EnergySurface1DSpline¶

class EnergySurface1DSpline[source]¶

Bases: qiskit.chemistry.algorithms.pes_samplers.potentials.potential_base.EnergySurfaceBase

A simple cubic spline interpolation for the potential energy surface.

A spline interpolation method for data fitting.

This allows for fitting BOPES sampler results or potential energy surfaces.

Methods

`eval`	After fitting the data to the fit function, predict the energy at a point x.
`fit`	Fits surface to data.
`get_equilibrium_geometry`	Returns the geometry for the minimal energy (scaled by ‘scaling’) Default units (scaling=1.0) are Angstroms.
`get_minimal_energy`	Returns the value of the minimal energy (scaled by ‘scaling’) Default units (scaling=1.0) are J/mol.
`get_trust_region`	Get the trust region.