qiskit.chemistry.algorithms.AdaptVQE

class AdaptVQE(transformation, solver, threshold=1e-05, delta=1, max_iterations=None)

A ground state calculation employing the AdaptVQE algorithm.

매개변수

• transformation (FermionicTransformation) – a fermionic driver to operator transformation strategy.

• solver (MinimumEigensolverFactory) – a factory for the VQE solver employing a UCCSD variational form.

• threshold (float) – the energy convergence threshold. It has a minimum value of 1e-15.

• delta (float) – the finite difference step size for the gradient computation. It has a minimum value of 1e-5.

• max_iterations (Optional[int]) – the maximum number of iterations of the AdaptVQE algorithm.

__init__(transformation, solver, threshold=1e-05, delta=1, max_iterations=None)

매개변수

• transformation (FermionicTransformation) – a fermionic driver to operator transformation strategy.

• solver (MinimumEigensolverFactory) – a factory for the VQE solver employing a UCCSD variational form.

• threshold (float) – the energy convergence threshold. It has a minimum value of 1e-15.

• delta (float) – the finite difference step size for the gradient computation. It has a minimum value of 1e-5.

• max_iterations (Optional[int]) – the maximum number of iterations of the AdaptVQE algorithm.

Methods

__init__(transformation, solver[, …])	type transformation FermionicTransformation
evaluate_operators(state, operators)	Evaluates additional operators at the given state.
returns_groundstate()	Whether the eigensolver returns the ground state or only ground state energy.
solve(driver[, aux_operators])	Computes the ground state.

Attributes

solver	Returns the minimum eigensolver or factory.
transformation	Returns the transformation used to obtain a qubit operator from the molecule.

evaluate_operators(state, operators)

Evaluates additional operators at the given state.

매개변수

• state (Union[str, dict, Result, list, ndarray, Statevector, QuantumCircuit, Instruction, OperatorBase]) – any kind of input that can be used to specify a state. See also StateFn for more details.

• operators (Union[WeightedPauliOperator, OperatorBase, list, dict]) – either a single, list or dictionary of WeightedPauliOperator``s or any kind of operator implementing the ``OperatorBase.

반환 형식

Union[float, List[float], Dict[str, List[float]]]

반환값

The expectation value of the given operator(s). The return type will be identical to the format of the provided operators.

returns_groundstate()

Whether the eigensolver returns the ground state or only ground state energy.

반환 형식

bool

solve(driver, aux_operators=None)

Computes the ground state.

매개변수

• driver (BaseDriver) – a chemistry driver.

• aux_operators (Union[List[FermionicOperator], List[BosonicOperator], None]) – Additional auxiliary FermionicOperator instances to evaluate at the ground state.

예외

AquaError – if a solver other than VQE or a variational form other than UCCSD is provided or if the algorithm finishes due to an unforeseen reason.

반환 형식

Union[ElectronicStructureResult, VibronicStructureResult]

반환값

An AdaptVQEResult which is an ElectronicStructureResult but also includes runtime information about the AdaptVQE algorithm like the number of iterations, finishing criterion, and the final maximum gradient.

property solver

Returns the minimum eigensolver or factory.

반환 형식

Union[MinimumEigensolver, MinimumEigensolverFactory]

property transformation

Returns the transformation used to obtain a qubit operator from the molecule.

반환 형식

Transformation