bath.helper) make_kpts() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) make_mo_coeff_real() (in module vayesta.core.foldscf) make_mo_coeff_real_2() (in module vayesta.core.foldscf) make_rdm1() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.ebwf.ebwf.EBWavefunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.cisd.RCISD_WaveFunction method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction method) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction method) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.hf.RHF_WaveFunction method) (vayesta.core.types.wf.hf.UHF_WaveFunction method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.RCISD_WaveFunction method) (vayesta.core.types.wf.RCISDTQ_WaveFunction method) (vayesta.core.types.wf.rdm.RRDM_WaveFunction method) (vayesta.core.types.wf.rdm.URDM_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.RHF_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.RRDM_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.UCISD_WaveFunction method) (vayesta.core.types.wf.UCISDTQ_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) (vayesta.core.types.wf.UHF_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) (vayesta.core.types.wf.URDM_WaveFunction method) (vayesta.core.types.wf.WaveFunction method) (vayesta.core.types.wf.wf.WaveFunction method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) (vayesta.solver.eb_fci.ebfci.REBFCI method) (vayesta.solver.eb_fci.ebfci.UEBFCI method) make_rdm12() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) (vayesta.solver.eb_fci.ebfci.REBFCI method) (vayesta.solver.eb_fci.ebfci.UEBFCI method) make_rdm12s() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) make_rdm1_b() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) make_rdm1_demo() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) make_rdm1_f() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) make_rdm2() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.ebwf.ebwf.EBWavefunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.cisd.RCISD_WaveFunction method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction method) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction method) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.hf.RHF_WaveFunction method) (vayesta.core.types.wf.hf.UHF_WaveFunction method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.RCISD_WaveFunction method) (vayesta.core.types.wf.RCISDTQ_WaveFunction method) (vayesta.core.types.wf.rdm.RRDM_WaveFunction method) (vayesta.core.types.wf.rdm.URDM_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.RHF_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.RRDM_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.UCISD_WaveFunction method) (vayesta.core.types.wf.UCISDTQ_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) (vayesta.core.types.wf.UHF_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) (vayesta.core.types.wf.URDM_WaveFunction method) (vayesta.core.types.wf.WaveFunction method) (vayesta.core.types.wf.wf.WaveFunction method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) (vayesta.solver.eb_fci.ebfci.REBFCI method) (vayesta.solver.eb_fci.ebfci.UEBFCI method) make_rdm2_demo() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) make_rdm2_f() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) make_rdm2_non_cumulant() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.rdm.RRDM_WaveFunction method) (vayesta.core.types.wf.rdm.URDM_WaveFunction method) (vayesta.core.types.wf.RRDM_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.URDM_WaveFunction method) make_rdm_bb() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.ebwf.ebwf.EBWavefunction method) make_rdm_eb() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.ebwf.ebwf.EBWavefunction method) (vayesta.solver.eb_fci.ebfci.REBFCI method) (vayesta.solver.eb_fci.ebfci.UEBFCI method) make_self_energy_1proj() (in module vayesta.core.qemb.self_energy) make_self_energy_2proj() (in module vayesta.core.qemb.self_energy) make_self_energy_moments() (in module vayesta.core.qemb.self_energy) make_shape() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) make_sing_b_dm() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) make_t2() (vayesta.solver.mp2.RMP2_Solver method) (vayesta.solver.mp2.UMP2_Solver method) make_uccsd_eris() (in module vayesta.core.ao2mo.pyscf_eris) match_cluster_fock (vayesta.core.qemb.fragment.Fragment.Options attribute) (vayesta.core.qemb.fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Options attribute) (vayesta.core.qemb.qemb.Options attribute) (vayesta.core.qemb.ufragment.UFragment.Options attribute) (vayesta.core.qemb.uqemb.UEmbedding.Options attribute) (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.fragment.DMETFragment.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.dmet.ufragment.UDMETFragment.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) match_fock (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options attribute) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options attribute) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options attribute) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options attribute) max_bos (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) max_boson_occ (vayesta.solver.eb_fci.ebfci.REBFCI.Options attribute) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options attribute) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options attribute) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options attribute) max_cycle (vayesta.core.foldscf.FoldedRHF attribute), [1] (vayesta.core.foldscf.FoldedUHF attribute), [1] (vayesta.lattmod.latt.LatticeRHF attribute), [1], [2] (vayesta.lattmod.latt.LatticeUHF attribute), [1] (vayesta.solver.ccsd.RCCSD_Solver.Options attribute) (vayesta.solver.ccsd.UCCSD attribute) (vayesta.solver.ccsd.UCCSD_Solver.Options attribute) (vayesta.solver.cisd.UCISD attribute) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options attribute) (vayesta.solver.eb_fci.ebfci.REBFCI.Options attribute) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options attribute) (vayesta.solver.ebcc.EB_REBCC_Solver.Options attribute) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options attribute) (vayesta.solver.ebcc.REBCC_Solver.Options attribute) (vayesta.solver.ebcc.UEBCC_Solver.Options attribute) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options attribute) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options attribute) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options attribute) (vayesta.solver.fci.FCI_Solver.Options attribute) (vayesta.solver.fci.UFCI_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute) max_elec_err (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) max_memory (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) (vayesta.lattmod.latt.LatticeRHF attribute), [1] (vayesta.lattmod.latt.LatticeUHF attribute) max_scan() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) max_space (vayesta.solver.cisd.UCISD attribute) maxiter (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) mbos (vayesta.solver.hamiltonian.EB_RClusterHamiltonian property) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian property) (vayesta.solver.hamiltonian.RClusterHamiltonian property) (vayesta.solver.hamiltonian.UClusterHamiltonian property) memory_string() (in module vayesta.core.util) (in module vayesta.rpa.rirpa.RIRPA) mesh (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) mf (vayesta.core.bath.bath.Bath property) (vayesta.core.bath.bno.BNO_Bath property) (vayesta.core.bath.bno.BNO_Bath_UHF property) (vayesta.core.bath.bno.MP2_BNO_Bath property) (vayesta.core.bath.bno.UMP2_BNO_Bath property) (vayesta.core.bath.dmet.DMET_Bath_RHF property) (vayesta.core.bath.dmet.DMET_Bath_UHF property) (vayesta.core.bath.ewdmet.EwDMET_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_UHF property) (vayesta.core.bath.r2bath.R2_Bath_RHF property) (vayesta.core.bath.rpa.RPA_BNO_Bath property) (vayesta.core.bosonic_bath.bbath.Bosonic_Bath property) (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space property) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath property) (vayesta.core.fragmentation.cas.CAS_Fragmentation property) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF property) (vayesta.core.fragmentation.fragmentation.Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF property) (vayesta.core.fragmentation.sao.SAO_Fragmentation property) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF property) (vayesta.core.fragmentation.site.Site_Fragmentation property) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF property) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF property) (vayesta.core.qemb.fragment.Fragment property) (vayesta.core.qemb.qemb.Embedding.Fragment property) (vayesta.core.qemb.qemb.Embedding.self attribute) (vayesta.core.qemb.ufragment.UFragment property) (vayesta.core.scmf.brueckner.Brueckner_RHF property) (vayesta.core.scmf.brueckner.Brueckner_UHF property) (vayesta.core.scmf.pdmet.PDMET_RHF property) (vayesta.core.scmf.pdmet.PDMET_UHF property) (vayesta.core.scmf.qpewdmet.QPEWDMET_RHF property) (vayesta.core.scmf.scmf.SCMF property) (vayesta.dmet.fragment.DMETFragment property) (vayesta.dmet.ufragment.UDMETFragment property) (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) (vayesta.ewf.ewf.EWF.Fragment property) (vayesta.ewf.fragment.Fragment property) (vayesta.ewf.uewf.UEWF.Fragment property) (vayesta.ewf.ufragment.Fragment property)

