qdk_chemistry package
QDK/Chemistry Library.
- class qdk_chemistry.QDKChemistryConfig
Bases:
pybind11_objectQDKChemistry Configuration class.
This class provides access to QDKChemistry configuration functionality, including resource directory management and other configuration options.
Examples
>>> import qdk_chemistry._core as core >>> config = core.QDKChemistryConfig() >>> >>> # Get current resources directory >>> current_dir = config.get_resources_dir() >>> print(f"Current resources directory: {current_dir}") >>> >>> # Set custom resources directory >>> config.set_resources_dir("/path/to/custom/resources") >>> >>> # Verify the change >>> new_dir = config.get_resources_dir() >>> print(f"New resources directory: {new_dir}") >>> >>> # Or use static methods directly >>> core.QDKChemistryConfig.get_resources_dir() >>> core.QDKChemistryConfig.set_resources_dir("/another/path")
- __init__(*args, **kwargs)
- static get_resources_dir() str
Get the current resources directory path.
- Returns:
The current resources directory path as a string.
- Return type:
Examples
>>> import qdk_chemistry._core as core >>> resources_path = core.QDKChemistryConfig.get_resources_dir() >>> print(f"Resources directory: {resources_path}")
- static set_resources_dir(path: str) None
Set the resources directory path.
- Parameters:
path (str) – The new resources directory path.
Examples
>>> import qdk_chemistry._core as core >>> core.QDKChemistryConfig.set_resources_dir("/path/to/custom/resources") >>> # Verify the change >>> print(core.QDKChemistryConfig.get_resources_dir())
Subpackages
- qdk_chemistry.algorithms package
ActiveSpaceSelectorControlledEvolutionCircuitMapperDynamicalCorrelationCalculatorEnergyEstimatorHamiltonianConstructorIterativePhaseEstimationIterativePhaseEstimation.algorithmIterativePhaseEstimation.__init__()IterativePhaseEstimation.create_iteration_circuit()IterativePhaseEstimation.create_iteration()IterativePhaseEstimation.create_iterations()IterativePhaseEstimation.update_phase_feedback()IterativePhaseEstimation.phase_fraction_from_feedback()IterativePhaseEstimation.phase_feedback_from_bits()
IterativePhaseEstimationIterationMultiConfigurationCalculatorMultiConfigurationScfOrbitalLocalizerPhaseEstimationPhaseEstimationAlgorithmProjectedMultiConfigurationCalculatorQdkAutocasActiveSpaceSelectorQdkAutocasEosActiveSpaceSelectorQdkHamiltonianConstructorQdkMP2NaturalOrbitalLocalizerQdkMacisAsciQdkMacisCasQdkMacisPmcQdkOccupationActiveSpaceSelectorQdkPipekMezeyLocalizerQdkScfSolverQdkStabilityCheckerQdkVVHVLocalizerQdkValenceActiveSpaceSelectorQubitHamiltonianSolverQubitMapperScfSolverStabilityCheckerStatePreparationTimeEvolutionBuilderTraditionalPhaseEstimationavailable()create()energy_from_phase()inspect_settings()print_settings()register()show_default()unregister()- Subpackages
- Submodules
- qdk_chemistry.algorithms.active_space_selector module
- qdk_chemistry.algorithms.base module
- qdk_chemistry.algorithms.dynamical_correlation_calculator module
- qdk_chemistry.algorithms.hamiltonian_constructor module
- qdk_chemistry.algorithms.multi_configuration_calculator module
- qdk_chemistry.algorithms.multi_configuration_scf module
- qdk_chemistry.algorithms.orbital_localizer module
- qdk_chemistry.algorithms.projected_multi_configuration_calculator module
