qiskit.chemistry.algorithms.QEomEE
class QEomEE(operator, num_orbitals, num_particles, qubit_mapping='parity', two_qubit_reduction=True, active_occupied=None, active_unoccupied=None, is_eom_matrix_symmetric=True, se_list=None, de_list=None, z2_symmetries=None, untapered_op=None, aux_operators=None)
QEomEE algorithm (classical)
Parameters
- operator (
LegacyBaseOperator) – qubit operator - num_orbitals (
int) – total number of spin orbitals, has a min. value of 1. - num_particles (
Union[List[int],int]) – number of particles, if it is a list, the first number is alpha and the second number if beta. - qubit_mapping (
str) – qubit mapping type - two_qubit_reduction (
bool) – two qubit reduction is applied or not - active_occupied (
Optional[List[int]]) – list of occupied orbitals to include, indices are 0 to n where n is num particles // 2 - active_unoccupied (
Optional[List[int]]) – list of unoccupied orbitals to include, indices are 0 to m where m is (num_orbitals - num particles) // 2 - is_eom_matrix_symmetric (
bool) – is EoM matrix symmetric - se_list (
Optional[List[List[int]]]) – single excitation list, overwrite the setting in active space - de_list (
Optional[List[List[int]]]) – double excitation list, overwrite the setting in active space - z2_symmetries (
Optional[Z2Symmetries]) – represent the Z2 symmetries - untapered_op (
Optional[LegacyBaseOperator]) – if the operator is tapered, we need untapered operator to build element of EoM matrix - aux_operators (
Optional[List[LegacyBaseOperator]]) – Auxiliary operators to be evaluated at each eigenvalue
Raises
ValueError – invalid parameter
__init__
__init__(operator, num_orbitals, num_particles, qubit_mapping='parity', two_qubit_reduction=True, active_occupied=None, active_unoccupied=None, is_eom_matrix_symmetric=True, se_list=None, de_list=None, z2_symmetries=None, untapered_op=None, aux_operators=None)
Parameters
- operator (
LegacyBaseOperator) – qubit operator - num_orbitals (
int) – total number of spin orbitals, has a min. value of 1. - num_particles (
Union[List[int],int]) – number of particles, if it is a list, the first number is alpha and the second number if beta. - qubit_mapping (
str) – qubit mapping type - two_qubit_reduction (
bool) – two qubit reduction is applied or not - active_occupied (
Optional[List[int]]) – list of occupied orbitals to include, indices are 0 to n where n is num particles // 2 - active_unoccupied (
Optional[List[int]]) – list of unoccupied orbitals to include, indices are 0 to m where m is (num_orbitals - num particles) // 2 - is_eom_matrix_symmetric (
bool) – is EoM matrix symmetric - se_list (
Optional[List[List[int]]]) – single excitation list, overwrite the setting in active space - de_list (
Optional[List[List[int]]]) – double excitation list, overwrite the setting in active space - z2_symmetries (
Optional[Z2Symmetries]) – represent the Z2 symmetries - untapered_op (
Optional[LegacyBaseOperator]) – if the operator is tapered, we need untapered operator to build element of EoM matrix - aux_operators (
Optional[List[LegacyBaseOperator]]) – Auxiliary operators to be evaluated at each eigenvalue
Raises
ValueError – invalid parameter
Methods
__init__(operator, num_orbitals, num_particles) | type operatorLegacyBaseOperator |
compute_minimum_eigenvalue([operator, …]) | Computes minimum eigenvalue. |
run() | Execute the classical algorithm. |
supports_aux_operators() | Whether computing the expectation value of auxiliary operators is supported. |
Attributes
aux_operators | Returns the auxiliary operators. |
filter_criterion | returns the filter criterion if set |
operator | Return the operator. |
random | Return a numpy random. |
aux_operators
Returns the auxiliary operators.
Return type
Optional[List[Optional[OperatorBase]]]
compute_minimum_eigenvalue
compute_minimum_eigenvalue(operator=None, aux_operators=None)
Computes minimum eigenvalue. Operator and aux_operators can be supplied here and if not None will override any already set into algorithm so it can be reused with different operators. While an operator is required by algorithms, aux_operators are optional. To ‘remove’ a previous aux_operators array use an empty list here.
Parameters
- operator (
Union[OperatorBase,LegacyBaseOperator,None]) – If not None replaces operator in algorithm - aux_operators (
Optional[List[Union[OperatorBase,LegacyBaseOperator,None]]]) – If not None replaces aux_operators in algorithm
Return type
MinimumEigensolverResult
Returns
MinimumEigensolverResult
filter_criterion
returns the filter criterion if set
Return type
Optional[Callable[[Union[List, ndarray], float, Optional[List[float]]], bool]]
operator
Return the operator.
Return type
Optional[OperatorBase]
random
Return a numpy random.
run
run()
Execute the classical algorithm.
Returns
results of an algorithm.
Return type
dict
supports_aux_operators
classmethod supports_aux_operators()
Whether computing the expectation value of auxiliary operators is supported.
If the minimum eigensolver computes an eigenstate of the main operator then it can compute the expectation value of the aux_operators for that state. Otherwise they will be ignored.
Return type
bool
Returns
True if aux_operator expectations can be evaluated, False otherwise