cms.integration.debye_function のソースコード

import sys
import random
from math import exp
import numpy as np
from scipy import integrate             # 数値積分関数 integrateを読み込む
from matplotlib import pyplot as plt

"""
Calculate Debye function fD(y).
Mol const. V heat capacity: CV = 3R * fD(TD/T), where TD is the Debye temperature.
"""

# Debye Temperature
TD = 300.0 # K

# Calculate T range
Tmin  = 0.0
Tmax  = 400.0
Tstep = 10.0


# 被積分関数を定義


def func(x):
    expx = exp(x)
    expx1 = expx - 1.0
    return pow(x, 4) * expx / expx1 / expx1





def main():
# Treat argments
    argv = sys.argv
    if len(argv) == 1:
        print("Usage: python debye_function.py TD Tmin Tmax Tstep")
        print("  e.g.: pythnon debye_function.py 300 0 500 10")
        exit()

    if len(argv) >= 2:
        TD   = float(argv[1])
    if len(argv) >= 3:
        Tmin = float(argv[2])
    if len(argv) >= 4:
        Tmax = float(argv[3])
    if len(argv) >= 5:
        Tstep = float(argv[4])

    T = []
    fD = []
    nT = int((Tmax - Tmin) / Tstep) + 1
    print("  T(K)   T/TD   integ  fD(T/TD)")
    for i in range(nT):
        Ti = Tmin + i * Tstep
        T.append(Ti)
# 温度が 0 K のときは y=>∞ となって計算できないので、極限値 0 を与える
        if Ti <= 0.0:
            y = 0.0
            fD.append(0.0)
            integ = 0.0
        else:
            y = TD / Ti
            ret = integrate.quad(func, 0.0, y)
            integ = ret[0]
            fD.append(3.0 / pow(y, 3) * integ)
        print("%6.1f\t%6.4f\t%12.6g\t%8.4f" % (Ti, y, integ, fD[i]))

#=============================
# グラフの表示
#=============================
    fig = plt.figure()

    ax1 = fig.add_subplot(1, 1, 1)
    ax1.plot(T, fD)
    ax1.plot([Tmin, Tmax], [1.0, 1.0], color = 'red', linestyle = 'dashed', linewidth = 0.5)
    ax1.plot([TD, TD], [0.0, 1.1], color = 'red', linestyle = 'dashed', linewidth = 0.5)
    ax1.set_title('Debye function (TD=%g K)' % (TD))
    ax1.set_xlabel("T (K)")
    ax1.set_ylabel("fD(TD/T)")
    ax1.set_xlim([Tmin, Tmax])
    ax1.set_ylim([0, 1.1])
    plt.pause(0.1)

    print("Press ENTER to exit>>", end = '')
    input()



if __name__ == '__main__':
    main()