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qiskit.chemistry.algorithms.pes_samplers.PotentialBase.fit

abstract PotentialBase.fit(xdata, ydata, initial_vals=None, bounds_list=None)

Fits surface to data

Parameters

  • xdata (List[float]) – x data to be fitted

  • ydata (List[float]) – y data to be fitted

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

Return type

None