Index

A

ABCHamiltonian (class in moha.system.hamiltonian.abc) ABCWaveFunction (class in moha.system.wavefunction.abc) add_excitation() (moha.posthf.ci.ci_basis_set.CIBasisSet method) alpha (moha.posthf.ci.slater.SlaterDeterminant property) AM (moha.system.operator.base.OperatorNames attribute) angular_momentum() (in module moha.system.integral.angular_momentum) AngularMomentumOperator (class in moha.system.operator.one_electron) annihilation_list() (moha.posthf.ci.slater.SlaterDeterminant method) append() (moha.posthf.ci.ci_basis_set.CIBasisSet method) (moha.system.basis.basis_set.BasisSet method) apply_annihilation_creation() (moha.posthf.ci.ci_basis_set.CIBasisSet method) assign_basis_set() (moha.hf.hf_wavefunction.HFWaveFunction method) (moha.posthf.ci.ci_wavefunction.CIWaveFunction method) (moha.property.multipole_moment.MultipoleMoment method) (moha.system.wavefunction.abc.ABCWaveFunction method) (moha.system.wavefunction.base.BaseWaveFunction method) assign_coefficients() (moha.hf.hf_wavefunction.HFWaveFunction method) (moha.posthf.ci.ci_wavefunction.CIWaveFunction method) (moha.system.wavefunction.abc.ABCWaveFunction method) (moha.system.wavefunction.base.BaseWaveFunction method) assign_configuration() (moha.posthf.ci.slater.SlaterDeterminant method) assign_density_convergence() (moha.hf.scf.PlainSCFSolver method) (moha.hf.scf_diis.DIISSCFSolver method) assign_density_matrix() (moha.hf.hf_wavefunction.HFWaveFunction method) assign_energy_convergence() (moha.hf.scf.PlainSCFSolver method) (moha.hf.scf_diis.DIISSCFSolver method) (moha.posthf.cc.ccsd.CCSDSolver method) (moha.posthf.cc.ccsd_t.CCSD_TSolver method) assign_hamiltonian() (moha.hf.scf.PlainSCFSolver method) (moha.hf.scf_diis.DIISSCFSolver method) (moha.posthf.cc.ccsd.CCSDSolver method) (moha.posthf.cc.ccsd_t.CCSD_TSolver method) (moha.posthf.ci.cis.CISSolver method) (moha.posthf.ci.cisd.CISDSolver method) (moha.posthf.ci.fci.FullCISolver method) (moha.posthf.pt.mp2.MP2Solver method) (moha.posthf.pt.mp3.MP3Solver method)

assign_hartree_fock_results() (moha.posthf.cc.ccsd.CCSDSolver method) (moha.posthf.cc.ccsd_t.CCSD_TSolver method) (moha.posthf.ci.cis.CISSolver method) (moha.posthf.ci.cisd.CISDSolver method) (moha.posthf.ci.fci.FullCISolver method) (moha.posthf.pt.mp2.MP2Solver method) (moha.posthf.pt.mp3.MP3Solver method) assign_maximum_iteration() (moha.hf.scf.PlainSCFSolver method) (moha.hf.scf_diis.DIISSCFSolver method) (moha.posthf.cc.ccsd.CCSDSolver method) (moha.posthf.cc.ccsd_t.CCSD_TSolver method) assign_molecule() (moha.property.multipole_moment.MultipoleMoment method) assign_name() (moha.system.operator.base.BaseOperator method) assign_nelec() (moha.system.wavefunction.abc.ABCWaveFunction method) (moha.system.wavefunction.base.BaseWaveFunction method) assign_nspatial() (moha.system.hamiltonian.abc.ABCHamiltonian method) (moha.system.hamiltonian.base.BaseHamiltonian method) (moha.system.wavefunction.abc.ABCWaveFunction method) (moha.system.wavefunction.base.BaseWaveFunction method) assign_occ() (moha.system.wavefunction.abc.ABCWaveFunction method) (moha.system.wavefunction.base.BaseWaveFunction method) assign_operator() (moha.system.hamiltonian.abc.ABCHamiltonian method) (moha.system.hamiltonian.base.BaseHamiltonian method) assign_orbital_energies() (moha.hf.hf_wavefunction.HFWaveFunction method) assign_wavefunction() (moha.hf.scf.PlainSCFSolver method) (moha.hf.scf_diis.DIISSCFSolver method) (moha.posthf.cc.ccsd.CCSDSolver method) (moha.posthf.cc.ccsd_t.CCSD_TSolver method) (moha.posthf.ci.cis.CISSolver method) (moha.posthf.ci.cisd.CISDSolver method) (moha.posthf.ci.fci.FullCISolver method) (moha.posthf.pt.mp2.MP2Solver method) (moha.posthf.pt.mp3.MP3Solver method) (moha.property.multipole_moment.MultipoleMoment method) Atom (class in moha.system.atom) atom_index_filter() (moha.io.iomolden.Molden method)

