atomistics.workflows.evcurve.fit.fit_leastsq_eos

atomistics.workflows.evcurve.fit.fit_leastsq_eos#

atomistics.workflows.evcurve.fit.fit_leastsq_eos(volume_lst: ndarray, energy_lst: ndarray, fittype: str = 'birchmurnaghan')[source]#

Internal helper function for the least square fit

Parameters:

  • volume_lst (list/numpy.dnarray/None) – vector of volumes

  • energy_lst (list/numpy.dnarray/None) – vector of energies

  • 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