qiskit.chemistry.algorithms.pes_samplers.BOPESSampler

class BOPESSampler(gss, tolerance=0.001, bootstrap=True, num_bootstrap=None, extrapolator=None)

Class to evaluate the Born-Oppenheimer Potential Energy Surface (BOPES).

パラメータ

• gss (GroundStateSolver) – GroundStateSolver

• tolerance (float) – Tolerance desired for minimum energy.

• bootstrap (bool) – Whether to warm-start the solution of variational minimum eigensolvers.

• num_bootstrap (Optional[int]) – Number of previous points for extrapolation and bootstrapping. If None and a list of extrapolators is defined, the first two points will be used for bootstrapping. If no extrapolator is defined and bootstrap is True, all previous points will be used for bootstrapping.

• extrapolator (Optional[Extrapolator]) – Extrapolator objects that define space/window and method to extrapolate variational parameters.

例外

AquaError – If num_boostrap is an integer smaller than 2, or if num_boostrap is larger than 2 and the extrapolator is not an instance of WindowExtrapolator.

__init__(gss, tolerance=0.001, bootstrap=True, num_bootstrap=None, extrapolator=None)

パラメータ

• gss (GroundStateSolver) – GroundStateSolver

• tolerance (float) – Tolerance desired for minimum energy.

• bootstrap (bool) – Whether to warm-start the solution of variational minimum eigensolvers.

• num_bootstrap (Optional[int]) – Number of previous points for extrapolation and bootstrapping. If None and a list of extrapolators is defined, the first two points will be used for bootstrapping. If no extrapolator is defined and bootstrap is True, all previous points will be used for bootstrapping.

• extrapolator (Optional[Extrapolator]) – Extrapolator objects that define space/window and method to extrapolate variational parameters.

例外

AquaError – If num_boostrap is an integer smaller than 2, or if num_boostrap is larger than 2 and the extrapolator is not an instance of WindowExtrapolator.

Methods

__init__(gss[, tolerance, bootstrap, …])	type gss GroundStateSolver
sample(driver, points)	Run the sampler at the given points, potentially with repetitions.

sample(driver, points)

Run the sampler at the given points, potentially with repetitions.

パラメータ

• driver (BaseDriver) – BaseDriver specific for the problem. The driver should be based on a Molecule object that has perturbations to be varied.

• points (List[float]) – The points along the degrees of freedom to evaluate.

戻り値の型

BOPESSamplerResult

戻り値

BOPES Sampler Result

例外

AquaError – if the driver does not have a molecule specified.