qiskit.chemistry.algorithms.pes_samplers.PCAExtrapolator.extrapolate

PCAExtrapolator.extrapolate(points, param_dict)

Extrapolate at specified point of interest given a set of variational parameters. This method transforms the parameters in PCA space before performing the internal extrapolation. The parameters are transformed back to regular space after extrapolation.

Parameters

• points (List[float]) – List of point(s) to be used for extrapolation. Can represent some degree of freedom, ex, interatomic distance.

• param_dict (Optional[Dict[float, List[float]]]) – Dictionary of variational parameters. Each key is the point

• the value is a list of the variational parameters. (and) –

Return type

Dict[float, List[float]]

Returns

Dictionary of variational parameters for extrapolated point(s).