mirror_symmetry() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) mix_density_fit() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) mixing_param (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) mixing_variable (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) MixUpdate (class in vayesta.dmet.updates) mo (vayesta.solver.hamiltonian.EB_RClusterHamiltonian property) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian property) (vayesta.solver.hamiltonian.RClusterHamiltonian property) (vayesta.solver.hamiltonian.UClusterHamiltonian property) mo_coeff (vayesta.core.fragmentation.cas.CAS_Fragmentation property) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF property) (vayesta.core.fragmentation.fragmentation.Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF property) (vayesta.core.fragmentation.sao.SAO_Fragmentation property) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF property) (vayesta.core.fragmentation.site.Site_Fragmentation property) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF property) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF property) (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.qemb.Embedding.self attribute) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) (vayesta.rpa.rpa.RPA property) (vayesta.rpa.ssrpa.ssRPA property) (vayesta.rpa.ssurpa.ssURPA property) mo_coeff_occ (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space property) (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) (vayesta.rpa.ssrpa.ssRPA property) (vayesta.rpa.ssurpa.ssURPA property) mo_coeff_vir (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space property) (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) (vayesta.rpa.ssrpa.ssRPA property) (vayesta.rpa.ssurpa.ssURPA property) mo_energy (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.qemb.Embedding.self attribute) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) mo_energy_occ (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) mo_energy_vir (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) mo_occ (vayesta.core.fragmentation.cas.CAS_Fragmentation property) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF property) (vayesta.core.fragmentation.fragmentation.Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF property) (vayesta.core.fragmentation.sao.SAO_Fragmentation property) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF property) (vayesta.core.fragmentation.site.Site_Fragmentation property) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF property) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF property) (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.qemb.Embedding.self attribute) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) module vayesta vayesta.core vayesta.core.ao2mo vayesta.core.ao2mo.helper vayesta.core.ao2mo.kao2gmo vayesta.core.ao2mo.postscf_ao2mo vayesta.core.ao2mo.pyscf_eris vayesta.core.bath vayesta.core.bath.bath vayesta.core.bath.bno vayesta.core.bath.dmet vayesta.core.bath.ewdmet vayesta.core.bath.full vayesta.core.bath.helper vayesta.core.bath.r2bath vayesta.core.bath.rpa vayesta.core.bosonic_bath vayesta.core.bosonic_bath.bbath vayesta.core.bosonic_bath.projected_interactions vayesta.core.bosonic_bath.qba_rpa vayesta.core.cmdargs vayesta.core.eris vayesta.core.foldscf vayesta.core.fragmentation vayesta.core.fragmentation.cas vayesta.core.fragmentation.fragmentation vayesta.core.fragmentation.helper vayesta.core.fragmentation.iao vayesta.core.fragmentation.iaopao vayesta.core.fragmentation.sao vayesta.core.fragmentation.site vayesta.core.fragmentation.ufragmentation vayesta.core.helper vayesta.core.linalg vayesta.core.qemb vayesta.core.qemb.corrfunc vayesta.core.qemb.fragment vayesta.core.qemb.qemb vayesta.core.qemb.register vayesta.core.qemb.self_energy vayesta.core.qemb.ufragment vayesta.core.qemb.uqemb vayesta.core.scmf vayesta.core.scmf.brueckner vayesta.core.scmf.pdmet vayesta.core.scmf.qpewdmet vayesta.core.scmf.scmf vayesta.core.screening vayesta.core.screening.screening_crpa vayesta.core.screening.screening_moment vayesta.core.spinalg vayesta.core.symmetry vayesta.core.symmetry.group vayesta.core.symmetry.operation vayesta.core.symmetry.symmetry vayesta.core.symmetry.tsymmetry vayesta.core.types vayesta.core.types.bosonic_orbitals vayesta.core.types.cluster vayesta.core.types.ebwf vayesta.core.types.ebwf.ebcc vayesta.core.types.ebwf.ebwf vayesta.core.types.orbitals vayesta.core.types.wf vayesta.core.types.wf.ccsd vayesta.core.types.wf.ccsdtq vayesta.core.types.wf.cisd vayesta.core.types.wf.cisdtq vayesta.core.types.wf.fci vayesta.core.types.wf.hf vayesta.core.types.wf.mp2 vayesta.core.types.wf.project vayesta.core.types.wf.rdm vayesta.core.types.wf.t_to_c vayesta.core.types.wf.wf vayesta.core.util vayesta.core.vlog vayesta.dmet vayesta.dmet.dmet vayesta.dmet.fragment vayesta.dmet.pdmet vayesta.dmet.sdp_sc vayesta.dmet.udmet vayesta.dmet.ufragment vayesta.dmet.updates vayesta.edmet vayesta.edmet.edmet vayesta.edmet.fragment vayesta.edmet.uedmet vayesta.edmet.ufragment vayesta.ewf vayesta.ewf.ewf vayesta.ewf.fragment vayesta.ewf.helper vayesta.ewf.uewf vayesta.ewf.ufragment vayesta.lattmod vayesta.lattmod.bethe vayesta.lattmod.latt vayesta.libs vayesta.libs.libcore vayesta.misc vayesta.misc.brueckner vayesta.misc.corrfunc vayesta.misc.counterpoise vayesta.misc.cptbisect vayesta.misc.cubefile vayesta.misc.gto_helper vayesta.misc.molecules vayesta.misc.molecules.molecules vayesta.misc.pcdiis vayesta.misc.solids vayesta.misc.solids.solids vayesta.mpi vayesta.mpi.interface vayesta.mpi.rma vayesta.mpi.scf vayesta.rpa vayesta.rpa.rirpa vayesta.rpa.rirpa.energy_NI vayesta.rpa.rirpa.momzero_NI vayesta.rpa.rirpa.NI_eval vayesta.rpa.rirpa.RIdRRPA vayesta.rpa.rirpa.RIRPA vayesta.rpa.rirpa.RIURPA vayesta.rpa.rpa vayesta.rpa.ssrpa vayesta.rpa.ssurpa vayesta.solver vayesta.solver.callback vayesta.solver.ccsd vayesta.solver.ccsdtq vayesta.solver.cisd vayesta.solver.coupled_ccsd vayesta.solver.coupling vayesta.solver.dump vayesta.solver.eb_fci vayesta.solver.eb_fci.ebfci vayesta.solver.eb_fci.ebfci_slow vayesta.solver.eb_fci.uebfci_slow vayesta.solver.ebcc vayesta.solver.ebfci vayesta.solver.ext_ccsd vayesta.solver.fci vayesta.solver.hamiltonian vayesta.solver.mp2 vayesta.solver.solver vayesta.solver.tccsd vayesta.tools vayesta.tools.eos vayesta.tools.plotting vayesta.tools.plotting.colors mol (vayesta.core.bath.bath.Bath property) (vayesta.core.bath.bno.BNO_Bath property) (vayesta.core.bath.bno.BNO_Bath_UHF property) (vayesta.core.bath.bno.MP2_BNO_Bath property) (vayesta.core.bath.bno.UMP2_BNO_Bath property) (vayesta.core.bath.dmet.DMET_Bath_RHF property) (vayesta.core.bath.dmet.DMET_Bath_UHF property) (vayesta.core.bath.ewdmet.EwDMET_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_UHF property) (vayesta.core.bath.r2bath.R2_Bath_RHF property) (vayesta.core.bath.rpa.RPA_BNO_Bath property) (vayesta.core.bosonic_bath.bbath.Bosonic_Bath property) (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space property) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath property) (vayesta.core.foldscf.FoldedRHF property) (vayesta.core.foldscf.FoldedUHF property) (vayesta.core.fragmentation.cas.CAS_Fragmentation property) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF property) (vayesta.core.fragmentation.fragmentation.Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF property) (vayesta.core.fragmentation.sao.SAO_Fragmentation property) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF property) (vayesta.core.fragmentation.site.Site_Fragmentation property) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF property) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF property) (vayesta.core.qemb.fragment.Fragment property) (vayesta.core.qemb.qemb.Embedding attribute) (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.qemb.Embedding.Fragment property) (vayesta.core.qemb.ufragment.UFragment property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.core.symmetry.operation.SymmetryIdentity property) (vayesta.core.symmetry.operation.SymmetryInversion property) (vayesta.core.symmetry.operation.SymmetryOperation property) (vayesta.core.symmetry.operation.SymmetryReflection property) (vayesta.core.symmetry.operation.SymmetryRotation property) (vayesta.core.symmetry.operation.SymmetryTranslation property) (vayesta.core.symmetry.symmetry.Symmetry property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.fragment.DMETFragment property) (vayesta.dmet.udmet.UDMET property) (vayesta.dmet.ufragment.UDMETFragment property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.edmet.ufragment.UEDMETFragment property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.ewf.EWF.Fragment property) (vayesta.ewf.fragment.Fragment property) (vayesta.ewf.uewf.UEWF property) (vayesta.ewf.uewf.UEWF.Fragment property) (vayesta.ewf.ufragment.Fragment property) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) moms (vayesta.core.qemb.fragment.Fragment.Results attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Results attribute) (vayesta.core.qemb.ufragment.UFragment.Results attribute) (vayesta.dmet.fragment.DMETFragment.Results attribute) (vayesta.dmet.ufragment.UDMETFragment.Results attribute) (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) (vayesta.ewf.ewf.EWF.Fragment.Results attribute) (vayesta.ewf.fragment.Fragment.Results attribute) (vayesta.ewf.uewf.UEWF.Fragment.Results attribute) (vayesta.ewf.ufragment.Fragment.Results attribute) MomzeroDeductD (class in vayesta.rpa.rirpa.momzero_NI) MomzeroDeductHigherOrder (class in vayesta.rpa.rirpa.momzero_NI) MomzeroDeductHigherOrder_dRHF (class in vayesta.rpa.rirpa.momzero_NI) MomzeroDeductNone (class in vayesta.rpa.rirpa.momzero_NI) MomzeroOffsetCalcCC (class in vayesta.rpa.rirpa.momzero_NI) MomzeroOffsetCalcGaussLag (class in vayesta.rpa.rirpa.momzero_NI) MP2() (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) MP2_Bath() (in module vayesta.core.bath) MP2_BNO_Bath (class in vayesta.core.bath.bno) MP2_WaveFunction() (in module vayesta.core.types.wf) (in module vayesta.core.types.wf.mp2) mpi (vayesta.mpi.rma.RMA_Dict.RMA_DictElement property) MPI_Interface (class in vayesta.mpi.interface) ms (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) mulliken_meta() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) mulliken_meta_spin() (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeUHF method) mulliken_pop() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) mulliken_pop_meta_lowdin_ao() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) mulliken_spin_pop() (vayesta.lattmod.latt.LatticeUHF method) mult_apbinv() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) multiplicity (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) multiply() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method)

N

n_active (vayesta.dmet.fragment.DMETFragment.Results attribute) (vayesta.dmet.ufragment.UDMETFragment.Results attribute) (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) (vayesta.ewf.ewf.EWF.Fragment.Results attribute) (vayesta.ewf.fragment.Fragment.Results attribute) (vayesta.ewf.uewf.UEWF.Fragment.Results attribute) (vayesta.ewf.ufragment.Fragment.Results attribute) n_aux (vayesta.rpa.rirpa.energy_NI.NITrRootMP property) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone property) (vayesta.rpa.rirpa.momzero_NI.NIMomZero property) n_frag (vayesta.core.qemb.fragment.Fragment property) (vayesta.core.qemb.qemb.Embedding.Fragment property) (vayesta.core.qemb.ufragment.UFragment property) (vayesta.dmet.fragment.DMETFragment property) (vayesta.dmet.ufragment.UDMETFragment property) (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) (vayesta.ewf.ewf.EWF.Fragment property) (vayesta.ewf.fragment.Fragment property) (vayesta.ewf.uewf.UEWF.Fragment property) (vayesta.ewf.ufragment.Fragment property) n_iao (vayesta.core.fragmentation.iao.IAO_Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF property) n_moments (vayesta.solver.ccsd.RCCSD_Solver.Options attribute) (vayesta.solver.ccsd.UCCSD_Solver.Options attribute) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options attribute) (vayesta.solver.fci.FCI_Solver.Options attribute) (vayesta.solver.fci.UFCI_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute) n_symmetry_children (vayesta.core.qemb.fragment.Fragment property) (vayesta.core.qemb.qemb.Embedding.Fragment property) (vayesta.core.qemb.ufragment.UFragment property) (vayesta.dmet.fragment.DMETFragment property) (vayesta.dmet.ufragment.UDMETFragment property) (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) (vayesta.ewf.ewf.EWF.Fragment property) (vayesta.ewf.fragment.Fragment property) (vayesta.ewf.uewf.UEWF.Fragment property) (vayesta.ewf.ufragment.Fragment property) name (vayesta.core.fragmentation.cas.CAS_Fragmentation attribute) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF attribute) (vayesta.core.fragmentation.fragmentation.Fragmentation attribute) (vayesta.core.fragmentation.iao.IAO_Fragmentation attribute) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF attribute) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation attribute) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF attribute) (vayesta.core.fragmentation.sao.SAO_Fragmentation attribute) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF attribute) (vayesta.core.fragmentation.site.Site_Fragmentation attribute) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF attribute) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF attribute) (vayesta.core.scmf.brueckner.Brueckner_RHF attribute) (vayesta.core.scmf.brueckner.Brueckner_UHF attribute) (vayesta.core.scmf.pdmet.PDMET_RHF attribute) (vayesta.core.scmf.pdmet.PDMET_UHF attribute) (vayesta.core.scmf.qpewdmet.QPEWDMET_RHF attribute) (vayesta.core.scmf.scmf.SCMF attribute) (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.vlog.VFileHandler property) (vayesta.core.vlog.VStreamHandler property) nao (vayesta.core.fragmentation.cas.CAS_Fragmentation property) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF property) (vayesta.core.fragmentation.fragmentation.Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF property) (vayesta.core.fragmentation.sao.SAO_Fragmentation property) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF property) (vayesta.core.fragmentation.site.Site_Fragmentation property) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF property) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF property) (vayesta.core.qemb.qemb.Embedding attribute) (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.core.symmetry.group.SymmetryGroup property) (vayesta.core.symmetry.operation.SymmetryIdentity property) (vayesta.core.symmetry.operation.SymmetryInversion property) (vayesta.core.symmetry.operation.SymmetryOperation property) (vayesta.core.symmetry.operation.SymmetryReflection property) (vayesta.core.symmetry.operation.SymmetryRotation property) (vayesta.core.symmetry.operation.SymmetryTranslation property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) (vayesta.rpa.rpa.RPA property) nao_2c() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) nao_2c_range() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) nao_cart() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) nao_nr() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) nao_nr_range() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) natm (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) natom (vayesta.core.symmetry.group.SymmetryGroup property) (vayesta.core.symmetry.operation.SymmetryIdentity property) (vayesta.core.symmetry.operation.SymmetryInversion property) (vayesta.core.symmetry.operation.SymmetryOperation property) (vayesta.core.symmetry.operation.SymmetryReflection property) (vayesta.core.symmetry.operation.SymmetryRotation property) (vayesta.core.symmetry.operation.SymmetryTranslation property) (vayesta.core.symmetry.symmetry.Symmetry property) natom_unique (vayesta.core.symmetry.symmetry.Symmetry property) naux (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector property) naux_eri (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) nbas (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) nbos (vayesta.core.types.bosonic_orbitals.BosonicOrbitals property) (vayesta.core.types.bosonic_orbitals.QuasiBosonOrbitals property) (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.ebwf.ebwf.EBWavefunction property) (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) (vayesta.solver.eb_fci.ebfci.REBFCI property) (vayesta.solver.eb_fci.ebfci.UEBFCI property) ncas (vayesta.solver.hamiltonian.EB_RClusterHamiltonian property) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian property) (vayesta.solver.hamiltonian.RClusterHamiltonian property) (vayesta.solver.hamiltonian.UClusterHamiltonian property) ncells (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedRHF property) (vayesta.core.foldscf.FoldedSCF attribute) (vayesta.core.foldscf.FoldedSCF property) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.core.foldscf.FoldedUHF property) (vayesta.core.qemb.qemb.Embedding attribute) (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) nclus_ab (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) ncluster (vayesta.core.bath.bno.BNO_Bath property) (vayesta.core.bath.bno.BNO_Bath_UHF property) (vayesta.core.bath.bno.MP2_BNO_Bath property) (vayesta.core.bath.bno.UMP2_BNO_Bath property) (vayesta.core.bath.rpa.RPA_BNO_Bath property) ncoords (vayesta.misc.cubefile.CubeFile property) NdArrayMetadata (class in vayesta.mpi.interface) ndummy (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) nelec (vayesta.core.foldscf.FoldedUHF property) (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.ebwf.ebwf.EBWavefunction property) (vayesta.core.types.orbitals.GeneralOrbitals property) (vayesta.core.types.orbitals.SpatialOrbitals property) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.cisd.RCISD_WaveFunction property) (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.fci.RFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) (vayesta.core.types.wf.hf.RHF_WaveFunction property) (vayesta.core.types.wf.hf.UHF_WaveFunction property) (vayesta.core.types.wf.mp2.RMP2_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.RCCSD_WaveFunction property) (vayesta.core.types.wf.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.RCISD_WaveFunction property) (vayesta.core.types.wf.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.rdm.RRDM_WaveFunction property) (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.RFCI_WaveFunction property) (vayesta.core.types.wf.RHF_WaveFunction property) (vayesta.core.types.wf.RMP2_WaveFunction property) (vayesta.core.types.wf.RRDM_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.UFCI_WaveFunction property) (vayesta.core.types.wf.UHF_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) (vayesta.core.types.wf.WaveFunction property) (vayesta.core.types.wf.wf.WaveFunction property) (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) (vayesta.lattmod.latt.LatticeUHF property) (vayesta.solver.eb_fci.ebfci.REBFCI property) (vayesta.solver.eb_fci.ebfci.UEBFCI property) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian property) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian property) (vayesta.solver.hamiltonian.RClusterHamiltonian property) (vayesta.solver.hamiltonian.UClusterHamiltonian property) nelectron (vayesta.core.qemb.fragment.Fragment property) (vayesta.core.qemb.qemb.Embedding.Fragment property) (vayesta.core.qemb.ufragment.UFragment property) (vayesta.dmet.fragment.DMETFragment property) (vayesta.dmet.ufragment.UDMETFragment property) (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) (vayesta.ewf.ewf.EWF.Fragment property) (vayesta.ewf.fragment.Fragment property) (vayesta.ewf.uewf.UEWF.Fragment property) (vayesta.ewf.ufragment.Fragment property) (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) nelectron_alpha (vayesta.lattmod.latt.LatticeUHF property) nelectron_target (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) nelectron_target_atol (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) nelectron_target_rtol (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) neopentane() (in module vayesta.misc.molecules.molecules) new_log() (in module vayesta) newton() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) nex (vayesta.core.types.bosonic_orbitals.BosonicOrbitals property) (vayesta.core.types.bosonic_orbitals.QuasiBosonOrbitals property) nfci (vayesta.core.types.wf.fci.RFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) (vayesta.core.types.wf.RFCI_WaveFunction property) (vayesta.core.types.wf.UFCI_WaveFunction property) nfields (vayesta.misc.cubefile.CubeFile property) nfrag (vayesta.core.qemb.qemb.Embedding attribute) (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) NICheckInf (class in vayesta.rpa.rirpa.NI_eval) NIError NIException nimgs (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) NIMomZero (class in vayesta.rpa.rirpa.momzero_NI) NITrRootMP (class in vayesta.rpa.rirpa.energy_NI) NITrRootMP_dRHF (class in vayesta.rpa.rirpa.energy_NI) nmo (vayesta.core.fragmentation.cas.CAS_Fragmentation property) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF property) (vayesta.core.fragmentation.fragmentation.Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation property) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation property) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF property) (vayesta.core.fragmentation.sao.SAO_Fragmentation property) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF property) (vayesta.core.fragmentation.site.Site_Fragmentation property) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF property) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF property) (vayesta.core.qemb.qemb.Embedding attribute) (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) (vayesta.solver.ccsd.UCCSD property) (vayesta.solver.cisd.UCISD property) no2() (in module vayesta.misc.molecules.molecules) nocc (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.ebwf.ebwf.EBWavefunction property) (vayesta.core.types.orbitals.GeneralOrbitals property) (vayesta.core.types.orbitals.SpatialOrbitals property) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.cisd.RCISD_WaveFunction property) (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.fci.RFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) (vayesta.core.types.wf.hf.RHF_WaveFunction property) (vayesta.core.types.wf.hf.UHF_WaveFunction property) (vayesta.core.types.wf.mp2.RMP2_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.RCCSD_WaveFunction property) (vayesta.core.types.wf.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.RCISD_WaveFunction property) (vayesta.core.types.wf.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.rdm.RRDM_WaveFunction property) (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.RFCI_WaveFunction property) (vayesta.core.types.wf.RHF_WaveFunction property) (vayesta.core.types.wf.RMP2_WaveFunction property) (vayesta.core.types.wf.RRDM_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.UFCI_WaveFunction property) (vayesta.core.types.wf.UHF_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) (vayesta.core.types.wf.WaveFunction property) (vayesta.core.types.wf.wf.WaveFunction property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) (vayesta.rpa.rpa.RPA property) (vayesta.rpa.ssrpa.ssRPA property) (vayesta.rpa.ssurpa.ssURPA property) (vayesta.solver.ccsd.UCCSD property) (vayesta.solver.cisd.UCISD property) nocc_ab (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) nocc_active (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) nocc_frozen (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) nocc_total (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property)

