eos.py 文件源码

def compute_beta_splines(TT, minT, splinesoptions={}):
    """
    This function computes the volumetric thermal expansion as a numerical
    derivative of the volume as a function of temperature V(T) given in the
    input array *minT*. This array can obtained
    from the free energy minimization which should be done before.
    This function uses splines for smoothing the derivative.
    """

    betaT = np.zeros(len(TT))

    x = np.array(TT)
    y0 = np.array(minT)

    if (splinesoptions == {}):
        tck0 = interpolate.splrep(x, y0)
    else:
        tck0 = interpolate.splrep(x, y0, k=splinesoptions['k0'], s=splinesoptions['s0'])

    ynew0 = interpolate.splev(x, tck0, der=0)
    betaT = interpolate.splev(x, tck0, der=1)

    return betaT/minT