atomistics.workflows.evcurve.fit.fitfunction

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atomistics.workflows.evcurve.fit.fitfunction#

atomistics.workflows.evcurve.fit.fitfunction(parameters: Sequence[float], vol: ndarray, fittype: str = 'vinet') → ndarray[source]#

Fit the energy volume curve

Parameters:

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

  • vol (float/numpy.dnarray) – single volume or a vector of volumes as numpy array

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

Returns:

single energy as float or a vector of energies as numpy array

Return type:

(float/numpy.dnarray)

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