nocca (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.ebwf.ebwf.EBWavefunction property) (vayesta.core.types.orbitals.SpinOrbitals property) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.cisd.RCISD_WaveFunction property) (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.fci.RFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) (vayesta.core.types.wf.hf.RHF_WaveFunction property) (vayesta.core.types.wf.hf.UHF_WaveFunction property) (vayesta.core.types.wf.mp2.RMP2_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.RCCSD_WaveFunction property) (vayesta.core.types.wf.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.RCISD_WaveFunction property) (vayesta.core.types.wf.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.rdm.RRDM_WaveFunction property) (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.RFCI_WaveFunction property) (vayesta.core.types.wf.RHF_WaveFunction property) (vayesta.core.types.wf.RMP2_WaveFunction property) (vayesta.core.types.wf.RRDM_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.UFCI_WaveFunction property) (vayesta.core.types.wf.UHF_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) (vayesta.core.types.wf.WaveFunction property) (vayesta.core.types.wf.wf.WaveFunction property) noccb (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.ebwf.ebwf.EBWavefunction property) (vayesta.core.types.orbitals.SpinOrbitals property) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.cisd.RCISD_WaveFunction property) (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.fci.RFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) (vayesta.core.types.wf.hf.RHF_WaveFunction property) (vayesta.core.types.wf.hf.UHF_WaveFunction property) (vayesta.core.types.wf.mp2.RMP2_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.RCCSD_WaveFunction property) (vayesta.core.types.wf.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.RCISD_WaveFunction property) (vayesta.core.types.wf.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.rdm.RRDM_WaveFunction property) (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.RFCI_WaveFunction property) (vayesta.core.types.wf.RHF_WaveFunction property) (vayesta.core.types.wf.RMP2_WaveFunction property) (vayesta.core.types.wf.RRDM_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.UFCI_WaveFunction property) (vayesta.core.types.wf.UHF_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) (vayesta.core.types.wf.WaveFunction property) (vayesta.core.types.wf.wf.WaveFunction property) NoLogger (class in vayesta.core.vlog) norb (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.ebwf.ebwf.EBWavefunction property) (vayesta.core.types.orbitals.GeneralOrbitals property) (vayesta.core.types.orbitals.SpatialOrbitals property) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.cisd.RCISD_WaveFunction property) (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.fci.RFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) (vayesta.core.types.wf.hf.RHF_WaveFunction property) (vayesta.core.types.wf.hf.UHF_WaveFunction property) (vayesta.core.types.wf.mp2.RMP2_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.RCCSD_WaveFunction property) (vayesta.core.types.wf.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.RCISD_WaveFunction property) (vayesta.core.types.wf.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.rdm.RRDM_WaveFunction property) (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.RFCI_WaveFunction property) (vayesta.core.types.wf.RHF_WaveFunction property) (vayesta.core.types.wf.RMP2_WaveFunction property) (vayesta.core.types.wf.RRDM_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.UFCI_WaveFunction property) (vayesta.core.types.wf.UHF_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) (vayesta.core.types.wf.WaveFunction property) (vayesta.core.types.wf.wf.WaveFunction property) (vayesta.rpa.ssurpa.ssURPA property) (vayesta.solver.eb_fci.ebfci.REBFCI property) (vayesta.solver.eb_fci.ebfci.UEBFCI property) norb_active (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) norb_frozen (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) norb_total (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) norba (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.ebwf.ebwf.EBWavefunction property) (vayesta.core.types.orbitals.SpinOrbitals property) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.cisd.RCISD_WaveFunction property) (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.fci.RFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) (vayesta.core.types.wf.hf.RHF_WaveFunction property) (vayesta.core.types.wf.hf.UHF_WaveFunction property) (vayesta.core.types.wf.mp2.RMP2_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.RCCSD_WaveFunction property) (vayesta.core.types.wf.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.RCISD_WaveFunction property) (vayesta.core.types.wf.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.rdm.RRDM_WaveFunction property) (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.RFCI_WaveFunction property) (vayesta.core.types.wf.RHF_WaveFunction property) (vayesta.core.types.wf.RMP2_WaveFunction property) (vayesta.core.types.wf.RRDM_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.UFCI_WaveFunction property) (vayesta.core.types.wf.UHF_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) (vayesta.core.types.wf.WaveFunction property) (vayesta.core.types.wf.wf.WaveFunction property) norbb (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.ebwf.ebwf.EBWavefunction property) (vayesta.core.types.orbitals.SpinOrbitals property) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.cisd.RCISD_WaveFunction property) (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.fci.RFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) (vayesta.core.types.wf.hf.RHF_WaveFunction property) (vayesta.core.types.wf.hf.UHF_WaveFunction property) (vayesta.core.types.wf.mp2.RMP2_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.RCCSD_WaveFunction property) (vayesta.core.types.wf.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.RCISD_WaveFunction property) (vayesta.core.types.wf.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.rdm.RRDM_WaveFunction property) (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.RFCI_WaveFunction property) (vayesta.core.types.wf.RHF_WaveFunction property) (vayesta.core.types.wf.RMP2_WaveFunction property) (vayesta.core.types.wf.RRDM_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.UFCI_WaveFunction property) (vayesta.core.types.wf.UHF_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) (vayesta.core.types.wf.WaveFunction property) (vayesta.core.types.wf.wf.WaveFunction property) NotCalculatedError npgto_nr() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) npoints (vayesta.rpa.rirpa.energy_NI.NITrRootMP property) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF property) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF property) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone property) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC property) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag property) (vayesta.rpa.rirpa.momzero_NI.NIMomZero property) (vayesta.rpa.rirpa.NI_eval.NICheckInf property) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase property) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur property) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite property) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite property) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite property) nreduce() (vayesta.mpi.interface.MPI_Interface method) nspin (vayesta.core.types.orbitals.GeneralOrbitals property) (vayesta.core.types.orbitals.SpatialOrbitals property) (vayesta.core.types.orbitals.SpinOrbitals property) nstates (vayesta.solver.cisd.UCISD property) nuc_grad_method() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) NumericalIntegratorBase (class in vayesta.rpa.rirpa.NI_eval) NumericalIntegratorClenCur (class in vayesta.rpa.rirpa.NI_eval) NumericalIntegratorClenCurInfinite (class in vayesta.rpa.rirpa.NI_eval) NumericalIntegratorClenCurSemiInfinite (class in vayesta.rpa.rirpa.NI_eval) NumericalIntegratorGaussianSemiInfinite (class in vayesta.rpa.rirpa.NI_eval) nvir (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.ebwf.ebwf.EBWavefunction property) (vayesta.core.types.orbitals.GeneralOrbitals property) (vayesta.core.types.orbitals.SpatialOrbitals property) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.cisd.RCISD_WaveFunction property) (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.fci.RFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) (vayesta.core.types.wf.hf.RHF_WaveFunction property) (vayesta.core.types.wf.hf.UHF_WaveFunction property) (vayesta.core.types.wf.mp2.RMP2_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.RCCSD_WaveFunction property) (vayesta.core.types.wf.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.RCISD_WaveFunction property) (vayesta.core.types.wf.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.rdm.RRDM_WaveFunction property) (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.RFCI_WaveFunction property) (vayesta.core.types.wf.RHF_WaveFunction property) (vayesta.core.types.wf.RMP2_WaveFunction property) (vayesta.core.types.wf.RRDM_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.UFCI_WaveFunction property) (vayesta.core.types.wf.UHF_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) (vayesta.core.types.wf.WaveFunction property) (vayesta.core.types.wf.wf.WaveFunction property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) (vayesta.rpa.rpa.RPA property) (vayesta.rpa.ssrpa.ssRPA property) (vayesta.rpa.ssurpa.ssURPA property) nvir_ab (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) nvir_active (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) nvir_frozen (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) nvir_total (vayesta.core.types.cluster.Cluster property) (vayesta.core.types.cluster.ClusterRHF property) (vayesta.core.types.cluster.ClusterUHF property) nvira (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.ebwf.ebwf.EBWavefunction property) (vayesta.core.types.orbitals.SpinOrbitals property) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.cisd.RCISD_WaveFunction property) (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.fci.RFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) (vayesta.core.types.wf.hf.RHF_WaveFunction property) (vayesta.core.types.wf.hf.UHF_WaveFunction property) (vayesta.core.types.wf.mp2.RMP2_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.RCCSD_WaveFunction property) (vayesta.core.types.wf.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.RCISD_WaveFunction property) (vayesta.core.types.wf.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.rdm.RRDM_WaveFunction property) (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.RFCI_WaveFunction property) (vayesta.core.types.wf.RHF_WaveFunction property) (vayesta.core.types.wf.RMP2_WaveFunction property) (vayesta.core.types.wf.RRDM_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.UFCI_WaveFunction property) (vayesta.core.types.wf.UHF_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) (vayesta.core.types.wf.WaveFunction property) (vayesta.core.types.wf.wf.WaveFunction property) nvirb (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.ebwf.ebwf.EBWavefunction property) (vayesta.core.types.orbitals.SpinOrbitals property) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.cisd.RCISD_WaveFunction property) (vayesta.core.types.wf.cisd.UCISD_WaveFunction property) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.fci.RFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction property) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy property) (vayesta.core.types.wf.hf.RHF_WaveFunction property) (vayesta.core.types.wf.hf.UHF_WaveFunction property) (vayesta.core.types.wf.mp2.RMP2_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.RCCSD_WaveFunction property) (vayesta.core.types.wf.RCCSDTQ_WaveFunction property) (vayesta.core.types.wf.RCISD_WaveFunction property) (vayesta.core.types.wf.RCISDTQ_WaveFunction property) (vayesta.core.types.wf.rdm.RRDM_WaveFunction property) (vayesta.core.types.wf.rdm.URDM_WaveFunction property) (vayesta.core.types.wf.RFCI_WaveFunction property) (vayesta.core.types.wf.RHF_WaveFunction property) (vayesta.core.types.wf.RMP2_WaveFunction property) (vayesta.core.types.wf.RRDM_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSDTQ_WaveFunction property) (vayesta.core.types.wf.UCISD_WaveFunction property) (vayesta.core.types.wf.UCISDTQ_WaveFunction property) (vayesta.core.types.wf.UFCI_WaveFunction property) (vayesta.core.types.wf.UHF_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) (vayesta.core.types.wf.URDM_WaveFunction property) (vayesta.core.types.wf.WaveFunction property) (vayesta.core.types.wf.wf.WaveFunction property)