- qdk_chemistry.algorithms.qubit_hamiltonian_solver module
- qdk_chemistry.algorithms.registry module
- qdk_chemistry.algorithms.scf_solver module
- qdk_chemistry.algorithms.stability_checker module
- qdk_chemistry.data package
AOTypeAnsatzAnsatz.__init__()Ansatz.calculate_energy()Ansatz.from_file()Ansatz.from_hdf5_file()Ansatz.from_json()Ansatz.from_json_file()Ansatz.get_hamiltonian()Ansatz.get_orbitals()Ansatz.get_summary()Ansatz.get_wavefunction()Ansatz.hamiltonianAnsatz.has_hamiltonian()Ansatz.has_orbitals()Ansatz.has_wavefunction()Ansatz.orbitalsAnsatz.summaryAnsatz.to_file()Ansatz.to_hdf5_file()Ansatz.to_json()Ansatz.to_json_file()Ansatz.validate_orbital_consistency()Ansatz.wavefunction
BasisSetBasisSet.__init__()BasisSet.atomic_orbital_type_to_string()BasisSet.basis_to_shell_index()BasisSet.custom_ecp_nameBasisSet.custom_nameBasisSet.default_ecp_nameBasisSet.from_basis_name()BasisSet.from_element_map()BasisSet.from_file()BasisSet.from_hdf5_file()BasisSet.from_index_map()BasisSet.from_json()BasisSet.from_json_file()BasisSet.get_angular_momentum()BasisSet.get_atom_index_for_atomic_orbital()BasisSet.get_atomic_orbital_indices_for_atom()BasisSet.get_atomic_orbital_info()BasisSet.get_atomic_orbital_type()BasisSet.get_ecp_electrons()BasisSet.get_ecp_name()BasisSet.get_ecp_shell()BasisSet.get_ecp_shell_indices_for_atom()BasisSet.get_ecp_shell_indices_for_atom_and_orbital_type()BasisSet.get_ecp_shell_indices_for_orbital_type()BasisSet.get_ecp_shells()BasisSet.get_ecp_shells_for_atom()BasisSet.get_name()BasisSet.get_num_atomic_orbitals()BasisSet.get_num_atomic_orbitals_for_atom()BasisSet.get_num_atomic_orbitals_for_orbital_type()BasisSet.get_num_atoms()BasisSet.get_num_ecp_shells()BasisSet.get_num_orbitals_for_l()BasisSet.get_num_shells()BasisSet.get_shell()BasisSet.get_shell_indices_for_atom()BasisSet.get_shell_indices_for_atom_and_orbital_type()BasisSet.get_shell_indices_for_orbital_type()BasisSet.get_shells()BasisSet.get_shells_for_atom()BasisSet.get_structure()BasisSet.get_summary()BasisSet.get_supported_basis_set_names()BasisSet.get_supported_elements_for_basis_set()BasisSet.has_ecp_electrons()BasisSet.has_ecp_shells()BasisSet.has_structure()BasisSet.l_to_orbital_type()BasisSet.orbital_type_to_string()BasisSet.string_to_atomic_orbital_type()BasisSet.string_to_orbital_type()BasisSet.to_file()BasisSet.to_hdf5_file()BasisSet.to_json()BasisSet.to_json_file()
CanonicalFourCenterHamiltonianContainerCanonicalFourCenterHamiltonianContainer.__init__()CanonicalFourCenterHamiltonianContainer.get_two_body_element()CanonicalFourCenterHamiltonianContainer.get_two_body_integrals()CanonicalFourCenterHamiltonianContainer.has_two_body_integrals()CanonicalFourCenterHamiltonianContainer.is_restricted()CanonicalFourCenterHamiltonianContainer.is_valid()CanonicalFourCenterHamiltonianContainer.to_fcidump_file()CanonicalFourCenterHamiltonianContainer.to_json()CanonicalFourCenterHamiltonianContainer.two_body_integrals
CasWavefunctionContainerCircuitConfigurationConfigurationSetConfigurationSet.__init__()ConfigurationSet.at()ConfigurationSet.configurationsConfigurationSet.empty()ConfigurationSet.from_file()ConfigurationSet.from_hdf5_file()ConfigurationSet.from_json()ConfigurationSet.from_json_file()ConfigurationSet.get_configurations()ConfigurationSet.get_orbitals()ConfigurationSet.get_summary()ConfigurationSet.orbitalsConfigurationSet.summaryConfigurationSet.to_file()ConfigurationSet.to_hdf5_file()ConfigurationSet.to_json()ConfigurationSet.to_json_file()
