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BOPESSampler

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

Bases: object

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.

Methods

sample

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