B

BaseHamiltonian (class in moha.system.hamiltonian.base) BaseOperator (class in moha.system.operator.base) BaseWaveFunction (class in moha.system.wavefunction.base) basis_transformation() (moha.system.hamiltonian.abc.ABCHamiltonian method) (moha.system.hamiltonian.base.BaseHamiltonian method) (moha.system.operator.one_electron.OneElectronOperator method) (moha.system.operator.two_electron.TwoElectronOperator method) BasisSet (class in moha.system.basis.basis_set) beta (moha.posthf.ci.slater.SlaterDeterminant property) bond_angle() (moha.system.molecule.Molecule method) bond_length() (moha.system.molecule.Molecule method) boys() (in module moha.system.auxiliary)

build() (moha.posthf.ci.ci_basis_set.CIBasisSet class method) (moha.posthf.ci.ci_operator.CIOperator class method) (moha.system.hamiltonian.chemical_hamiltonian.ChemicalHamiltonian class method) (moha.system.operator.one_electron.AngularMomentumOperator class method) (moha.system.operator.one_electron.DifferentialOperator class method) (moha.system.operator.one_electron.KineticOperator class method) (moha.system.operator.one_electron.LinearMomentumOperator class method) (moha.system.operator.one_electron.MultipoleMomentOperator class method) (moha.system.operator.one_electron.NuclearAttractionOperator class method) (moha.system.operator.one_electron.OverlapOperator class method) (moha.system.operator.two_electron.ElectronRepulsionOperator class method) (moha.system.operator.zero_electron.NuclearRepulsionOperator class method)

C

C_matrix() (in module moha.hf.auxiliary) calculate_matrix_element() (moha.posthf.ci.slater.SlaterCondon method) CCSD_TSolver (class in moha.posthf.cc.ccsd_t) ccsdenergy() (in module moha.posthf.cc.auxiliary) CCSDSolver (class in moha.posthf.cc.ccsd) center_of_mass (moha.system.molecule.Molecule property) ChemicalHamiltonian (class in moha.system.hamiltonian.chemical_hamiltonian) CI (moha.system.operator.base.OperatorNames attribute)

CIBasisSet (class in moha.posthf.ci.ci_basis_set) CIOperator (class in moha.posthf.ci.ci_operator) CISDSolver (class in moha.posthf.ci.cisd) CISSolver (class in moha.posthf.ci.cis) CIWaveFunction (class in moha.posthf.ci.ci_wavefunction) configuration (moha.hf.hf_wavefunction.HFWaveFunction property) (moha.posthf.ci.ci_wavefunction.CIWaveFunction property) coulomb (moha.system.operator.two_electron.ElectronRepulsionOperator property) creation_list() (moha.posthf.ci.slater.SlaterDeterminant method)

D

D() (in module moha.system.integral.differential) D3_element() (in module moha.posthf.cc.auxiliary) D_matrix() (in module moha.hf.auxiliary) degree_of_excitation() (moha.posthf.ci.slater.SlaterDeterminant method) deltap() (in module moha.hf.auxiliary) Diff (moha.system.operator.base.OperatorNames attribute) differ_by1() (moha.posthf.ci.slater.SlaterCondon method)

differ_by2() (moha.posthf.ci.slater.SlaterCondon method) differential() (in module moha.system.integral.differential) DifferentialOperator (class in moha.system.operator.one_electron) dihedral_angle() (moha.system.molecule.Molecule method) DIISSCFSolver (class in moha.hf.scf_diis) double_bar (moha.system.operator.two_electron.ElectronRepulsionOperator property) dump() (moha.io.iomolden.Molden method) Dxyz() (in module moha.system.integral.differential)

E

E() (in module moha.system.integral.nuclear_attraction) E_triples_correction() (in module moha.posthf.cc.auxiliary) eint() (in module moha.hf.auxiliary) (in module moha.system.auxiliary) electron_repulsion() (in module moha.system.integral.electron_repulsion) ElectronRepulsionOperator (class in moha.system.operator.two_electron)

