qamuy.chemistry package#

Module contents#

class qamuy.chemistry.AlgorithmForFindingExcitedStates(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

QEOM = 2#
QSE = 1#
UNKNOWN = 0#
class qamuy.chemistry.Ansatz(_mapping=None, **kwargs)#
class EntanglementPatternType(value)#

An enumeration.

CIRCULAR = 1#
LINEAR = 0#
class Type(value)#

An enumeration.

FERMIONIC_ADAPTIVE = 5#
HARDWARE_EFFICIENT = 1#
QUBIT_ADAPTIVE = 6#
SYMMETRY_PRESERVING = 2#
UCCD = 3#
UCCSD = 4#
UNKNOWN = 0#
class qamuy.chemistry.AtomBasis(_mapping=None, **kwargs)#
class qamuy.chemistry.BandStructureEnergyValue(_mapping=None, **kwargs)#
class qamuy.chemistry.BandStructureEnergyValueList(_mapping=None, **kwargs)#
class qamuy.chemistry.BandStructureParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.Cas(_mapping=None, **kwargs)#
class qamuy.chemistry.CircuitInformation(_mapping=None, **kwargs)#
class qamuy.chemistry.Complex(_mapping=None, **kwargs)#
class qamuy.chemistry.CostFunction(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

CVAR = 3#
GIBBS = 4#
NONE = 0#
SIMPLE = 2#
class qamuy.chemistry.CostHistory(_mapping=None, **kwargs)#
class qamuy.chemistry.Derivative(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

ANALYTICAL = 1#
ANALYTICAL_PYSCF = 5#
ANALYTICAL_QAMUY = 6#
HAMILTONIAN_ANALYTICAL = 4#
HAMILTONIAN_NUMERICAL = 3#
NUMERICAL = 2#
UNKNOWN = 0#
class qamuy.chemistry.DeviceArgs(_mapping=None, **kwargs)#
class qamuy.chemistry.Differential(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

ANALYTICAL = 1#
NUMERICAL = 2#
UNKNOWN = 0#
class qamuy.chemistry.DipoleMomentParameter(_mapping=None, **kwargs)#
class qamuy.chemistry.DipoleMomentParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.DipoleMomentValue(_mapping=None, **kwargs)#
class qamuy.chemistry.DipoleMomentValueList(_mapping=None, **kwargs)#
class qamuy.chemistry.EnergyHistory(_mapping=None, **kwargs)#
class qamuy.chemistry.EnergyParameter(_mapping=None, **kwargs)#
class qamuy.chemistry.EnergyParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.EnergyValue(_mapping=None, **kwargs)#
class qamuy.chemistry.EnergyValueList(_mapping=None, **kwargs)#
class qamuy.chemistry.Error(_mapping=None, **kwargs)#
class qamuy.chemistry.EstimatedExecutionTime(_mapping=None, **kwargs)#
class qamuy.chemistry.EvaluatedProperty(_mapping=None, **kwargs)#
class qamuy.chemistry.FermionQubitMapping(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

BRAVYI_KITAEV = 2#
JORDAN_WIGNER = 1#
SYMMETRY_CONSERVING_BRAVYI_KITAEV = 3#
UNKNOWN = 0#
class qamuy.chemistry.FrequencyNormalModePair(_mapping=None, **kwargs)#
class qamuy.chemistry.GeometryOptimization(_mapping=None, **kwargs)#
class qamuy.chemistry.GeometryOptimizationResult(_mapping=None, **kwargs)#
class qamuy.chemistry.GradientParameter(_mapping=None, **kwargs)#
class qamuy.chemistry.GradientParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.GradientValue(_mapping=None, **kwargs)#
class qamuy.chemistry.GradientValueList(_mapping=None, **kwargs)#
class qamuy.chemistry.HFResult(_mapping=None, **kwargs)#
class qamuy.chemistry.HamiltonianGeneration(_mapping=None, **kwargs)#
class qamuy.chemistry.HessianParameter(_mapping=None, **kwargs)#
class qamuy.chemistry.HessianParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.HessianValue(_mapping=None, **kwargs)#
class qamuy.chemistry.HessianValueList(_mapping=None, **kwargs)#
class qamuy.chemistry.IBMQProvider(_mapping=None, **kwargs)#
class qamuy.chemistry.MCSCFExcitedState(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

STATE_AVERAGED = 1#
STATE_SPECIFIC = 2#
UNSPECIFIED = 0#
class qamuy.chemistry.MeasurementErrorMitigationParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.Mitigation(_mapping=None, **kwargs)#
class qamuy.chemistry.MolecularOrbital(_mapping=None, **kwargs)#
class qamuy.chemistry.MolecularOrbitalData(_mapping=None, **kwargs)#
class Format(value)#

An enumeration.

