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qiskit.chemistry.algorithms.pes_samplers.HarmonicPotential.fit

HarmonicPotential.fit(xdata, ydata, initial_vals=None, bounds_list=None)[source]

Fits a potential to computed molecular energies.

Parameters

  • xdata (List[float]) – interatomic distance points (Angstroms)

  • ydata (List[float]) – molecular energies (Hartrees)

  • initial_vals (Optional[List[float]]) – Initial values for fit parameters. None for default. Order of parameters is k, r_0 and m_shift (see fit_function implementation)

  • bounds_list (Optional[Tuple[List[float], List[float]]]) – Bounds for the fit parameters. None for default. Order of parameters is k, r_0 and m_shift (see fit_function implementation)

Return type

None