qiskit.chemistry.algorithms.pes_samplers.BOPESSampler¶

class BOPESSampler(gss, tolerance=0.001, bootstrap=True, num_bootstrap=None, extrapolator=None)[source]¶

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

Parameters

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.

Raises

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)[source]¶

Parameters

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.

Raises

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)[source]¶

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

Parameters

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.

Return type

BOPESSamplerResult

Returns

BOPES Sampler Result

Raises

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