Element (class in moha.system.periodic) energy() (in module moha.hf.auxiliary) Enuc (moha.system.operator.base.OperatorNames attribute) Eri (moha.system.operator.base.OperatorNames attribute) exchange (moha.system.operator.two_electron.ElectronRepulsionOperator property) ExcitationEnergyCIS (class in moha.property.excitation_energy)

F

F_matrix() (in module moha.hf.auxiliary) F_transform() (in module moha.hf.auxiliary) FCIDUMP (class in moha.io.iofcidump) from_fcidump() (moha.system.hamiltonian.chemical_hamiltonian.ChemicalHamiltonian class method) from_file() (moha.io.iosystem.IOSystem class method) (moha.system.molecule.Molecule class method)

from_numpy() (moha.system.hamiltonian.chemical_hamiltonian.ChemicalHamiltonian class method) FullCISolver (class in moha.posthf.ci.fci) fun_c() (in module moha.posthf.cc.auxiliary) fun_d() (in module moha.posthf.cc.auxiliary)

G

G_matrix() (in module moha.hf.auxiliary) gaussian_product_center() (in module moha.system.auxiliary) GaussianOrbital (class in moha.system.basis.gaussian_orbital)

generate_annihilation_creation() (moha.posthf.ci.ci_basis_set.CIBasisSet method) ground() (moha.posthf.ci.slater.SlaterDeterminant class method) gxyz() (in module moha.system.integral.electron_repulsion)

H

Hcore (moha.system.operator.base.OperatorNames attribute)

HFWaveFunction (class in moha.hf.hf_wavefunction)

I

I (moha.system.operator.base.OperatorNames attribute) identical() (moha.posthf.ci.slater.SlaterCondon method) initialize() (in module moha.posthf.cc.auxiliary)

IOSystem (class in moha.io.iosystem) is_fermion (moha.symmetry.symmetry.SZ property) isDigit() (in module moha.io.iobasis)

K

kernel() (moha.hf.scf.PlainSCFSolver method) (moha.hf.scf_diis.DIISSCFSolver method) (moha.posthf.cc.ccsd.CCSDSolver method) (moha.posthf.cc.ccsd_t.CCSD_TSolver method) (moha.posthf.ci.cis.CISSolver method) (moha.posthf.ci.cisd.CISDSolver method) (moha.posthf.ci.fci.FullCISolver method) (moha.posthf.pt.mp2.MP2Solver method) (moha.posthf.pt.mp3.MP3Solver method) (moha.property.excitation_energy.ExcitationEnergyCIS method) (moha.property.multipole_moment.MultipoleMoment method) (moha.property.population_analysis.PopulationAnalysisLowdin method) (moha.property.population_analysis.PopulationAnalysisMulliken method)

kinetic() (in module moha.system.integral.kinetic) KineticOperator (class in moha.system.operator.one_electron)

L

linear_momentum() (in module moha.system.integral.linear_momentum) LinearMomentumOperator (class in moha.system.operator.one_electron) LM (moha.system.operator.base.OperatorNames attribute)

load_nwchem() (in module moha.io.iobasis) load_periodic() (in module moha.system.periodic) load_xyz() (in module moha.io.iogeometry) Lxyz() (in module moha.system.integral.angular_momentum)

M

makeT1() (in module moha.posthf.cc.auxiliary) makeT2() (in module moha.posthf.cc.auxiliary) MM (moha.system.operator.base.OperatorNames attribute) MM() (in module moha.system.integral.multipole_moment) MMxyz() (in module moha.system.integral.multipole_moment) module moha moha.hf moha.hf.auxiliary moha.hf.hf_wavefunction moha.hf.scf moha.hf.scf_diis moha.io moha.io.iobasis moha.io.iofcidump moha.io.iogeometry moha.io.iomolden moha.io.iosystem moha.io.log moha.posthf moha.posthf.cc moha.posthf.cc.auxiliary moha.posthf.cc.ccsd moha.posthf.cc.ccsd_t moha.posthf.ci moha.posthf.ci.ci_basis_set moha.posthf.ci.ci_operator moha.posthf.ci.ci_wavefunction moha.posthf.ci.cis moha.posthf.ci.cisd moha.posthf.ci.fci moha.posthf.ci.slater moha.posthf.pt moha.posthf.pt.auxiliary moha.posthf.pt.mp2 moha.posthf.pt.mp3 moha.property moha.property.auxiliary moha.property.excitation_energy moha.property.multipole_moment moha.property.population_analysis moha.symmetry moha.symmetry.symmetry moha.system moha.system.atom moha.system.auxiliary moha.system.basis moha.system.basis.basis_set moha.system.basis.gaussian_orbital moha.system.hamiltonian moha.system.hamiltonian.abc moha.system.hamiltonian.base moha.system.hamiltonian.chemical_hamiltonian moha.system.integral moha.system.integral.angular_momentum moha.system.integral.differential moha.system.integral.electron_repulsion moha.system.integral.kinetic moha.system.integral.linear_momentum moha.system.integral.multipole_moment moha.system.integral.nuclear_attraction moha.system.integral.overlap moha.system.molecule moha.system.operator moha.system.operator.base moha.system.operator.one_electron moha.system.operator.two_electron moha.system.operator.zero_electron moha.system.periodic moha.system.wavefunction moha.system.wavefunction.abc moha.system.wavefunction.base moha module moha.hf module moha.hf.auxiliary module moha.hf.hf_wavefunction module moha.hf.scf module moha.hf.scf_diis module moha.io module moha.io.iobasis module moha.io.iofcidump module moha.io.iogeometry module moha.io.iomolden module moha.io.iosystem module moha.io.log module moha.posthf module moha.posthf.cc module moha.posthf.cc.auxiliary module moha.posthf.cc.ccsd module

