deeperwin.utils.fit_morse_potential

deeperwin.utils.fit_morse_potential(d, E, p0=None)[source]

Fits a morse potential to given energy data. :param d: array-like list of bondlengths :type d: list, np.array :param E: array-like list of energies for each bond-length :type E: list, np.array :param p0: Initial guess for parameters of morse potential. If set to None, parameters will be guessed based on data. :type p0: tuple