ControlledTimeEvolutionUnitaryControlledTimeEvolutionUnitary.__init__()ControlledTimeEvolutionUnitary.get_unitary_container_type()ControlledTimeEvolutionUnitary.get_num_total_qubits()ControlledTimeEvolutionUnitary.to_json()ControlledTimeEvolutionUnitary.to_hdf5()ControlledTimeEvolutionUnitary.from_json()ControlledTimeEvolutionUnitary.from_hdf5()ControlledTimeEvolutionUnitary.get_summary()
CoupledClusterContainerDataClassDataClass.__init__()DataClass.get_summary()DataClass.to_dict()DataClass.to_json()DataClass.to_hdf5()DataClass.to_json_file()DataClass.to_hdf5_file()DataClass.to_file()DataClass.from_dict()DataClass.from_json()DataClass.from_json_file()DataClass.from_hdf5()DataClass.from_hdf5_file()DataClass.from_file()
ElectronicStructureSettingsElementElement.AcElement.AgElement.AlElement.AmElement.ArElement.AsElement.AtElement.AuElement.BElement.BaElement.BeElement.BhElement.BiElement.BkElement.BrElement.CElement.CaElement.CdElement.CeElement.CfElement.ClElement.CmElement.CnElement.CoElement.CrElement.CsElement.CuElement.DbElement.DsElement.DyElement.ErElement.EsElement.EuElement.FElement.FeElement.FlElement.FmElement.FrElement.GaElement.GdElement.GeElement.HElement.HeElement.HfElement.HgElement.HoElement.HsElement.IElement.InElement.IrElement.KElement.KrElement.LaElement.LiElement.LrElement.LuElement.LvElement.McElement.MdElement.MgElement.MnElement.MoElement.MtElement.NElement.NaElement.NbElement.NdElement.NeElement.NhElement.NiElement.NoElement.NpElement.OElement.OgElement.OsElement.PElement.PaElement.PbElement.PdElement.PmElement.PoElement.PrElement.PtElement.PuElement.RaElement.RbElement.ReElement.RfElement.RgElement.RhElement.RnElement.RuElement.SElement.SbElement.ScElement.SeElement.SgElement.SiElement.SmElement.SnElement.SrElement.TaElement.TbElement.TcElement.TeElement.ThElement.TiElement.TlElement.TmElement.TsElement.UElement.VElement.WElement.XeElement.YElement.YbElement.ZnElement.ZrElement.__init__()Element.value
EnergyExpectationResultEnergyExpectationResult.energy_expectation_valueEnergyExpectationResult.energy_varianceEnergyExpectationResult.expvals_each_termEnergyExpectationResult.variances_each_termEnergyExpectationResult.__init__()EnergyExpectationResult.get_summary()EnergyExpectationResult.to_json()EnergyExpectationResult.to_hdf5()EnergyExpectationResult.from_json()EnergyExpectationResult.from_hdf5()
HamiltonianHamiltonian.__init__()Hamiltonian.core_energyHamiltonian.from_file()Hamiltonian.from_hdf5_file()Hamiltonian.from_json()Hamiltonian.from_json_file()Hamiltonian.get_container_type()Hamiltonian.get_core_energy()Hamiltonian.get_inactive_fock_matrix()Hamiltonian.get_one_body_element()Hamiltonian.get_one_body_integrals()Hamiltonian.get_orbitals()Hamiltonian.get_summary()Hamiltonian.get_two_body_element()Hamiltonian.get_two_body_integrals()Hamiltonian.get_type()Hamiltonian.has_inactive_fock_matrix()Hamiltonian.has_one_body_integrals()Hamiltonian.has_orbitals()Hamiltonian.has_two_body_integrals()Hamiltonian.inactive_fock_matrixHamiltonian.is_hermitian()Hamiltonian.is_restricted()Hamiltonian.is_unrestricted()Hamiltonian.one_body_integralsHamiltonian.orbitalsHamiltonian.to_fcidump_file()Hamiltonian.to_file()Hamiltonian.to_hdf5_file()Hamiltonian.to_json()Hamiltonian.to_json_file()Hamiltonian.two_body_integralsHamiltonian.type