O

Object (class in vayesta.core.util) occ_proj_kernel (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) offset_2c_by_atom() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) offset_ao_by_atom() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) offset_nr_by_atom() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) old_sc_condition (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) omega (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) oneshot (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) only_master() (vayesta.mpi.interface.MPI_Interface method) opt (vayesta.core.foldscf.FoldedRHF property) (vayesta.core.foldscf.FoldedUHF property) (vayesta.lattmod.latt.LatticeRHF property) (vayesta.lattmod.latt.LatticeUHF property) opt_quadrature_diag() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) optimize_chempot() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method)

optimize_cpt() (vayesta.solver.callback.CallbackSolver method) (vayesta.solver.ccsd.RCCSD_Solver method) (vayesta.solver.ccsd.UCCSD_Solver method) (vayesta.solver.cisd.RCISD_Solver method) (vayesta.solver.cisd.UCISD_Solver method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver method) (vayesta.solver.dump.DumpSolver method) (vayesta.solver.ebcc.EB_REBCC_Solver method) (vayesta.solver.ebcc.EB_UEBCC_Solver method) (vayesta.solver.ebcc.REBCC_Solver method) (vayesta.solver.ebcc.UEBCC_Solver method) (vayesta.solver.ebfci.EB_EBFCI_Solver method) (vayesta.solver.ebfci.EB_UEBFCI_Solver method) (vayesta.solver.ext_ccsd.extRCCSD_Solver method) (vayesta.solver.ext_ccsd.extUCCSD_Solver method) (vayesta.solver.fci.FCI_Solver method) (vayesta.solver.fci.UFCI_Solver method) (vayesta.solver.mp2.RMP2_Solver method) (vayesta.solver.mp2.UMP2_Solver method) (vayesta.solver.solver.ClusterSolver method) (vayesta.solver.solver.UClusterSolver method) (vayesta.solver.tccsd.TRCCSD_Solver method) Options (class in vayesta.core.qemb.fragment) (class in vayesta.core.qemb.qemb) (class in vayesta.dmet.dmet) (class in vayesta.edmet.edmet) (class in vayesta.edmet.fragment) (class in vayesta.ewf.ewf) (class in vayesta.ewf.fragment) options (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) OptionsBase (class in vayesta.core.util) orbital_sign_convention() (in module vayesta.core.helper) Orbitals() (in module vayesta.core.types.orbitals) orthogonalize_mo() (in module vayesta.ewf.helper) OrthonormalityError output (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) ov (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) (vayesta.rpa.rpa.RPA property) (vayesta.rpa.ssrpa.ssRPA property) (vayesta.rpa.ssurpa.ssURPA property) ov_active (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) ov_active_ab (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) ov_active_tot (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) ov_mf (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) ov_tot (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA property) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA property) (vayesta.rpa.rirpa.RIURPA.ssRIURPA property) ova (vayesta.core.types.bosonic_orbitals.QuasiBosonOrbitals property) (vayesta.rpa.ssrpa.ssRPA property) (vayesta.rpa.ssurpa.ssURPA property) ovb (vayesta.core.types.bosonic_orbitals.QuasiBosonOrbitals property) (vayesta.rpa.ssrpa.ssRPA property) (vayesta.rpa.ssurpa.ssURPA property) overlap (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector property) ovlp (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space property)

P

pack() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.orbitals.GeneralOrbitals method) (vayesta.core.types.orbitals.SpatialOrbitals method) (vayesta.core.types.orbitals.SpinOrbitals method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.rdm.RRDM_WaveFunction method) (vayesta.core.types.wf.rdm.URDM_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.RRDM_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) (vayesta.core.types.wf.URDM_WaveFunction method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) pack_arrays() (in module vayesta.core.helper) pack_metadata() (in module vayesta.core.helper) pack_ovvv() (in module vayesta.core.ao2mo.helper) pack_vvvv() (in module vayesta.core.ao2mo.helper) parabola() (in module vayesta.tools.eos) parse_cmd_args() (in module vayesta.core.cmdargs) pbc_dimension (vayesta.core.qemb.qemb.Embedding property) (vayesta.core.qemb.uqemb.UEmbedding property) (vayesta.dmet.dmet.DMET property) (vayesta.dmet.udmet.UDMET property) (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) (vayesta.ewf.ewf.EWF property) (vayesta.ewf.uewf.UEWF property) pbc_eval_ao() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) pbc_eval_gto() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) pbc_intor() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) pbcndims (vayesta.core.symmetry.symmetry.Symmetry property) PCDIIS (class in vayesta.misc.pcdiis) PDMET() (in module vayesta.core.scmf) PDMET_RHF (class in vayesta.core.scmf.pdmet) pdmet_scmf() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) PDMET_UHF (class in vayesta.core.scmf.pdmet) perform_SDP_fit() (in module vayesta.dmet.sdp_sc) permutations_with_signs() (in module vayesta.core.util) perovskite() (in module vayesta.misc.solids.solids) perovskite_tetragonal() (in module vayesta.misc.solids.solids) phenyl() (in module vayesta.misc.molecules.molecules) plot3d() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) polaritonic_shift (vayesta.solver.hamiltonian.EB_RClusterHamiltonian property) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options attribute) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian property) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options attribute) pop() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) pop_analysis() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.udmet.UDMET method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) post_kernel() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method)

postscf_ao2mo() (in module vayesta.core.ao2mo.postscf_ao2mo) postscf_kao2gmo() (in module vayesta.core.ao2mo.postscf_ao2mo) postscf_kao2gmo_uhf() (in module vayesta.core.ao2mo.postscf_ao2mo) pre_kernel() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) precision (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) primitive_lattice_vectors() (vayesta.core.symmetry.symmetry.Symmetry method) print_clusters() (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) print_extra_info() (vayesta.solver.ccsd.RCCSD_Solver method) (vayesta.solver.ccsd.UCCSD_Solver method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver method) (vayesta.solver.ext_ccsd.extRCCSD_Solver method) (vayesta.solver.ext_ccsd.extUCCSD_Solver method) (vayesta.solver.tccsd.TRCCSD_Solver method) print_results() (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) proj_hamil_qba() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) project() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.cisd.RCISD_WaveFunction method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.RCISD_WaveFunction method) (vayesta.core.types.wf.rdm.RRDM_WaveFunction method) (vayesta.core.types.wf.rdm.URDM_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.RRDM_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UCISD_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) (vayesta.core.types.wf.URDM_WaveFunction method) project_c1() (in module vayesta.core.types.wf.project) project_c2() (in module vayesta.core.types.wf.project) project_ccsd_eris() (in module vayesta.core.ao2mo.helper) project_couplings() (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector method) project_eris (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) project_freqs() (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector method) project_init_guess (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) project_occ() (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) project_ref_orbitals() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) project_t2() (in module vayesta.solver.coupling) project_t2_rspin() (in module vayesta.solver.coupling) project_t2_uspin() (in module vayesta.solver.coupling) project_uc1() (in module vayesta.core.types.wf.project) project_uc2() (in module vayesta.core.types.wf.project) propanol() (in module vayesta.misc.molecules.molecules) propyl() (in module vayesta.misc.molecules.molecules) push_err_vec() (vayesta.misc.pcdiis.PCDIIS method) push_vec() (vayesta.misc.pcdiis.PCDIIS method) pwf (vayesta.core.qemb.fragment.Fragment.Results attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Results attribute) (vayesta.core.qemb.ufragment.UFragment.Results attribute) (vayesta.dmet.fragment.DMETFragment.Results attribute) (vayesta.dmet.ufragment.UDMETFragment.Results attribute) (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) (vayesta.ewf.ewf.EWF.Fragment.Results attribute) (vayesta.ewf.fragment.Fragment.Results attribute) (vayesta.ewf.uewf.UEWF.Fragment.Results attribute) (vayesta.ewf.ufragment.Fragment.Results attribute)

Q

qba_basis (vayesta.core.bosonic_bath.projected_interactions.BosonicHamiltonianProjector property) QCISD() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) QPEWDMET() (in module vayesta.core.scmf) QPEWDMET_RHF (class in vayesta.core.scmf.qpewdmet) qpewdmet_scmf() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method)

quad_moment() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) QuasiBosonOrbitals (class in vayesta.core.types.bosonic_orbitals)

R

R2_Bath() (in module vayesta.core.bath) R2_Bath_RHF (class in vayesta.core.bath.r2bath) r_ao_bos (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) r_bos (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) r_bos_ao (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) RCCSD_Solver (class in vayesta.solver.ccsd) RCCSD_Solver.Options (class in vayesta.solver.ccsd) RCCSD_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.ccsd) RCCSDTQ_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.ccsdtq) RCISD_Solver (class in vayesta.solver.cisd) RCISD_Solver.Options (class in vayesta.solver.cisd) RCISD_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.cisd) RCISDTQ_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.cisdtq) RClusterHamiltonian (class in vayesta.solver.hamiltonian) RClusterHamiltonian.Options (class in vayesta.solver.hamiltonian) rcut (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) rcut_by_shells() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) RDM_WaveFunction() (in module vayesta.core.types.wf) (in module vayesta.core.types.wf.rdm) RDMET (in module vayesta.dmet.dmet) readable (vayesta.mpi.rma.RMA_Dict property) REBCC_Solver (class in vayesta.solver.ebcc) REBCC_Solver.Options (class in vayesta.solver.ebcc) REBCC_WaveFunction (class in vayesta.core.types.ebwf.ebcc) REBFCI (class in vayesta.solver.eb_fci.ebfci) REBFCI.Options (class in vayesta.solver.eb_fci.ebfci) reciprocal_vectors() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) record_memory() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) recursive_block_svd() (in module vayesta.core.linalg) REDMET (in module vayesta.edmet.edmet) release() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) remote_init() (vayesta.mpi.rma.RMA_Dict.RMA_DictElement method) remove_se_degeneracy() (in module vayesta.core.qemb.self_energy) remove_soscf() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) removeFilter() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) reorder_aos() (in module vayesta.core.symmetry.tsymmetry) reorder_atoms() (in module vayesta.core.symmetry.tsymmetry) reorder_atoms2aos() (in module vayesta.core.symmetry.tsymmetry) replace() (vayesta.core.qemb.fragment.Fragment.Options method) (vayesta.core.qemb.fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Options method) (vayesta.core.qemb.qemb.Options method) (vayesta.core.qemb.ufragment.UFragment.Options method) (vayesta.core.qemb.uqemb.UEmbedding.Options method) (vayesta.core.util.OptionsBase method) (vayesta.dmet.dmet.DMET.Options method) (vayesta.dmet.dmet.Options method) (vayesta.dmet.fragment.DMETFragment.Options method) (vayesta.dmet.udmet.UDMET.Options method) (vayesta.dmet.ufragment.UDMETFragment.Options method) (vayesta.edmet.edmet.EDMET.Options method) (vayesta.edmet.edmet.Options method) (vayesta.edmet.fragment.EDMETFragment.Options method) (vayesta.edmet.fragment.Options method) (vayesta.edmet.uedmet.UEDMET.Options method) (vayesta.edmet.ufragment.UEDMETFragment.Options method) (vayesta.ewf.ewf.EWF.Fragment.Options method) (vayesta.ewf.ewf.EWF.Options method) (vayesta.ewf.ewf.Options method) (vayesta.ewf.fragment.Fragment.Options method) (vayesta.ewf.fragment.Options method) (vayesta.ewf.uewf.UEWF.Fragment.Options method) (vayesta.ewf.uewf.UEWF.Options method) (vayesta.ewf.ufragment.Fragment.Options method) (vayesta.solver.callback.CallbackSolver.Options method) (vayesta.solver.ccsd.RCCSD_Solver.Options method) (vayesta.solver.ccsd.UCCSD_Solver.Options method) (vayesta.solver.cisd.RCISD_Solver.Options method) (vayesta.solver.cisd.UCISD_Solver.Options method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options method) (vayesta.solver.dump.DumpSolver.Options method) (vayesta.solver.eb_fci.ebfci.REBFCI.Options method) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options method) (vayesta.solver.ebcc.EB_REBCC_Solver.Options method) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options method) (vayesta.solver.ebcc.REBCC_Solver.Options method) (vayesta.solver.ebcc.UEBCC_Solver.Options method) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options method) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options method) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options method) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options method) (vayesta.solver.fci.FCI_Solver.Options method) (vayesta.solver.fci.UFCI_Solver.Options method) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options method) (vayesta.solver.mp2.RMP2_Solver.Options method) (vayesta.solver.mp2.UMP2_Solver.Options method) (vayesta.solver.solver.ClusterSolver.Options method) (vayesta.solver.solver.UClusterSolver.Options method) (vayesta.solver.tccsd.TRCCSD_Solver.Options method) replace_attr() (in module vayesta.core.util) repr_size() (vayesta.core.types.cluster.ClusterRHF method) (vayesta.core.types.cluster.ClusterUHF method) require_complete_fragmentation() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) reset() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.udmet.UDMET method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) restore() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.cisd.RCISD_WaveFunction method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.RCISD_WaveFunction method) (vayesta.core.types.wf.rdm.RRDM_WaveFunction method) (vayesta.core.types.wf.rdm.URDM_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.RRDM_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UCISD_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) (vayesta.core.types.wf.URDM_WaveFunction method) (vayesta.misc.pcdiis.PCDIIS method)