MOLDEN = 1#
NONE = 0#
class qamuy.chemistry.Molecule(_mapping=None, **kwargs)#
class Geometry(_mapping=None, **kwargs)#
class MolecularCoordinate(value)#

An enumeration.

CARTESIAN = 0#
Z_MATRIX = 1#
class qamuy.chemistry.MoleculeResult(_mapping=None, **kwargs)#
class qamuy.chemistry.MultiplicityParameter(_mapping=None, **kwargs)#
class qamuy.chemistry.MultiplicityParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.MultiplicityValue(_mapping=None, **kwargs)#
class qamuy.chemistry.MultiplicityValueList(_mapping=None, **kwargs)#
class qamuy.chemistry.NonAdiabaticCouplingParameter(_mapping=None, **kwargs)#
class qamuy.chemistry.NonAdiabaticCouplingParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.NonAdiabaticCouplingValue(_mapping=None, **kwargs)#
class qamuy.chemistry.NonAdiabaticCouplingValueList(_mapping=None, **kwargs)#
class qamuy.chemistry.NumElectronsParameter(_mapping=None, **kwargs)#
class qamuy.chemistry.NumElectronsParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.NumElectronsValue(_mapping=None, **kwargs)#
class qamuy.chemistry.NumElectronsValueList(_mapping=None, **kwargs)#
class qamuy.chemistry.ObservableGrouping(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

BITWISE_COMMUTING = 0#
NO_GROUPING = 1#
class qamuy.chemistry.Optimizer(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

BFGS = 1#
BFGS_FTOL = 12#
CG = 6#
COBYLA = 9#
L_BFGS_B = 2#
NELDER_MEAD = 4#
NEWTON_CG = 7#
NFT = 3#
POWELL = 5#
SGD = 11#
SLSQP = 10#
TNC = 8#
UNKNOWN = 0#
class qamuy.chemistry.OrbitalOptimization(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

NONE = 0#
STATE_AVERAGED = 1#
STATE_SPECIFIC = 2#
class qamuy.chemistry.OscillatorStrengthParameter(_mapping=None, **kwargs)#
class qamuy.chemistry.OscillatorStrengthParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.OscillatorStrengthValue(_mapping=None, **kwargs)#
class qamuy.chemistry.OscillatorStrengthValueList(_mapping=None, **kwargs)#
class qamuy.chemistry.OutputMetadata(_mapping=None, **kwargs)#
class qamuy.chemistry.OverlapValue(_mapping=None, **kwargs)#
class qamuy.chemistry.OverlapValueList(_mapping=None, **kwargs)#
class qamuy.chemistry.PeriodicSystem(_mapping=None, **kwargs)#
class Geometry(_mapping=None, **kwargs)#
class qamuy.chemistry.PostHFLog(_mapping=None, **kwargs)#
class qamuy.chemistry.PostHFMethod(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

CASCI = 4#
CASSCF = 5#
CCSD = 3#
CISD = 2#
FCI = 6#
MP2 = 1#
UNKNOWN = 0#
class qamuy.chemistry.PostHFResult(_mapping=None, **kwargs)#
class qamuy.chemistry.PropertyMetadata(_mapping=None, **kwargs)#
class qamuy.chemistry.QamuyChemistryInput(_mapping=None, **kwargs)#
class qamuy.chemistry.QamuyChemistryOutput(_mapping=None, **kwargs)#
class qamuy.chemistry.QuantumDevice(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

AWS_IONQ = 5#
AWS_RIGETTI = 4#
EXACT_SIMULATOR = 1#
IBM = 3#
SAMPLING_SIMULATOR = 2#
UNKNOWN = 0#
class qamuy.chemistry.QuantumDeviceResult(_mapping=None, **kwargs)#
class qamuy.chemistry.QuantumResources(_mapping=None, **kwargs)#
class qamuy.chemistry.Randomness(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

GAUSSIAN = 1#
NONE = 0#
UNIFORM = 2#
class qamuy.chemistry.ReferenceState(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

CIS = 5#
COMPUTATIONAL_BASIS = 1#
RHF = 2#
ROHF = 4#
UHF = 3#
UNKNOWN = 0#
class qamuy.chemistry.ResourceConstraint(_mapping=None, **kwargs)#
class qamuy.chemistry.SamplingInformation(_mapping=None, **kwargs)#
class qamuy.chemistry.SamplingStrategy(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

AS_PER_OPTIMIZER = 4#
CONSTANT = 0#
UNIFORM = 1#
WEIGHTED = 2#
WEIGHTED_RANDOM = 3#
class qamuy.chemistry.Solver(_mapping=None, **kwargs)#
class Type(value)#

An enumeration.