moha.posthf.cc.ccsd_t module moha.posthf.ci module moha.posthf.ci.ci_basis_set module moha.posthf.ci.ci_operator module moha.posthf.ci.ci_wavefunction module moha.posthf.ci.cis module moha.posthf.ci.cisd module moha.posthf.ci.fci module moha.posthf.ci.slater module moha.posthf.pt module moha.posthf.pt.auxiliary module moha.posthf.pt.mp2 module moha.posthf.pt.mp3 module moha.property module moha.property.auxiliary module moha.property.excitation_energy module moha.property.multipole_moment module moha.property.population_analysis module moha.symmetry module moha.symmetry.symmetry module moha.system module moha.system.atom module moha.system.auxiliary module moha.system.basis module moha.system.basis.basis_set module moha.system.basis.gaussian_orbital module moha.system.hamiltonian module moha.system.hamiltonian.abc module moha.system.hamiltonian.base module moha.system.hamiltonian.chemical_hamiltonian module moha.system.integral module moha.system.integral.angular_momentum module moha.system.integral.differential module moha.system.integral.electron_repulsion module moha.system.integral.kinetic module moha.system.integral.linear_momentum module moha.system.integral.multipole_moment module moha.system.integral.nuclear_attraction module moha.system.integral.overlap module moha.system.molecule module moha.system.operator module moha.system.operator.base module moha.system.operator.one_electron module moha.system.operator.two_electron module moha.system.operator.zero_electron module moha.system.periodic module moha.system.wavefunction module moha.system.wavefunction.abc module moha.system.wavefunction.base module Molden (class in moha.io.iomolden) Molecule (class in moha.system.molecule) MP2Solver (class in moha.posthf.pt.mp2) MP3Solver (class in moha.posthf.pt.mp3) multipole_moment() (in module moha.system.integral.multipole_moment) MultipoleMoment (class in moha.property.multipole_moment) MultipoleMomentOperator (class in moha.system.operator.one_electron)

N

nalphas (moha.posthf.ci.slater.SlaterDeterminant property) nbetas (moha.posthf.ci.slater.SlaterDeterminant property) ncoefficients (moha.hf.hf_wavefunction.HFWaveFunction property) (moha.posthf.ci.ci_wavefunction.CIWaveFunction property) (moha.system.wavefunction.abc.ABCWaveFunction property) (moha.system.wavefunction.base.BaseWaveFunction property) nelectrons (moha.posthf.ci.slater.SlaterDeterminant property) normalize() (moha.system.basis.gaussian_orbital.GaussianOrbital method) nspatial (moha.system.operator.one_electron.OneElectronOperator property) (moha.system.operator.two_electron.TwoElectronOperator property)

nspatials (moha.posthf.ci.slater.SlaterDeterminant property) nspin (moha.system.hamiltonian.abc.ABCHamiltonian property) (moha.system.hamiltonian.base.BaseHamiltonian property) (moha.system.operator.one_electron.OneElectronOperator property) (moha.system.operator.two_electron.TwoElectronOperator property) (moha.system.wavefunction.abc.ABCWaveFunction property) (moha.system.wavefunction.base.BaseWaveFunction property) nspins (moha.posthf.ci.slater.SlaterDeterminant property) nuclear_attraction() (in module moha.system.integral.nuclear_attraction) NuclearAttractionOperator (class in moha.system.operator.one_electron) NuclearRepulsionOperator (class in moha.system.operator.zero_electron)