restore_from_diis_() (vayesta.solver.ccsd.UCCSD method) results (vayesta.core.qemb.fragment.Fragment property) (vayesta.core.qemb.qemb.Embedding.Fragment property) (vayesta.core.qemb.ufragment.UFragment property) (vayesta.dmet.fragment.DMETFragment property) (vayesta.dmet.ufragment.UDMETFragment property) (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) (vayesta.ewf.ewf.EWF.Fragment property) (vayesta.ewf.fragment.Fragment property) (vayesta.ewf.uewf.UEWF.Fragment property) (vayesta.ewf.ufragment.Fragment property) REWF (in module vayesta.ewf.ewf) RFCI_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.fci) RHF_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.hf) ring() (in module vayesta.misc.molecules.molecules) RMA_Dict (class in vayesta.mpi.rma) RMA_Dict.RMA_DictElement (class in vayesta.mpi.rma) rma_get() (vayesta.mpi.rma.RMA_Dict.RMA_DictElement method) rma_lock() (vayesta.mpi.rma.RMA_Dict.RMA_DictElement method) rma_put() (vayesta.mpi.rma.RMA_Dict.RMA_DictElement method) rma_unlock() (vayesta.mpi.rma.RMA_Dict.RMA_DictElement method) RMP2_Solver (class in vayesta.solver.mp2) RMP2_Solver.Options (class in vayesta.solver.mp2) RMP2_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.mp2) rocksalt() (in module vayesta.misc.solids.solids) rotate() (vayesta.core.types.bosonic_orbitals.BosonicOrbitals method) (vayesta.core.types.bosonic_orbitals.QuasiBosonOrbitals method) (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.ebwf.ebwf.EBWavefunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.cisd.RCISD_WaveFunction method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction method) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction method) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.hf.RHF_WaveFunction method) (vayesta.core.types.wf.hf.UHF_WaveFunction method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.RCISD_WaveFunction method) (vayesta.core.types.wf.RCISDTQ_WaveFunction method) (vayesta.core.types.wf.rdm.RRDM_WaveFunction method) (vayesta.core.types.wf.rdm.URDM_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.RHF_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.RRDM_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.UCISD_WaveFunction method) (vayesta.core.types.wf.UCISDTQ_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) (vayesta.core.types.wf.UHF_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) (vayesta.core.types.wf.URDM_WaveFunction method) (vayesta.core.types.wf.WaveFunction method) (vayesta.core.types.wf.wf.WaveFunction method) rotate_angular_orbitals() (vayesta.core.symmetry.operation.SymmetryIdentity method) (vayesta.core.symmetry.operation.SymmetryInversion method) (vayesta.core.symmetry.operation.SymmetryOperation method) (vayesta.core.symmetry.operation.SymmetryReflection method) (vayesta.core.symmetry.operation.SymmetryRotation method) (vayesta.core.symmetry.operation.SymmetryTranslation method) rotate_ov() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction method) (vayesta.core.types.ebwf.ebwf.EBWavefunction method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction method) (vayesta.core.types.wf.ccsdtq.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.ccsdtq.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.cisd.RCISD_WaveFunction method) (vayesta.core.types.wf.cisd.UCISD_WaveFunction method) (vayesta.core.types.wf.cisdtq.RCISDTQ_WaveFunction method) (vayesta.core.types.wf.cisdtq.UCISDTQ_WaveFunction method) (vayesta.core.types.wf.fci.RFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction method) (vayesta.core.types.wf.fci.UFCI_WaveFunction_w_dummy method) (vayesta.core.types.wf.hf.RHF_WaveFunction method) (vayesta.core.types.wf.hf.UHF_WaveFunction method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction method) (vayesta.core.types.wf.RCCSD_WaveFunction method) (vayesta.core.types.wf.RCCSDTQ_WaveFunction method) (vayesta.core.types.wf.RCISD_WaveFunction method) (vayesta.core.types.wf.RCISDTQ_WaveFunction method) (vayesta.core.types.wf.rdm.RRDM_WaveFunction method) (vayesta.core.types.wf.rdm.URDM_WaveFunction method) (vayesta.core.types.wf.RFCI_WaveFunction method) (vayesta.core.types.wf.RHF_WaveFunction method) (vayesta.core.types.wf.RMP2_WaveFunction method) (vayesta.core.types.wf.RRDM_WaveFunction method) (vayesta.core.types.wf.UCCSD_WaveFunction method) (vayesta.core.types.wf.UCCSDTQ_WaveFunction method) (vayesta.core.types.wf.UCISD_WaveFunction method) (vayesta.core.types.wf.UCISDTQ_WaveFunction method) (vayesta.core.types.wf.UFCI_WaveFunction method) (vayesta.core.types.wf.UHF_WaveFunction method) (vayesta.core.types.wf.UMP2_WaveFunction method) (vayesta.core.types.wf.URDM_WaveFunction method) (vayesta.core.types.wf.WaveFunction method) (vayesta.core.types.wf.wf.WaveFunction method) rotational_symmetry() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) RPA (class in vayesta.rpa.rpa) RPA_Bath() (in module vayesta.core.bath) RPA_BNO_Bath (class in vayesta.core.bath.rpa) RPA_Boson_Target_Space (class in vayesta.core.bosonic_bath.qba_rpa) RPA_QBA_Bath (class in vayesta.core.bosonic_bath.qba_rpa) RRDM_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.rdm) rs_density_fit() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) run() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) run_diis() (vayesta.solver.ccsd.UCCSD method) run_ep_hubbard() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) run_exact_full_ac() (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) run_hub_test() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow)

S

SAO_Fragmentation (class in vayesta.core.fragmentation.sao) SAO_Fragmentation() (in module vayesta.core.fragmentation) sao_fragmentation() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) SAO_Fragmentation_UHF (class in vayesta.core.fragmentation.sao) sap_basis (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) save_state() (vayesta.misc.cubefile.CubeFile method) sc_mode (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) (vayesta.solver.ccsd.RCCSD_Solver.Options attribute) (vayesta.solver.ccsd.UCCSD_Solver.Options attribute) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute) scf() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.mpi.interface.MPI_Interface method) scf_with_mpi() (in module vayesta.mpi.scf) SCMF (class in vayesta.core.scmf.scmf) screening (vayesta.core.qemb.fragment.Fragment.Options attribute) (vayesta.core.qemb.fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Options attribute) (vayesta.core.qemb.qemb.Options attribute) (vayesta.core.qemb.ufragment.UFragment.Options attribute) (vayesta.core.qemb.uqemb.UEmbedding.Options attribute) (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.fragment.DMETFragment.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.dmet.ufragment.UDMETFragment.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options attribute) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options attribute) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options attribute) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options attribute) search_ao_label() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) search_ao_nr() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) search_ao_r() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) search_labels() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) search_shell_id() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) secondary_fragments() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) set() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) set_cas() (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) set_common_orig() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_common_orig_() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_common_origin() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_common_origin_() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_coupled_fragments() (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver method) set_f12_zeta() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_frozen() (vayesta.solver.ccsd.UCCSD method) set_geom_() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_hcore() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) set_name() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) set_nuc_mod() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_nuc_mod_() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_ovlp() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) set_polaritonic_shift() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) set_range_coulomb() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_range_coulomb_() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_rinv_orig() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_rinv_orig_() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_rinv_origin() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_rinv_origin_() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_rinv_zeta() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_rinv_zeta_() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) set_translations() (vayesta.core.symmetry.group.SymmetryGroup method) set_up_fermionic_bath() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) set_up_fragments() (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) set_up_W_crpa() (in module vayesta.core.screening.screening_crpa) set_veff() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) setattr_recursive() (in module vayesta.core.util) setFormatter() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) setLevel() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) setStream() (vayesta.core.vlog.VFileHandler method) (vayesta.core.vlog.VStreamHandler method) sfx2c1e() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) shape (vayesta.mpi.interface.NdArrayMetadata attribute) Site_Fragmentation (class in vayesta.core.fragmentation.site) Site_Fragmentation() (in module vayesta.core.fragmentation) site_fragmentation() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) Site_Fragmentation_UHF (class in vayesta.core.fragmentation.site) size (vayesta.mpi.rma.RMA_Dict.RMA_DictElement property) slices_for() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) slices_for_cre() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) slices_for_des() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) slices_for_occ_reduction() (in module vayesta.solver.eb_fci.ebfci_slow) (in module vayesta.solver.eb_fci.uebfci_slow) solve_lambda (vayesta.solver.ccsd.RCCSD_Solver.Options attribute) (vayesta.solver.ccsd.UCCSD_Solver.Options attribute) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options attribute) (vayesta.solver.ebcc.EB_REBCC_Solver.Options attribute) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options attribute) (vayesta.solver.ebcc.REBCC_Solver.Options attribute) (vayesta.solver.ebcc.UEBCC_Solver.Options attribute) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options attribute) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options attribute) (vayesta.solver.tccsd.TRCCSD_Solver.Options attribute) solve_lambda() (vayesta.solver.ccsd.UCCSD method) solver (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.solver.eb_fci.ebfci.REBFCI attribute) (vayesta.solver.eb_fci.ebfci.UEBFCI attribute)

