qiskit.chemistry.core.Hamiltonian
class Hamiltonian(transformation=<TransformationType.FULL: 'full'>, qubit_mapping=<QubitMappingType.PARITY: 'parity'>, two_qubit_reduction=True, freeze_core=False, orbital_reduction=None, z2symmetry_reduction=None)
A molecular Hamiltonian operator, representing the energy of the electrons and nuclei in a molecule.
Parameters
- transformation (
TransformationType) – full or particle_hole - qubit_mapping (
QubitMappingType) – jordan_wigner, parity or bravyi_kitaev - two_qubit_reduction (
bool) – Whether two qubit reduction should be used, when parity mapping only - freeze_core (
bool) – Whether to freeze core orbitals when possible - orbital_reduction (
Optional[List[int]]) – Orbital list to be frozen or removed - z2symmetry_reduction (
Union[str,List[int],None]) – If z2 symmetry reduction should be applied to resulting qubit operators that are computed. For each symmetry detected the operator will be split in two where each requires one qubit less for computation. So for example 3 symmetries will split in the original operator into 8 new operators each requiring 3 less qubits. Now only one of these operators will have the ground state and be the correct symmetry sector needed for the ground state. Setting ‘auto’ will use an automatic computation of the correct sector. If from other experiments, with the z2symmetry logic, the sector is known, then the tapering values of that sector can be provided (a list of int of values -1, and 1). The default is None meaning no symmetry reduction is done. Note that dipole and other operators such as spin, num particles etc are also symmetry reduced according to the symmetries found in the main operator if this operator commutes with the main operator symmetry. If it does not then the operator will be discarded since no meaningful measurement can take place.
Raises
QiskitChemistryError – Invalid symmetry reduction
__init__
__init__(transformation=<TransformationType.FULL: 'full'>, qubit_mapping=<QubitMappingType.PARITY: 'parity'>, two_qubit_reduction=True, freeze_core=False, orbital_reduction=None, z2symmetry_reduction=None)
Parameters
- transformation (
TransformationType) – full or particle_hole - qubit_mapping (
QubitMappingType) – jordan_wigner, parity or bravyi_kitaev - two_qubit_reduction (
bool) – Whether two qubit reduction should be used, when parity mapping only - freeze_core (
bool) – Whether to freeze core orbitals when possible - orbital_reduction (
Optional[List[int]]) – Orbital list to be frozen or removed - z2symmetry_reduction (
Union[str,List[int],None]) – If z2 symmetry reduction should be applied to resulting qubit operators that are computed. For each symmetry detected the operator will be split in two where each requires one qubit less for computation. So for example 3 symmetries will split in the original operator into 8 new operators each requiring 3 less qubits. Now only one of these operators will have the ground state and be the correct symmetry sector needed for the ground state. Setting ‘auto’ will use an automatic computation of the correct sector. If from other experiments, with the z2symmetry logic, the sector is known, then the tapering values of that sector can be provided (a list of int of values -1, and 1). The default is None meaning no symmetry reduction is done. Note that dipole and other operators such as spin, num particles etc are also symmetry reduced according to the symmetries found in the main operator if this operator commutes with the main operator symmetry. If it does not then the operator will be discarded since no meaningful measurement can take place.
Raises
QiskitChemistryError – Invalid symmetry reduction
Methods
__init__([transformation, qubit_mapping, …]) | type transformationTransformationType |
process_algorithm_result(algo_result) | Takes the algorithm result and processes it as required, e.g. |
run(qmolecule) | run method |
Attributes
INFO_NUM_ORBITALS | |
INFO_NUM_PARTICLES | |
INFO_TWO_QUBIT_REDUCTION | |
INFO_Z2SYMMETRIES | |
molecule_info | returns molecule info |
molecule_info
returns molecule info
process_algorithm_result
process_algorithm_result(algo_result)
Takes the algorithm result and processes it as required, e.g. by combination of any parts that were classically computed, for the final result.
Parameters
algo_result (Union[dict, MinimumEigensolverResult, EigensolverResult]) – Result from algorithm
Return type
Union[Tuple[List[str], dict], MolecularGroundStateResult, MolecularExcitedStatesResult]
Returns
Final chemistry result computed from the algorithm result
run
run(qmolecule)
run method
Return type
Tuple[WeightedPauliOperator, List[WeightedPauliOperator]]