PotentialBase¶

class PotentialBase(molecule)[source]¶

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

Class to hold prescribed 1D potentials (e.g. Morse/Harmonic) over a degree of freedom.

Methods

`dissociation_energy`	Returns the dissociation energy (scaled by ‘scaling’)
`eval`	After fitting the data to the fit function, predict the energy at a point x.
`fit`	Fits surface to data
`get_equilibrium_geometry`	Get the equilibrium energy.
`get_maximum_trusted_level`	Returns the maximum energy level for which the particular implementation still provides a good approximation of reality.
`get_minimal_energy`	Get the minimal energy.
`get_num_modes`	This (1D) potential represents a single vibrational mode
`get_trust_region`	The potential will usually be well-defined (even if not useful) for arbitrary x so we return a fairly large interval here.
`update_molecule`	Wipe state if molecule changes, and check validity of molecule for potential.
`vibrational_energy_level`	Returns the n-th vibrational energy level for a given mode.