solver_options (vayesta.core.qemb.fragment.Fragment.Options attribute) (vayesta.core.qemb.fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Options attribute) (vayesta.core.qemb.qemb.Options attribute) (vayesta.core.qemb.ufragment.UFragment.Options attribute) (vayesta.core.qemb.uqemb.UEmbedding.Options attribute) (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.fragment.DMETFragment.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.dmet.ufragment.UDMETFragment.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) solver_spin (vayesta.solver.fci.FCI_Solver.Options attribute) (vayesta.solver.fci.UFCI_Solver.Options attribute) SpatialOrbitals (class in vayesta.core.types.orbitals) sph2spinor_coeff() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) sph_labels() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) spheric_labels() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) spin (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) spin_restricted (vayesta.core.bath.bath.Bath property) (vayesta.core.bath.bno.BNO_Bath property) (vayesta.core.bath.bno.BNO_Bath_UHF property) (vayesta.core.bath.bno.MP2_BNO_Bath property) (vayesta.core.bath.bno.UMP2_BNO_Bath property) (vayesta.core.bath.dmet.DMET_Bath_RHF property) (vayesta.core.bath.dmet.DMET_Bath_UHF property) (vayesta.core.bath.ewdmet.EwDMET_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_UHF property) (vayesta.core.bath.r2bath.R2_Bath_RHF property) (vayesta.core.bath.rpa.RPA_BNO_Bath property) (vayesta.core.bosonic_bath.bbath.Bosonic_Bath property) (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space property) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath property) spin_square() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) spin_unrestricted (vayesta.core.bath.bath.Bath property) (vayesta.core.bath.bno.BNO_Bath property) (vayesta.core.bath.bno.BNO_Bath_UHF property) (vayesta.core.bath.bno.MP2_BNO_Bath property) (vayesta.core.bath.bno.UMP2_BNO_Bath property) (vayesta.core.bath.dmet.DMET_Bath_RHF property) (vayesta.core.bath.dmet.DMET_Bath_UHF property) (vayesta.core.bath.ewdmet.EwDMET_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_UHF property) (vayesta.core.bath.r2bath.R2_Bath_RHF property) (vayesta.core.bath.rpa.RPA_BNO_Bath property) (vayesta.core.bosonic_bath.bbath.Bosonic_Bath property) (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space property) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath property) spin_z() (in module vayesta.misc.corrfunc) spin_z_unrestricted() (in module vayesta.misc.corrfunc) spinor_labels() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) SpinOrbitals (class in vayesta.core.types.orbitals) spinspin_z() (in module vayesta.misc.corrfunc) spinspin_z_mf() (in module vayesta.misc.corrfunc) spinspin_z_mf_unrestricted() (in module vayesta.misc.corrfunc) spinspin_z_unrestricted() (in module vayesta.misc.corrfunc) spinsym (vayesta.core.bath.bath.Bath property) (vayesta.core.bath.bno.BNO_Bath property) (vayesta.core.bath.bno.BNO_Bath_UHF property) (vayesta.core.bath.bno.MP2_BNO_Bath property) (vayesta.core.bath.bno.UMP2_BNO_Bath property) (vayesta.core.bath.dmet.DMET_Bath_RHF property) (vayesta.core.bath.dmet.DMET_Bath_UHF property) (vayesta.core.bath.ewdmet.EwDMET_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_RHF property) (vayesta.core.bath.full.Full_Bath_UHF property) (vayesta.core.bath.r2bath.R2_Bath_RHF property) (vayesta.core.bath.rpa.RPA_BNO_Bath property) (vayesta.core.bosonic_bath.bbath.Bosonic_Bath property) (vayesta.core.bosonic_bath.qba_rpa.RPA_Boson_Target_Space property) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath property) (vayesta.core.qemb.qemb.Embedding attribute) (vayesta.core.qemb.uqemb.UEmbedding attribute) (vayesta.core.types.cluster.ClusterRHF attribute) (vayesta.core.types.cluster.ClusterUHF attribute) (vayesta.dmet.dmet.DMET attribute) (vayesta.dmet.udmet.UDMET attribute) (vayesta.edmet.edmet.EDMET attribute) (vayesta.edmet.uedmet.UEDMET attribute) (vayesta.ewf.ewf.EWF attribute) (vayesta.ewf.uewf.UEWF attribute) split_into_blocks() (in module vayesta.core.util) split_ov_spin_components() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) ssRIdRRPA (class in vayesta.rpa.rirpa.RIdRRPA) ssRIRPA() (in module vayesta.rpa.rirpa) ssRIRRPA (class in vayesta.rpa.rirpa.RIRPA) ssRIURPA (class in vayesta.rpa.rirpa.RIURPA) ssRPA (class in vayesta.rpa.ssrpa) ssRPA() (in module vayesta.rpa) ssRRPA (in module vayesta.rpa.ssrpa) ssURPA (class in vayesta.rpa.ssurpa) stability() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) stdout (vayesta.core.foldscf.FoldedRHF attribute) (vayesta.core.foldscf.FoldedUHF attribute) (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) (vayesta.lattmod.latt.LatticeRHF attribute) (vayesta.lattmod.latt.LatticeUHF attribute) (vayesta.solver.ccsd.UCCSD attribute) (vayesta.solver.cisd.UCISD attribute) store_as_ccsd (vayesta.solver.ebcc.EB_REBCC_Solver.Options attribute) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options attribute) (vayesta.solver.ebcc.REBCC_Solver.Options attribute) (vayesta.solver.ebcc.UEBCC_Solver.Options attribute) store_cluster_rpa() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) store_eris (vayesta.core.qemb.fragment.Fragment.Options attribute) (vayesta.core.qemb.fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Options attribute) (vayesta.core.qemb.qemb.Options attribute) (vayesta.core.qemb.ufragment.UFragment.Options attribute) (vayesta.core.qemb.uqemb.UEmbedding.Options attribute) (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.fragment.DMETFragment.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.dmet.ufragment.UDMETFragment.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) store_wf_type (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) sym_factor (vayesta.core.qemb.fragment.Fragment.Options attribute) (vayesta.core.qemb.fragment.Options attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Options attribute) (vayesta.core.qemb.ufragment.UFragment.Options attribute) (vayesta.dmet.fragment.DMETFragment.Options attribute) (vayesta.dmet.ufragment.UDMETFragment.Options attribute) (vayesta.edmet.fragment.EDMETFragment.Options attribute) (vayesta.edmet.fragment.Options attribute) (vayesta.edmet.ufragment.UEDMETFragment.Options attribute) (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) symmetric_orth() (vayesta.core.fragmentation.cas.CAS_Fragmentation method) (vayesta.core.fragmentation.cas.CAS_Fragmentation_UHF method) (vayesta.core.fragmentation.fragmentation.Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation method) (vayesta.core.fragmentation.iao.IAO_Fragmentation_UHF method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation method) (vayesta.core.fragmentation.iaopao.IAOPAO_Fragmentation_UHF method) (vayesta.core.fragmentation.sao.SAO_Fragmentation method) (vayesta.core.fragmentation.sao.SAO_Fragmentation_UHF method) (vayesta.core.fragmentation.site.Site_Fragmentation method) (vayesta.core.fragmentation.site.Site_Fragmentation_UHF method) (vayesta.core.fragmentation.ufragmentation.Fragmentation_UHF method) symmetrize_c2() (in module vayesta.core.types.wf.project) symmetrize_mesh() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) symmetrize_uc2() (in module vayesta.core.types.wf.project) Symmetry (class in vayesta.core.symmetry.symmetry) symmetry (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) symmetry_factor (vayesta.core.qemb.fragment.Fragment property) (vayesta.core.qemb.qemb.Embedding.Fragment property) (vayesta.core.qemb.ufragment.UFragment property) (vayesta.dmet.fragment.DMETFragment property) (vayesta.dmet.ufragment.UDMETFragment property) (vayesta.edmet.fragment.EDMETFragment property) (vayesta.edmet.ufragment.UEDMETFragment property) (vayesta.ewf.ewf.EWF.Fragment property) (vayesta.ewf.fragment.Fragment property) (vayesta.ewf.uewf.UEWF.Fragment property) (vayesta.ewf.ufragment.Fragment property) symmetry_mf_tol (vayesta.core.qemb.qemb.Embedding.Options attribute) (vayesta.core.qemb.qemb.Options attribute) (vayesta.core.qemb.uqemb.UEmbedding.Options attribute) (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) symmetry_subgroup (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) symmetry_tol (vayesta.core.qemb.qemb.Embedding.Options attribute) (vayesta.core.qemb.qemb.Options attribute) (vayesta.core.qemb.uqemb.UEmbedding.Options attribute) (vayesta.dmet.dmet.DMET.Options attribute) (vayesta.dmet.dmet.Options attribute) (vayesta.dmet.udmet.UDMET.Options attribute) (vayesta.edmet.edmet.EDMET.Options attribute) (vayesta.edmet.edmet.Options attribute) (vayesta.edmet.uedmet.UEDMET.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) SymmetryGroup (class in vayesta.core.symmetry.group) SymmetryIdentity (class in vayesta.core.symmetry.operation) SymmetryInversion (class in vayesta.core.symmetry.operation) SymmetryOperation (class in vayesta.core.symmetry.operation) SymmetryReflection (class in vayesta.core.symmetry.operation) SymmetryRotation (class in vayesta.core.symmetry.operation) SymmetryTranslation (class in vayesta.core.symmetry.operation) synchronize() (vayesta.mpi.rma.RMA_Dict method)

T

t1 (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) t1_diagnostic() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) t1_rhf() (in module vayesta.core.types.wf.t_to_c) t1_uhf() (in module vayesta.core.types.wf.t_to_c) t1a (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) t1b (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) t2 (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction property) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) t2_residual_rhf_t3v() (in module vayesta.solver.ccsdtq) t2_residual_uhf_t3v() (in module vayesta.solver.ccsdtq) t2_rhf() (in module vayesta.core.types.wf.t_to_c) t2_uhf() (in module vayesta.core.types.wf.t_to_c) t2aa (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) t2ab (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) t2ba (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) t2bb (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction property) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction property) (vayesta.core.types.wf.mp2.UMP2_WaveFunction property) (vayesta.core.types.wf.UCCSD_WaveFunction property) (vayesta.core.types.wf.UMP2_WaveFunction property) t3_rhf() (in module vayesta.core.types.wf.t_to_c) t3_uhf() (in module vayesta.core.types.wf.t_to_c) t4_rhf() (in module vayesta.core.types.wf.t_to_c) t4_uhf() (in module vayesta.core.types.wf.t_to_c) t_as_lambda (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.ewf.EWF.Options attribute) (vayesta.ewf.ewf.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) t_diagnostic() (vayesta.solver.ccsd.RCCSD_Solver method) (vayesta.solver.ccsd.UCCSD_Solver method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver method) (vayesta.solver.ext_ccsd.extRCCSD_Solver method) (vayesta.solver.ext_ccsd.extUCCSD_Solver method) (vayesta.solver.tccsd.TRCCSD_Solver method) t_residual_rhf() (in module vayesta.solver.ccsdtq) t_residual_uhf() (in module vayesta.solver.ccsdtq) tailor_all_fragments() (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) tailor_with_fragments() (in module vayesta.solver.coupling) target_space_projector() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) tcc_fci_opts (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) terminator (vayesta.core.vlog.VFileHandler attribute) (vayesta.core.vlog.VStreamHandler attribute) test_diag_derivs() (vayesta.rpa.rirpa.energy_NI.NITrRootMP method) (vayesta.rpa.rirpa.energy_NI.NITrRootMP_dRHF method) (vayesta.rpa.rirpa.momzero_NI.BaseMomzeroOffset method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductD method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductHigherOrder_dRHF method) (vayesta.rpa.rirpa.momzero_NI.MomzeroDeductNone method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcCC method) (vayesta.rpa.rirpa.momzero_NI.MomzeroOffsetCalcGaussLag method) (vayesta.rpa.rirpa.momzero_NI.NIMomZero method) (vayesta.rpa.rirpa.NI_eval.NICheckInf method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorBase method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCur method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorClenCurSemiInfinite method) (vayesta.rpa.rirpa.NI_eval.NumericalIntegratorGaussianSemiInfinite method) test_eta0_error() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) test_extcorr (vayesta.ewf.ewf.EWF.Fragment.Flags attribute) (vayesta.ewf.fragment.Fragment.Flags attribute) (vayesta.ewf.uewf.UEWF.Fragment.Flags attribute) (vayesta.ewf.ufragment.Fragment.Flags attribute) test_spectral_rep() (vayesta.rpa.rirpa.RIdRRPA.ssRIdRRPA method) (vayesta.rpa.rirpa.RIRPA.ssRIRRPA method) (vayesta.rpa.rirpa.RIURPA.ssRIURPA method) test_total_rpa_energy() (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) threads (vayesta.solver.fci.FCI_Solver.Options attribute) (vayesta.solver.fci.UFCI_Solver.Options attribute)

time_reversal_map() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) time_string() (in module vayesta.core.util) timer() (in module vayesta.core.util) tmap() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) to_bohr() (in module vayesta.core.symmetry.tsymmetry) to_fcivec() (vayesta.solver.cisd.UCISD method) to_general_orbitals() (vayesta.core.types.orbitals.GeneralOrbitals method) (vayesta.core.types.orbitals.SpatialOrbitals method) (vayesta.core.types.orbitals.SpinOrbitals method) to_ghf() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) to_gks() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) to_gpu() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.misc.pcdiis.PCDIIS method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) to_ks() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) to_kscf() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) to_mol() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) to_pyscf_mf() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) to_rhf() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) to_rks() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) to_spin_orbitals() (vayesta.core.types.orbitals.GeneralOrbitals method) (vayesta.core.types.orbitals.SpatialOrbitals method) to_uhf() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) to_uks() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) to_uncontracted_cartesian_basis() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) tot_electrons() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) trans_rdm1() (vayesta.solver.cisd.UCISD method) transform_amplitude() (in module vayesta.solver.coupling) transform_c1() (in module vayesta.core.types.wf.project) transform_c2() (in module vayesta.core.types.wf.project) transform_mp2_eris() (in module vayesta.core.bath.helper) transform_uc1() (in module vayesta.core.types.wf.project) transform_uc2() (in module vayesta.core.types.wf.project) translation_vectors_for_kmesh() (in module vayesta.core.foldscf) TRCCSD_Solver (class in vayesta.solver.tccsd) TRCCSD_Solver.Options (class in vayesta.solver.tccsd) tril_indices_ndim() (in module vayesta.core.util) trimmed_name() (vayesta.core.qemb.fragment.Fragment method) (vayesta.core.qemb.qemb.Embedding.Fragment method) (vayesta.core.qemb.ufragment.UFragment method) (vayesta.dmet.fragment.DMETFragment method) (vayesta.dmet.ufragment.UDMETFragment method) (vayesta.edmet.fragment.EDMETFragment method) (vayesta.edmet.ufragment.UEDMETFragment method) (vayesta.ewf.ewf.EWF.Fragment method) (vayesta.ewf.fragment.Fragment method) (vayesta.ewf.uewf.UEWF.Fragment method) (vayesta.ewf.ufragment.Fragment method) truncate_bno() (vayesta.core.bath.bno.BNO_Bath method) (vayesta.core.bath.bno.BNO_Bath_UHF method) (vayesta.core.bath.bno.MP2_BNO_Bath method) (vayesta.core.bath.bno.UMP2_BNO_Bath method) (vayesta.core.bath.rpa.RPA_BNO_Bath method) truncate_bosons() (vayesta.core.bosonic_bath.bbath.Bosonic_Bath method) (vayesta.core.bosonic_bath.qba_rpa.RPA_QBA_Bath method) tsymmetric_atoms() (in module vayesta.core.symmetry.tsymmetry)

