eos.py 文件源码

def compute_beta(TT, minT):
    """
    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.
    """
    grad=np.gradient(np.array(minT))  # numerical derivatives with numpy
    betaT = np.array(grad)  # grad contains the derivatives with respect to T
                                # also convert to np.array format    
    return betaT/minT