MCVQE = 3#
PROPERTY_EVAL = 5#
SSVQE = 2#
UNKNOWN = 0#
VQD = 4#
VQE = 1#
class qamuy.chemistry.SpinState(_mapping=None, **kwargs)#
class qamuy.chemistry.SzNumberParameter(_mapping=None, **kwargs)#
class qamuy.chemistry.SzNumberParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.SzNumberValue(_mapping=None, **kwargs)#
class qamuy.chemistry.SzNumberValueList(_mapping=None, **kwargs)#
class qamuy.chemistry.TargetChemicalProperty(_mapping=None, **kwargs)#
class qamuy.chemistry.TargetSolverProperty(_mapping=None, **kwargs)#
class qamuy.chemistry.TransitionDipoleMomentParameter(_mapping=None, **kwargs)#
class qamuy.chemistry.TransitionDipoleMomentParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.TransitionDipoleMomentValue(_mapping=None, **kwargs)#
class qamuy.chemistry.TransitionDipoleMomentValueList(_mapping=None, **kwargs)#
class qamuy.chemistry.VQELog(_mapping=None, **kwargs)#
class qamuy.chemistry.VibrationalAnalysisParameter(_mapping=None, **kwargs)#
class qamuy.chemistry.VibrationalAnalysisParameterList(_mapping=None, **kwargs)#
class qamuy.chemistry.VibrationalAnalysisValue(_mapping=None, **kwargs)#
class qamuy.chemistry.VibrationalAnalysisValueList(_mapping=None, **kwargs)#
qamuy.chemistry.cas(active_ele=None, active_orb=None, cas_list=None)#

Create an object representing a complete active space.

パラメータ:
  • active_ele (int) -- Number of electrons in the active space.

  • active_orb (int) -- Number of orbitals in the active space.

  • cas_list (list<int>) -- List of orbital indices in the active space.

戻り値:

A Cas object.

qamuy.chemistry.cas_periodic_system(active_ele=None, active_orb=None)#

Create an object representing a complete active space.

パラメータ:
  • active_ele (int) -- Number of electrons in the active space for a cell.

  • active_orb (int) -- Number of orbitals in the active space for a k-point.

戻り値:

A Cas object.

qamuy.chemistry.geometry_to_xyz(geometry, vib_mode=None)#

Convert molecular geometry to a string of xyz format.

パラメータ:
  • geometry -- A Molecule.Geometry object.

  • vib_mode (optional) -- A list of displacements of each nucleus specifying a vibration mode, whose length is 3 * n_atoms, e.g., [0., 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8] for water molecule

戻り値:

A string of xyz format.

qamuy.chemistry.get_cost_history(vqe_log, state=None)#

Extract a history of the cost function in VQE as a list. For a non-VQD solver, state argument should not be passed since there is always only one cost history. For VQD, state argument should be passed to specify which cost history to extract.

パラメータ:
  • vqe_log -- A VQELog object.

  • state (Optional[int]) -- (Only for VQD) The state index for which a cost history is extracted.

戻り値:

A list containing a history of cost function value.

qamuy.chemistry.get_energy_history_for_state(vqe_log, state=0)#

Extract a history of energy of a state in VQE as a list.

パラメータ:
  • vqe_log -- A VQELog object.

  • state (int) -- The index of a state for which the energy history it extracted.

戻り値:

A list containing a history of energy value for the specified state.

qamuy.chemistry.get_evaluated_properties(result, property_name)#

Extract evaluated property values from a quantum/post-HF result object.

パラメータ:
  • result -- A QuantumDeviceResult or PostHFResult object.

  • property_name (str) -- The name of a property to extract.

戻り値:

A list of objects containing values for the specified property, typically contains a list of property values and metadata.

qamuy.chemistry.get_evaluated_properties_for_state(result, property_name, state=0)#

Extract evaluated property values for a state from a quantum/post-HF result object.

パラメータ:
  • result -- A QuantumDeviceResult or PostHFResult object.

  • property_name (str) -- The name of a property to extract.

  • state (int) -- The index of a state for a property value to be extracted.

戻り値:

A list of objects containing a value for the specified property for the specified state, typically contains the state index, the property value and its sample standard deviation.

qamuy.chemistry.get_evaluated_properties_for_state_pair(result, property_name, state_pair)#

Extract evaluated property values for a state pair from a quantum/post-HF result object.

パラメータ:
  • result -- A QuantumDeviceResult or PostHFResult object.