U

UCCSD (class in vayesta.solver.ccsd) UCCSD_Solver (class in vayesta.solver.ccsd) UCCSD_Solver.Options (class in vayesta.solver.ccsd) uccsd_t() (vayesta.solver.ccsd.UCCSD method) UCCSD_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.ccsd) UCCSDTQ_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.ccsdtq) UCISD (class in vayesta.solver.cisd) UCISD_Solver (class in vayesta.solver.cisd) UCISD_Solver.Options (class in vayesta.solver.cisd) UCISD_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.cisd) UCISDTQ_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.cisdtq) UClusterHamiltonian (class in vayesta.solver.hamiltonian) UClusterHamiltonian.Options (class in vayesta.solver.hamiltonian) UClusterSolver (class in vayesta.solver.solver) UClusterSolver.Options (class in vayesta.solver.solver) UDMET (class in vayesta.dmet.udmet) UDMET.Options (class in vayesta.dmet.udmet) UDMETFragment (class in vayesta.dmet.ufragment) UDMETFragment.Flags (class in vayesta.dmet.ufragment) UDMETFragment.Options (class in vayesta.dmet.ufragment) UDMETFragment.Results (class in vayesta.dmet.ufragment) UEBCC_Solver (class in vayesta.solver.ebcc) UEBCC_Solver.Options (class in vayesta.solver.ebcc) UEBCC_WaveFunction (class in vayesta.core.types.ebwf.ebcc) UEBFCI (class in vayesta.solver.eb_fci.ebfci) UEBFCI.Options (class in vayesta.solver.eb_fci.ebfci) UEDMET (class in vayesta.edmet.uedmet) UEDMET.Options (class in vayesta.edmet.uedmet) UEDMETFragment (class in vayesta.edmet.ufragment) UEDMETFragment.Flags (class in vayesta.edmet.ufragment) UEDMETFragment.Options (class in vayesta.edmet.ufragment) UEDMETFragment.Results (class in vayesta.edmet.ufragment) UEmbedding (class in vayesta.core.qemb.uqemb) UEmbedding.Options (class in vayesta.core.qemb.uqemb) UEWF (class in vayesta.ewf.uewf) UEWF.Fragment (class in vayesta.ewf.uewf) UEWF.Fragment.Flags (class in vayesta.ewf.uewf) UEWF.Fragment.Options (class in vayesta.ewf.uewf) UEWF.Fragment.Results (class in vayesta.ewf.uewf) UEWF.Options (class in vayesta.ewf.uewf) UFCI_Solver (class in vayesta.solver.fci) UFCI_Solver.Options (class in vayesta.solver.fci) UFCI_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.fci) UFCI_WaveFunction_w_dummy (class in vayesta.core.types.wf.fci) UFragment (class in vayesta.core.qemb.ufragment) UFragment.Flags (class in vayesta.core.qemb.ufragment) UFragment.Options (class in vayesta.core.qemb.ufragment) UFragment.Results (class in vayesta.core.qemb.ufragment) UHF_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.hf) UMP2_BNO_Bath (class in vayesta.core.bath.bno) UMP2_Solver (class in vayesta.solver.mp2) UMP2_Solver.Options (class in vayesta.solver.mp2) UMP2_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.mp2) unit (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) unit_vector() (in module vayesta.core.symmetry.symmetry) unpack() (vayesta.core.types.ebwf.ebcc.REBCC_WaveFunction class method) (vayesta.core.types.ebwf.ebcc.UEBCC_WaveFunction class method) (vayesta.core.types.orbitals.GeneralOrbitals class method) (vayesta.core.types.orbitals.SpatialOrbitals class method) (vayesta.core.types.orbitals.SpinOrbitals class method) (vayesta.core.types.wf.ccsd.RCCSD_WaveFunction class method) (vayesta.core.types.wf.ccsd.UCCSD_WaveFunction class method) (vayesta.core.types.wf.mp2.RMP2_WaveFunction class method) (vayesta.core.types.wf.mp2.UMP2_WaveFunction class method) (vayesta.core.types.wf.RCCSD_WaveFunction class method) (vayesta.core.types.wf.rdm.RRDM_WaveFunction class method) (vayesta.core.types.wf.rdm.URDM_WaveFunction class method) (vayesta.core.types.wf.RMP2_WaveFunction class method) (vayesta.core.types.wf.RRDM_WaveFunction class method) (vayesta.core.types.wf.UCCSD_WaveFunction class method) (vayesta.core.types.wf.UMP2_WaveFunction class method) (vayesta.core.types.wf.URDM_WaveFunction class method) (vayesta.lattmod.latt.Hubbard class method) (vayesta.lattmod.latt.Hubbard1D class method) (vayesta.lattmod.latt.Hubbard2D class method) (vayesta.lattmod.latt.LatticeMole class method) unpack_() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) unpack_arrays() (in module vayesta.core.helper) unpack_metadata() (in module vayesta.core.helper) unshifted_couplings (vayesta.solver.hamiltonian.EB_RClusterHamiltonian property) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian property) Update (class in vayesta.dmet.updates) update() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.core.qemb.fragment.Fragment.Options method) (vayesta.core.qemb.fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Options method) (vayesta.core.qemb.qemb.Options method) (vayesta.core.qemb.ufragment.UFragment.Options method) (vayesta.core.qemb.uqemb.UEmbedding.Options method) (vayesta.core.util.OptionsBase method) (vayesta.dmet.dmet.DMET.Options method) (vayesta.dmet.dmet.Options method) (vayesta.dmet.fragment.DMETFragment.Options method) (vayesta.dmet.udmet.UDMET.Options method) (vayesta.dmet.ufragment.UDMETFragment.Options method) (vayesta.dmet.updates.DIISUpdate method) (vayesta.dmet.updates.MixUpdate method) (vayesta.edmet.edmet.EDMET.Options method) (vayesta.edmet.edmet.Options method) (vayesta.edmet.fragment.EDMETFragment.Options method) (vayesta.edmet.fragment.Options method) (vayesta.edmet.uedmet.UEDMET.Options method) (vayesta.edmet.ufragment.UEDMETFragment.Options method) (vayesta.ewf.ewf.EWF.Fragment.Options method) (vayesta.ewf.ewf.EWF.Options method) (vayesta.ewf.ewf.Options method) (vayesta.ewf.fragment.Fragment.Options method) (vayesta.ewf.fragment.Options method) (vayesta.ewf.uewf.UEWF.Fragment.Options method) (vayesta.ewf.uewf.UEWF.Options method) (vayesta.ewf.ufragment.Fragment.Options method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.misc.pcdiis.PCDIIS method) (vayesta.solver.callback.CallbackSolver.Options method) (vayesta.solver.ccsd.RCCSD_Solver.Options method) (vayesta.solver.ccsd.UCCSD_Solver.Options method) (vayesta.solver.cisd.RCISD_Solver.Options method) (vayesta.solver.cisd.UCISD_Solver.Options method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options method) (vayesta.solver.dump.DumpSolver.Options method) (vayesta.solver.eb_fci.ebfci.REBFCI.Options method) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options method) (vayesta.solver.ebcc.EB_REBCC_Solver.Options method) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options method) (vayesta.solver.ebcc.REBCC_Solver.Options method) (vayesta.solver.ebcc.UEBCC_Solver.Options method) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options method) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options method) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options method) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options method) (vayesta.solver.fci.FCI_Solver.Options method) (vayesta.solver.fci.UFCI_Solver.Options method) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options method) (vayesta.solver.mp2.RMP2_Solver.Options method) (vayesta.solver.mp2.UMP2_Solver.Options method) (vayesta.solver.solver.ClusterSolver.Options method) (vayesta.solver.solver.UClusterSolver.Options method) (vayesta.solver.tccsd.TRCCSD_Solver.Options method)

update_() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) update_amps() (vayesta.solver.ccsd.UCCSD method) update_from_chk() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) update_from_chk_() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) update_mf() (in module vayesta.dmet.pdmet) (in module vayesta.misc.brueckner) (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method) update_mo_coeff() (in module vayesta.misc.brueckner) (vayesta.core.scmf.brueckner.Brueckner_RHF method) (vayesta.core.scmf.brueckner.Brueckner_UHF method) (vayesta.core.scmf.pdmet.PDMET_RHF method) (vayesta.core.scmf.pdmet.PDMET_UHF method) (vayesta.core.scmf.qpewdmet.QPEWDMET_RHF method) (vayesta.core.scmf.scmf.SCMF method) update_vcorr() (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) URDM_WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.rdm) use_ref_orbitals() (vayesta.core.bath.dmet.DMET_Bath_RHF method) (vayesta.core.bath.dmet.DMET_Bath_UHF method) usesTime() (vayesta.core.vlog.VFormatter method)