HamiltonianContainerHamiltonianContainer.__init__()HamiltonianContainer.core_energyHamiltonianContainer.get_container_type()HamiltonianContainer.get_core_energy()HamiltonianContainer.get_inactive_fock_matrix()HamiltonianContainer.get_one_body_element()HamiltonianContainer.get_one_body_integrals()HamiltonianContainer.get_orbitals()HamiltonianContainer.get_type()HamiltonianContainer.has_inactive_fock_matrix()HamiltonianContainer.has_one_body_integrals()HamiltonianContainer.has_orbitals()HamiltonianContainer.inactive_fock_matrixHamiltonianContainer.is_hermitian()HamiltonianContainer.is_unrestricted()HamiltonianContainer.one_body_integralsHamiltonianContainer.orbitalsHamiltonianContainer.type
HamiltonianTypeMP2ContainerMeasurementDataModelOrbitalsOrbitalTypeOrbitalsOrbitals.__init__()Orbitals.basis_setOrbitals.calculate_ao_density_matrix()Orbitals.calculate_ao_density_matrix_from_rdm()Orbitals.coefficients_alphaOrbitals.coefficients_betaOrbitals.energies_alphaOrbitals.energies_betaOrbitals.from_file()Orbitals.from_hdf5_file()Orbitals.from_json()Orbitals.from_json_file()Orbitals.get_active_space_indices()Orbitals.get_basis_set()Orbitals.get_coefficients()Orbitals.get_coefficients_alpha()Orbitals.get_coefficients_beta()Orbitals.get_energies()Orbitals.get_energies_alpha()Orbitals.get_energies_beta()Orbitals.get_inactive_space_indices()Orbitals.get_num_atomic_orbitals()Orbitals.get_num_molecular_orbitals()Orbitals.get_overlap_matrix()Orbitals.get_summary()Orbitals.get_virtual_space_indices()Orbitals.has_active_space()Orbitals.has_basis_set()Orbitals.has_energies()Orbitals.has_overlap_matrix()Orbitals.is_restricted()Orbitals.is_unrestricted()Orbitals.summaryOrbitals.to_file()Orbitals.to_hdf5_file()Orbitals.to_json()Orbitals.to_json_file()
PauliOperatorPauliProductFormulaContainerPauliProductFormulaContainer.__init__()PauliProductFormulaContainer.typePauliProductFormulaContainer.num_qubitsPauliProductFormulaContainer.reorder_terms()PauliProductFormulaContainer.to_json()PauliProductFormulaContainer.to_hdf5()PauliProductFormulaContainer.from_json()PauliProductFormulaContainer.from_hdf5()PauliProductFormulaContainer.get_summary()
QpeResultQpeResult.methodQpeResult.evolution_timeQpeResult.phase_fractionQpeResult.phase_angleQpeResult.canonical_phase_fractionQpeResult.canonical_phase_angleQpeResult.raw_energyQpeResult.branchingQpeResult.resolved_energyQpeResult.bits_msb_firstQpeResult.bitstring_msb_firstQpeResult.metadataQpeResult.__init__()QpeResult.from_phase_fraction()QpeResult.algorithmQpeResult.get_summary()QpeResult.to_json()QpeResult.to_hdf5()QpeResult.from_json()QpeResult.from_hdf5()
QuantumErrorProfileQuantumErrorProfile.nameQuantumErrorProfile.descriptionQuantumErrorProfile.errorsQuantumErrorProfile.one_qubit_gatesQuantumErrorProfile.two_qubit_gatesQuantumErrorProfile.basis_gates_exclusionQuantumErrorProfile.__init__()QuantumErrorProfile.basis_gatesQuantumErrorProfile.to_yaml_file()QuantumErrorProfile.from_yaml_file()QuantumErrorProfile.get_summary()QuantumErrorProfile.to_json()QuantumErrorProfile.to_hdf5()QuantumErrorProfile.from_json()QuantumErrorProfile.from_hdf5()
