alphagruneisen.py 文件源码

def c_qv2(T,omega):
    x = omega * kb1 / T 
    expx = math.exp(-x)   # exponential term
    x2 = math.pow(x,2)

    return x2*K_BOLTZMANN_RY*expx/math.pow(expx-1.0,2)


################################################################################
# 
# This function computes the thermal expansions alpha using the Gruneisein 
# parameters
# more comments to be added
# First with min0, freq and grun T-independent
#
# More ibrav types to be implemented