V

v0 (vayesta.tools.eos.FitResult attribute) v_ext (vayesta.solver.callback.CallbackSolver property) (vayesta.solver.ccsd.RCCSD_Solver property) (vayesta.solver.ccsd.UCCSD_Solver property) (vayesta.solver.cisd.RCISD_Solver property) (vayesta.solver.cisd.UCISD_Solver property) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver property) (vayesta.solver.dump.DumpSolver property) (vayesta.solver.ebcc.EB_REBCC_Solver property) (vayesta.solver.ebcc.EB_UEBCC_Solver property) (vayesta.solver.ebcc.REBCC_Solver property) (vayesta.solver.ebcc.UEBCC_Solver property) (vayesta.solver.ebfci.EB_EBFCI_Solver property) (vayesta.solver.ebfci.EB_UEBFCI_Solver property) (vayesta.solver.ext_ccsd.extRCCSD_Solver property) (vayesta.solver.ext_ccsd.extUCCSD_Solver property) (vayesta.solver.fci.FCI_Solver property) (vayesta.solver.fci.UFCI_Solver property) (vayesta.solver.mp2.RMP2_Solver property) (vayesta.solver.mp2.UMP2_Solver property) (vayesta.solver.solver.ClusterSolver property) (vayesta.solver.solver.UClusterSolver property) (vayesta.solver.tccsd.TRCCSD_Solver property) values() (vayesta.core.qemb.fragment.Fragment.Options method) (vayesta.core.qemb.fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Fragment.Options method) (vayesta.core.qemb.qemb.Embedding.Options method) (vayesta.core.qemb.qemb.Options method) (vayesta.core.qemb.ufragment.UFragment.Options method) (vayesta.core.qemb.uqemb.UEmbedding.Options method) (vayesta.core.util.OptionsBase method) (vayesta.dmet.dmet.DMET.Options method) (vayesta.dmet.dmet.Options method) (vayesta.dmet.fragment.DMETFragment.Options method) (vayesta.dmet.udmet.UDMET.Options method) (vayesta.dmet.ufragment.UDMETFragment.Options method) (vayesta.edmet.edmet.EDMET.Options method) (vayesta.edmet.edmet.Options method) (vayesta.edmet.fragment.EDMETFragment.Options method) (vayesta.edmet.fragment.Options method) (vayesta.edmet.uedmet.UEDMET.Options method) (vayesta.edmet.ufragment.UEDMETFragment.Options method) (vayesta.ewf.ewf.EWF.Fragment.Options method) (vayesta.ewf.ewf.EWF.Options method) (vayesta.ewf.ewf.Options method) (vayesta.ewf.fragment.Fragment.Options method) (vayesta.ewf.fragment.Options method) (vayesta.ewf.uewf.UEWF.Fragment.Options method) (vayesta.ewf.uewf.UEWF.Options method) (vayesta.ewf.ufragment.Fragment.Options method) (vayesta.mpi.rma.RMA_Dict method) (vayesta.solver.callback.CallbackSolver.Options method) (vayesta.solver.ccsd.RCCSD_Solver.Options method) (vayesta.solver.ccsd.UCCSD_Solver.Options method) (vayesta.solver.cisd.RCISD_Solver.Options method) (vayesta.solver.cisd.UCISD_Solver.Options method) (vayesta.solver.coupled_ccsd.coupledRCCSD_Solver.Options method) (vayesta.solver.dump.DumpSolver.Options method) (vayesta.solver.eb_fci.ebfci.REBFCI.Options method) (vayesta.solver.eb_fci.ebfci.UEBFCI.Options method) (vayesta.solver.ebcc.EB_REBCC_Solver.Options method) (vayesta.solver.ebcc.EB_UEBCC_Solver.Options method) (vayesta.solver.ebcc.REBCC_Solver.Options method) (vayesta.solver.ebcc.UEBCC_Solver.Options method) (vayesta.solver.ebfci.EB_EBFCI_Solver.Options method) (vayesta.solver.ebfci.EB_UEBFCI_Solver.Options method) (vayesta.solver.ext_ccsd.extRCCSD_Solver.Options method) (vayesta.solver.ext_ccsd.extUCCSD_Solver.Options method) (vayesta.solver.fci.FCI_Solver.Options method) (vayesta.solver.fci.UFCI_Solver.Options method) (vayesta.solver.hamiltonian.EB_RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.RClusterHamiltonian.Options method) (vayesta.solver.hamiltonian.UClusterHamiltonian.Options method) (vayesta.solver.mp2.RMP2_Solver.Options method) (vayesta.solver.mp2.UMP2_Solver.Options method) (vayesta.solver.solver.ClusterSolver.Options method) (vayesta.solver.solver.UClusterSolver.Options method) (vayesta.solver.tccsd.TRCCSD_Solver.Options method) vayesta module vayesta.core module vayesta.core.ao2mo module vayesta.core.ao2mo.helper module vayesta.core.ao2mo.kao2gmo module vayesta.core.ao2mo.postscf_ao2mo module vayesta.core.ao2mo.pyscf_eris module vayesta.core.bath module vayesta.core.bath.bath module vayesta.core.bath.bno module vayesta.core.bath.dmet module vayesta.core.bath.ewdmet module vayesta.core.bath.full module vayesta.core.bath.helper module vayesta.core.bath.r2bath module vayesta.core.bath.rpa module vayesta.core.bosonic_bath module vayesta.core.bosonic_bath.bbath module vayesta.core.bosonic_bath.projected_interactions module vayesta.core.bosonic_bath.qba_rpa module vayesta.core.cmdargs module vayesta.core.eris module vayesta.core.foldscf module vayesta.core.fragmentation module vayesta.core.fragmentation.cas module vayesta.core.fragmentation.fragmentation module vayesta.core.fragmentation.helper module vayesta.core.fragmentation.iao module vayesta.core.fragmentation.iaopao module vayesta.core.fragmentation.sao module vayesta.core.fragmentation.site module vayesta.core.fragmentation.ufragmentation module vayesta.core.helper module vayesta.core.linalg module vayesta.core.qemb module vayesta.core.qemb.corrfunc module vayesta.core.qemb.fragment module vayesta.core.qemb.qemb module vayesta.core.qemb.register module vayesta.core.qemb.self_energy module vayesta.core.qemb.ufragment module vayesta.core.qemb.uqemb module vayesta.core.scmf module vayesta.core.scmf.brueckner module vayesta.core.scmf.pdmet module vayesta.core.scmf.qpewdmet module vayesta.core.scmf.scmf module vayesta.core.screening module vayesta.core.screening.screening_crpa module vayesta.core.screening.screening_moment module vayesta.core.spinalg module vayesta.core.symmetry module vayesta.core.symmetry.group module vayesta.core.symmetry.operation module vayesta.core.symmetry.symmetry module vayesta.core.symmetry.tsymmetry module vayesta.core.types module vayesta.core.types.bosonic_orbitals module vayesta.core.types.cluster module vayesta.core.types.ebwf module vayesta.core.types.ebwf.ebcc module vayesta.core.types.ebwf.ebwf module vayesta.core.types.orbitals module vayesta.core.types.wf module

vayesta.core.types.wf.ccsd module vayesta.core.types.wf.ccsdtq module vayesta.core.types.wf.cisd module vayesta.core.types.wf.cisdtq module vayesta.core.types.wf.fci module vayesta.core.types.wf.hf module vayesta.core.types.wf.mp2 module vayesta.core.types.wf.project module vayesta.core.types.wf.rdm module vayesta.core.types.wf.t_to_c module vayesta.core.types.wf.wf module vayesta.core.util module vayesta.core.vlog module vayesta.dmet module vayesta.dmet.dmet module vayesta.dmet.fragment module vayesta.dmet.pdmet module vayesta.dmet.sdp_sc module vayesta.dmet.udmet module vayesta.dmet.ufragment module vayesta.dmet.updates module vayesta.edmet module vayesta.edmet.edmet module vayesta.edmet.fragment module vayesta.edmet.uedmet module vayesta.edmet.ufragment module vayesta.ewf module vayesta.ewf.ewf module vayesta.ewf.fragment module vayesta.ewf.helper module vayesta.ewf.uewf module vayesta.ewf.ufragment module vayesta.lattmod module vayesta.lattmod.bethe module vayesta.lattmod.latt module vayesta.libs module vayesta.libs.libcore module vayesta.misc module vayesta.misc.brueckner module vayesta.misc.corrfunc module vayesta.misc.counterpoise module vayesta.misc.cptbisect module vayesta.misc.cubefile module vayesta.misc.gto_helper module vayesta.misc.molecules module vayesta.misc.molecules.molecules module vayesta.misc.pcdiis module vayesta.misc.solids module vayesta.misc.solids.solids module vayesta.mpi module vayesta.mpi.interface module vayesta.mpi.rma module vayesta.mpi.scf module vayesta.rpa module vayesta.rpa.rirpa module vayesta.rpa.rirpa.energy_NI module vayesta.rpa.rirpa.momzero_NI module vayesta.rpa.rirpa.NI_eval module vayesta.rpa.rirpa.RIdRRPA module vayesta.rpa.rirpa.RIRPA module vayesta.rpa.rirpa.RIURPA module vayesta.rpa.rpa module vayesta.rpa.ssrpa module vayesta.rpa.ssurpa module vayesta.solver module vayesta.solver.callback module vayesta.solver.ccsd module vayesta.solver.ccsdtq module vayesta.solver.cisd module vayesta.solver.coupled_ccsd module vayesta.solver.coupling module vayesta.solver.dump module vayesta.solver.eb_fci module vayesta.solver.eb_fci.ebfci module vayesta.solver.eb_fci.ebfci_slow module vayesta.solver.eb_fci.uebfci_slow module vayesta.solver.ebcc module vayesta.solver.ebfci module vayesta.solver.ext_ccsd module vayesta.solver.fci module vayesta.solver.hamiltonian module vayesta.solver.mp2 module vayesta.solver.solver module vayesta.solver.tccsd module vayesta.tools module vayesta.tools.eos module vayesta.tools.plotting module vayesta.tools.plotting.colors module vector_size() (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) vector_to_amplitudes() (vayesta.solver.ccsd.UCCSD method) vector_xyz (vayesta.core.symmetry.operation.SymmetryTranslation property) verbose (vayesta.core.foldscf.FoldedRHF attribute), [1] (vayesta.core.foldscf.FoldedUHF attribute), [1] (vayesta.lattmod.latt.Hubbard attribute) (vayesta.lattmod.latt.Hubbard1D attribute) (vayesta.lattmod.latt.Hubbard2D attribute) (vayesta.lattmod.latt.LatticeMole attribute) (vayesta.lattmod.latt.LatticeRHF attribute), [1], [2] (vayesta.lattmod.latt.LatticeUHF attribute), [1] (vayesta.solver.ccsd.UCCSD attribute) (vayesta.solver.cisd.UCISD attribute) VFileHandler (class in vayesta.core.vlog) VFormatter (class in vayesta.core.vlog) view() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) (vayesta.solver.ccsd.UCCSD method) (vayesta.solver.cisd.UCISD method) vol (vayesta.lattmod.latt.Hubbard property) (vayesta.lattmod.latt.Hubbard1D property) (vayesta.lattmod.latt.Hubbard2D property) (vayesta.lattmod.latt.LatticeMole property) VStreamHandler (class in vayesta.core.vlog)

W

water() (in module vayesta.misc.molecules.molecules) WaveFunction (class in vayesta.core.types.wf) (class in vayesta.core.types.wf.wf) wf (vayesta.core.qemb.fragment.Fragment.Results attribute) (vayesta.core.qemb.qemb.Embedding.Fragment.Results attribute) (vayesta.core.qemb.ufragment.UFragment.Results attribute) (vayesta.dmet.fragment.DMETFragment.Results attribute) (vayesta.dmet.ufragment.UDMETFragment.Results attribute) (vayesta.edmet.fragment.EDMETFragment.Results attribute) (vayesta.edmet.ufragment.UEDMETFragment.Results attribute) (vayesta.ewf.ewf.EWF.Fragment.Results attribute) (vayesta.ewf.fragment.Fragment.Results attribute) (vayesta.ewf.uewf.UEWF.Fragment.Results attribute) (vayesta.ewf.ufragment.Fragment.Results attribute) wf_factor (vayesta.ewf.ewf.EWF.Fragment.Options attribute) (vayesta.ewf.fragment.Fragment.Options attribute) (vayesta.ewf.fragment.Options attribute) (vayesta.ewf.uewf.UEWF.Fragment.Options attribute) (vayesta.ewf.ufragment.Fragment.Options attribute) with_allreduce() (vayesta.mpi.interface.MPI_Interface method) with_common_orig() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) with_common_origin() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) with_df (vayesta.edmet.edmet.EDMET property) (vayesta.edmet.uedmet.UEDMET property) with_doc() (in module vayesta.core.util) with_integral_screen() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) with_long_range_coulomb() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) with_new_cluster() (vayesta.solver.hamiltonian.EB_RClusterHamiltonian method) (vayesta.solver.hamiltonian.EB_UClusterHamiltonian method) (vayesta.solver.hamiltonian.RClusterHamiltonian method) (vayesta.solver.hamiltonian.UClusterHamiltonian method) with_range_coulomb() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method)

with_reduce() (vayesta.mpi.interface.MPI_Interface method) with_rinv_as_nucleus() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) with_rinv_at_nucleus() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) with_rinv_orig() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) with_rinv_origin() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) with_rinv_zeta() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) with_send() (vayesta.mpi.interface.MPI_Interface method) with_short_range_coulomb() (vayesta.lattmod.latt.Hubbard method) (vayesta.lattmod.latt.Hubbard1D method) (vayesta.lattmod.latt.Hubbard2D method) (vayesta.lattmod.latt.LatticeMole method) with_traceback() (vayesta.core.screening.screening_crpa.cRPAError method) (vayesta.core.util.AbstractMethodError method) (vayesta.core.util.ConvergenceError method) (vayesta.core.util.ImaginaryPartError method) (vayesta.core.util.NotCalculatedError method) (vayesta.core.util.OrthonormalityError method) (vayesta.dmet.fragment.DMETFragmentExit method) (vayesta.edmet.fragment.EDMETFragmentExit method) (vayesta.rpa.rirpa.energy_NI.NIError method) (vayesta.rpa.rirpa.NI_eval.NIException method) writable() (vayesta.mpi.rma.RMA_Dict method) write() (vayesta.misc.cubefile.CubeFile method) write_fields() (vayesta.misc.cubefile.CubeFile method) write_header() (vayesta.misc.cubefile.CubeFile method) write_population() (vayesta.core.qemb.qemb.Embedding method) (vayesta.core.qemb.uqemb.UEmbedding method) (vayesta.dmet.dmet.DMET method) (vayesta.dmet.udmet.UDMET method) (vayesta.edmet.edmet.EDMET method) (vayesta.edmet.uedmet.UEDMET method) (vayesta.ewf.ewf.EWF method) (vayesta.ewf.uewf.UEWF method)

X

x0 (vayesta.tools.eos.FitResult attribute) x2c() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method) x2c1e() (vayesta.core.foldscf.FoldedRHF method) (vayesta.core.foldscf.FoldedUHF method) (vayesta.lattmod.latt.LatticeRHF method) (vayesta.lattmod.latt.LatticeUHF method)

xtol (vayesta.core.symmetry.operation.SymmetryIdentity property) (vayesta.core.symmetry.operation.SymmetryInversion property) (vayesta.core.symmetry.operation.SymmetryOperation property) (vayesta.core.symmetry.operation.SymmetryReflection property) (vayesta.core.symmetry.operation.SymmetryRotation property) (vayesta.core.symmetry.operation.SymmetryTranslation property)