MorsePotential¶

class MorsePotential(molecule)[source]¶

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

Implements a 1D Morse potential.

Input units are Angstroms (distance between the two atoms), and output units are Hartrees (molecular energy).

Initializes the potential to the zero-function. fit() should be used afterwards to fit the potential to computed molecular energies.

Methods

`dissociation_energy`	Returns the calculated dissociation energy for the current fit.
`eval`	After fitting the data to the fit function, predict the energy at a point x.
`fit`	Fits a potential to computed molecular energies.
`fit_function`	Functional form of the potential.
`fundamental_frequency`	Returns the fundamental frequency for the current fit (in s^-1).
`get_equilibrium_geometry`	Returns the interatomic distance corresponding to minimal 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`	Returns the smallest molecular energy for the current fit.
`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`	Updates the underlying molecule.
`vibrational_energy_level`	Returns the n-th vibrational energy level for the current fit (in Hartrees).
`wave_number`	Returns the wave number for the current fit (in cm^-1).