jdos.py

Author: Meng Wu

jdos.py

@@ -0,0 +1,21 @@
+#!/usr/bin/env python
+import numpy as np
+import io
+import os
+import sys
+
+omega_threshold=4.09;
+file=io.open("./jdos_Si.dat","rb");
+rawdata=np.genfromtxt(file,comments='#');
+omega=np.zeros((len(rawdata)),dtype='float');
+jdos=np.zeros((len(rawdata)),dtype='float');
+omega[:]=rawdata[:,0]
+jdos[:]=rawdata[:,1]
+file.close()
+
+omega_threshold_position=np.ravel(np.where(omega[:]==omega_threshold))[0];
+print("omega_threshold_position = ", omega_threshold_position)
+
+# manually calculate the integral by summation \sum w_i eps_2(w_i) Delta w_i
+area=np.trapz(jdos[0:omega_threshold_position+1],omega[0:omega_threshold_position+1]);
+print("area = ", area);