QubitHamiltonianQubitHamiltonian.pauli_stringsQubitHamiltonian.coefficientsQubitHamiltonian.__init__()QubitHamiltonian.num_qubitsQubitHamiltonian.pauli_opsQubitHamiltonian.group_commuting()QubitHamiltonian.get_summary()QubitHamiltonian.to_json()QubitHamiltonian.to_hdf5()QubitHamiltonian.from_json()QubitHamiltonian.from_hdf5()
SciWavefunctionContainerSettingNotFoundSettingNotFoundErrorSettingTypeMismatchSettingTypeMismatchErrorSettingValueSettingsSettings.__init__()Settings.as_table()Settings.empty()Settings.from_dict()Settings.from_file()Settings.from_hdf5_file()Settings.from_json()Settings.from_json_file()Settings.from_json_string()Settings.get()Settings.get_as_string()Settings.get_description()Settings.get_expected_python_type()Settings.get_limits()Settings.get_or_default()Settings.get_or_default_raw()Settings.get_raw()Settings.get_type_name()Settings.has()Settings.has_description()Settings.has_limits()Settings.is_documented()Settings.items()Settings.keys()Settings.lock()Settings.set()Settings.set_raw()Settings.size()Settings.to_dict()Settings.to_file()Settings.to_hdf5_file()Settings.to_json()Settings.to_json_file()Settings.to_json_string()Settings.update()Settings.update_raw()Settings.validate_required()Settings.values()
SettingsAreLockedSettingsAreLockedErrorShellSlaterDeterminantContainerSpinChannelStabilityResultStabilityResult.__init__()StabilityResult.empty()StabilityResult.external_eigenvaluesStabilityResult.external_eigenvectorsStabilityResult.external_size()StabilityResult.from_file()StabilityResult.from_hdf5_file()StabilityResult.from_json()StabilityResult.from_json_file()StabilityResult.get_external_eigenvalues()StabilityResult.get_external_eigenvectors()StabilityResult.get_internal_eigenvalues()StabilityResult.get_internal_eigenvectors()StabilityResult.get_smallest_eigenvalue()StabilityResult.get_smallest_eigenvalue_and_vector()StabilityResult.get_smallest_external_eigenvalue()StabilityResult.get_smallest_external_eigenvalue_and_vector()StabilityResult.get_smallest_internal_eigenvalue()StabilityResult.get_smallest_internal_eigenvalue_and_vector()StabilityResult.get_summary()StabilityResult.has_external_result()StabilityResult.has_internal_result()StabilityResult.internal_eigenvaluesStabilityResult.internal_eigenvectorsStabilityResult.internal_size()StabilityResult.is_external_stable()StabilityResult.is_internal_stable()StabilityResult.is_stable()StabilityResult.set_external_eigenvalues()StabilityResult.set_external_eigenvectors()StabilityResult.set_external_stable()StabilityResult.set_internal_eigenvalues()StabilityResult.set_internal_eigenvectors()StabilityResult.set_internal_stable()StabilityResult.summaryStabilityResult.to_file()StabilityResult.to_hdf5_file()StabilityResult.to_json()StabilityResult.to_json_file()
