atomistics.workflows.evcurve.fit.fit_leastsq

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atomistics.workflows.evcurve.fit.fit_leastsq#

atomistics.workflows.evcurve.fit.fit_leastsq(p0: Sequence[float], datax: ndarray, datay: ndarray, fittype: str = 'vinet')[source]#

Least square fit

Parameters:

  • p0 (list) – [E0, B0, BP, V0] list of fit parameters

  • datax (float/numpy.dnarray) – volumes to fit

  • datay (float/numpy.dnarray) – energies corresponding to the volumes

  • fittype (str) – on of the following [‘birch’, ‘birchmurnaghan’, ‘murnaghan’, ‘pouriertarantola’, ‘vinet’]

Returns:

[E0, B0, BP, V0], [E0_err, B0_err, BP_err, V0_err]

Return type:

list

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