拟合德拜模型和电子比热的Python代码

Python

主程序

from scipy import optimize as op
import scipy.integrate
import matplotlib.pyplot as plt
import os
import numpy as np
from find_data import load_fulldata

k = 1.38e-23
N0 = 6.02e23
n = 7

datafile = r'D:\zhouhuibin\20210220_Lab\data\Bridgeman Co3Sn2-xInxS2\heat capacity\20201124_In0.82\0.82-HeatCap.dat'  
savepath = r'D:\zhouhuibin\20210220_Lab\data\Bridgeman Co3Sn2-xInxS2\heat capacity\20201124_In0.82'

def integrand(t):
    #return t
   return np.exp(t)*np.power(t,4)/np.power((np.exp(t)-1),2)

def C(T_all,T_D,r):
    C =  [9*n*k*N0*(T/T_D)**3*scipy.integrate.quad(integrand, 0.0, T_D/T)[0]+r*T for T in T_all]
    return C

#vcurve = np.vectorize(curve)
# vcurve = numpy.vectorize(curve, excluded=set([1]))

data = np.array(load_fulldata(datafile,'[Data]'))
T_raw = data[:,0]
C_raw = data[:,1]
popt, pcov = op.curve_fit(C, T_raw, C_raw)

print popt, pcov
y_fit = C(T_raw,popt[0],popt[1])


plt.clf()
plt.cla()
plt.plot(T_raw,C_raw,'bo',T_raw,y_fit,'r-')
plt.savefig(os.path.join(savepath,'fit_test.png'))
plt.show()

子程序

def load_fulldata(infilename, key_word):
# infilename should be a string enclosed by ''
    ifile = open (infilename,'r')  # open datafile
    lines= ifile.readlines()  #read data
    line_no = 0  # define line number
    found_string = False
    for line in lines:  # search for starting mark of data
        if key_word in line:
        #if 'Tableau' in line:
            print ('found in line '+ str(line_no))
            found_string = True
            break
        line_no += 1
    if not found_string:
        print ('string not found');
    if found_string:
        numbers = []  # define empty data matrix
        for line in lines[line_no+2:]:  #  iterate and check line from second row after starting mark
            line = line.replace(',',' ') # replace ',' with 'tab' key
            words = line.split()
            numbers_row = []
            for i1 in range(len(words)):
                number = float(words[i1])
                numbers_row.append(number)
            numbers.append(numbers_row)
        return numbers 
    ifile.close()