StructureStructure.__init__()Structure.atomic_symbolsStructure.calculate_nuclear_repulsion_energy()Structure.coordinatesStructure.element_to_nuclear_charge()Structure.element_to_symbol()Structure.elementsStructure.from_file()Structure.from_hdf5()Structure.from_hdf5_file()Structure.from_json()Structure.from_json_file()Structure.from_xyz()Structure.from_xyz_file()Structure.get_atom_coordinates()Structure.get_atom_element()Structure.get_atom_mass()Structure.get_atom_nuclear_charge()Structure.get_atom_symbol()Structure.get_atomic_symbols()Structure.get_coordinates()Structure.get_default_atomic_mass()Structure.get_default_nuclear_charge()Structure.get_elements()Structure.get_masses()Structure.get_nuclear_charges()Structure.get_num_atoms()Structure.get_summary()Structure.get_total_mass()Structure.get_total_nuclear_charge()Structure.is_empty()Structure.massesStructure.nuclear_charge_to_element()Structure.nuclear_charge_to_symbol()Structure.nuclear_chargesStructure.num_atomsStructure.summaryStructure.symbol_to_element()Structure.symbol_to_nuclear_charge()Structure.to_file()Structure.to_hdf5_file()Structure.to_json()Structure.to_json_file()Structure.to_xyz()Structure.to_xyz_file()Structure.total_mass
TimeEvolutionUnitaryTimeEvolutionUnitary.containerTimeEvolutionUnitary.__init__()TimeEvolutionUnitary.get_container_type()TimeEvolutionUnitary.get_container()TimeEvolutionUnitary.get_num_qubits()TimeEvolutionUnitary.to_json()TimeEvolutionUnitary.to_hdf5()TimeEvolutionUnitary.get_summary()TimeEvolutionUnitary.from_json()TimeEvolutionUnitary.from_hdf5()
TimeEvolutionUnitaryContainerWavefunctionWavefunction.__init__()Wavefunction.from_file()Wavefunction.from_hdf5_file()Wavefunction.from_json()Wavefunction.from_json_file()Wavefunction.get_active_determinant()Wavefunction.get_active_determinants()Wavefunction.get_active_num_electrons()Wavefunction.get_active_one_rdm_spin_dependent()Wavefunction.get_active_one_rdm_spin_traced()Wavefunction.get_active_orbital_occupations()Wavefunction.get_active_two_rdm_spin_dependent()Wavefunction.get_active_two_rdm_spin_traced()Wavefunction.get_coefficient()Wavefunction.get_coefficients()Wavefunction.get_container()Wavefunction.get_container_type()Wavefunction.get_orbitals()Wavefunction.get_single_orbital_entropies()Wavefunction.get_total_determinant()Wavefunction.get_total_determinants()Wavefunction.get_total_num_electrons()Wavefunction.get_total_orbital_occupations()Wavefunction.get_type()Wavefunction.has_one_rdm_spin_dependent()Wavefunction.has_one_rdm_spin_traced()Wavefunction.has_two_rdm_spin_dependent()Wavefunction.has_two_rdm_spin_traced()Wavefunction.is_complex()Wavefunction.norm()Wavefunction.orbitalsWavefunction.overlap()Wavefunction.size()Wavefunction.to_file()Wavefunction.to_hdf5_file()Wavefunction.to_json()Wavefunction.to_json_file()
WavefunctionContainerWavefunctionContainer.__init__()WavefunctionContainer.get_active_determinants()WavefunctionContainer.get_active_num_electrons()WavefunctionContainer.get_active_orbital_occupations()WavefunctionContainer.get_coefficient()WavefunctionContainer.get_orbital_occupations()WavefunctionContainer.get_orbitals()WavefunctionContainer.get_total_num_electrons()WavefunctionContainer.get_type()WavefunctionContainer.has_one_rdm_spin_dependent()WavefunctionContainer.has_one_rdm_spin_traced()WavefunctionContainer.has_two_rdm_spin_dependent()WavefunctionContainer.has_two_rdm_spin_traced()WavefunctionContainer.is_complex()WavefunctionContainer.norm()WavefunctionContainer.size()
WavefunctionTypeget_current_ciaaw_version()- Subpackages
- Submodules
- qdk_chemistry.phase_estimation package
- qdk_chemistry.plugins package
- qdk_chemistry.utils package