  • property_name (str) -- The name of a property to extract.

  • state_pair (Iterable[int]) -- A pair of indices of the state pair for the property value to be extracted.

戻り値:

A list of objects containing a value for the specified property for the specified state pair, typically contains the state pair, the property value and its sample standard deviation.

qamuy.chemistry.get_evaluated_property(result, property_name)#

Extract evaluated property values from a quantum/post-HF result object.

パラメータ:
  • result -- A QuantumDeviceResult or PostHFResult object.

  • property_name (str) -- The name of a property to extract.

戻り値:

An object containing values for the specified property, typically contains a list of property values and metadata.

qamuy.chemistry.get_evaluated_property_for_state(result, property_name, state=0)#

Extract an evaluated property value for a state from a quantum/post-HF result object.

パラメータ:
  • result -- A QuantumDeviceResult or PostHFResult object.

  • property_name (str) -- The name of a property to extract.

  • state (int) -- The index of a state for a property value to be extracted.

戻り値:

An object containing a value for the specified property for the specified state, typically contains the state index, the property value and its sample standard deviation.

qamuy.chemistry.get_evaluated_property_for_state_pair(result, property_name, state_pair)#

Extract an evaluated property value for a state pair from a quantum/post-HF result object.

パラメータ:
  • result -- A QuantumDeviceResult or PostHFResult object.

  • property_name (str) -- The name of a property to extract.

  • state_pair (Iterable[int]) -- A pair of indices of the state pair for the property value to be extracted.

戻り値:

An object containing a value for the specified property for the specified state pair, typically contains the state pair, the property value and its sample standard deviation.

qamuy.chemistry.get_optimized_geometry(geo_result)#

Extract an object representing optimized geometry of molecule.

パラメータ:

geo_result -- A GeometryOptimizationResult object.

戻り値:

A Molecule.Geometry object.

qamuy.chemistry.mitigation(mitigation_type, **kwargs)#

Create an object representing parameters of a mitigation to be used. See a description of mitigation in the reference page of input data for detail.

パラメータ:
  • mitigation_type (str) -- An identifier of the mitigation method. (e.g. "measurement_error")

  • kwargs -- Keyword arguments necessary for each mitigation.

戻り値:

A Mitigation object, which can be put into quantum_device.mitigation attribute.

qamuy.chemistry.molecule_geometry(atoms, coordinates, geometry_format='CARTESIAN')#

Create an object representing geometry of a molecule.

パラメータ:
  • atoms -- A list of nuclei that make up the molecule.

  • coordinates -- A list of coordinates of the nuclei specifying a molecular structure, or a list of such lists specifying multiple molecular structure.

  • geometry_format -- A notation in which the coordinates are described. Possible values are CARTESIAN (default) and Z_MATRIX.

戻り値:

A Molecule.Geometry object, which can be substituted in target_molecule.geometry attribute.

qamuy.chemistry.molecule_geometry_from_xyz(xyz)#

Create an object representing geometry of a molecule from a string of xyz format. See https://en.wikipedia.org/wiki/XYZ_file_format

パラメータ:

xyz -- A string of xyz format.

戻り値:

A Molecule.Geometry object, which can be substituted in target_molecule.geometry attribute.

qamuy.chemistry.output_chemical_property(target, **kwargs)#

Create an object representing parameters of a chemical property to be calculated. See a description of each target property in the reference page of input data for detail.

パラメータ:
  • target (str) -- An identifier of the target property. (e.g. "energy", "dipole_moment", etc.)

  • kwargs -- Keyword arguments necessary for each target property.

戻り値:

A TargetChemicalProperty object, which can be put into output_chemical_properties attribute.

qamuy.chemistry.periodic_system_geometry(atoms, coordinates, trans_vector, kpt_grid_shape)#

Create an object representing geometry of a periodic system.

パラメータ:
  • atoms -- A list of nuclei that make up a cell of a periodic system.

  • coordinates -- A list of coordinates of the nuclei specifying a priodic system, or a list of such lists specifying multiple structures.

  • trans_vector -- Translation vectors that characterize a periodic boundary condition.

  • kpt_grid_shape -- The numbers of k points for each axis of the reciprocal space.

戻り値:

A PeriodicSystem.Geometry object, which can be substituted in target_periodic_system.geometry attribute.

qamuy.chemistry.spin_state(state, multiplicity, sz)#

Create an object representing a spin state for a reference state.

パラメータ:
  • state (int) -- The index of a reference state.

  • multiplicity (int) -- The multiplicity of a reference state.

  • sz (float) -- The value of z component of the total spin of a reference state.

戻り値:

A SpinState object.