O

occ_indices (moha.posthf.ci.slater.SlaterDeterminant property) OneElectronOperator (class in moha.system.operator.one_electron) ones() (moha.system.operator.base.BaseOperator class method) (moha.system.operator.one_electron.OneElectronOperator class method) (moha.system.operator.two_electron.TwoElectronOperator class method)

OperatorNames (class in moha.system.operator.base) orbital_index_filter() (moha.io.iomolden.Molden method) orthogonalization_matrix() (in module moha.hf.auxiliary) out_of_plane_angle() (moha.system.molecule.Molecule method) overlap() (in module moha.system.integral.overlap) OverlapOperator (class in moha.system.operator.one_electron)

P

Periodic (class in moha.system.periodic) phase() (moha.posthf.ci.slater.SlaterDeterminant method) PlainSCFSolver (class in moha.hf.scf)

PopulationAnalysisLowdin (class in moha.property.population_analysis) PopulationAnalysisMulliken (class in moha.property.population_analysis) Pxyz() (in module moha.system.integral.linear_momentum)

R

R() (in module moha.system.integral.nuclear_attraction) random() (moha.system.operator.base.BaseOperator class method) (moha.system.operator.one_electron.OneElectronOperator class method) (moha.system.operator.two_electron.TwoElectronOperator class method)

read() (moha.io.iofcidump.FCIDUMP method)

S

S (moha.system.operator.base.OperatorNames attribute) S() (in module moha.system.integral.overlap) seniority (moha.hf.hf_wavefunction.HFWaveFunction property) (moha.posthf.ci.ci_wavefunction.CIWaveFunction property) (moha.system.wavefunction.abc.ABCWaveFunction property) (moha.system.wavefunction.base.BaseWaveFunction property) shell_expansion() (in module moha.io.iobasis) size (moha.posthf.ci.ci_basis_set.CIBasisSet property) SlaterCondon (class in moha.posthf.ci.slater) SlaterDeterminant (class in moha.posthf.ci.slater) spatial() (moha.system.basis.gaussian_orbital.GaussianOrbital class method)

spatial_format (moha.posthf.ci.slater.SlaterDeterminant property) spin (moha.system.wavefunction.abc.ABCWaveFunction property) (moha.system.wavefunction.base.BaseWaveFunction property) spin() (moha.system.basis.gaussian_orbital.GaussianOrbital class method) spin_format (moha.posthf.ci.slater.SlaterDeterminant property) spin_orbital_basis_integral (moha.system.operator.one_electron.OneElectronOperator property) (moha.system.operator.two_electron.TwoElectronOperator property) spinfock() (in module moha.posthf.cc.auxiliary) (in module moha.posthf.pt.auxiliary) (in module moha.property.auxiliary) Sxyz() (in module moha.system.integral.overlap) SZ (class in moha.symmetry.symmetry)

T

T (moha.system.operator.base.OperatorNames attribute) T() (in module moha.system.integral.kinetic) t() (moha.io.iofcidump.FCIDUMP method) t3c_element() (in module moha.posthf.cc.auxiliary)

t3d_element() (in module moha.posthf.cc.auxiliary) tau() (in module moha.posthf.cc.auxiliary) taus() (in module moha.posthf.cc.auxiliary) TwoElectronOperator (class in moha.system.operator.two_electron) Txyz() (in module moha.system.integral.kinetic)

U

updateintermediates() (in module moha.posthf.cc.auxiliary)

V

V (moha.system.operator.base.OperatorNames attribute) v() (moha.io.iofcidump.FCIDUMP method)

vir_indices (moha.posthf.ci.slater.SlaterDeterminant property) Vxyz() (in module moha.system.integral.nuclear_attraction)

W

write() (moha.io.iofcidump.FCIDUMP method) write_atom_orbital_header() (moha.io.iomolden.Molden method) write_atoms() (moha.io.iomolden.Molden method) write_GTO() (moha.io.iomolden.Molden method)

write_header() (moha.io.iomolden.Molden method) write_MO() (moha.io.iomolden.Molden method) write_MO_coefficient() (moha.io.iomolden.Molden method) write_MO_header() (moha.io.iomolden.Molden method)

Z

zeros() (moha.system.operator.base.BaseOperator class method) (moha.system.operator.one_electron.OneElectronOperator class method) (moha.system.operator.two_electron.TwoElectronOperator class method)