get_spread.py

#!/usr/bin/env python

# the eigenvalue file is of the form
# 1  1 1  -24.305 -24.305

import sys
import numpy as np
import random
from numpy import linalg as LA


inputFile = open(sys.argv[1],'r')  # this gives the projection of the HOMO onto each KS state

inputFile.readline()
inputFile.readline()

LHS_DFT = []

for line in inputFile.readlines():

    n, alpha = int(line.split()[0]) - 1, np.complex(float(line.split()[1]), float(line.split()[2]))
    LHS_DFT.append(alpha)

inputFile.close()

LHS_DFT = np.array(LHS_DFT, dtype=np.complex)


inputFile = open(sys.argv[2],'r')  # this gives the projection of the HOMO onto each KS state

inputFile.readline()
inputFile.readline()

RHS_DFT = []

diagonal_n = 0

for line in inputFile.readlines():

    n, alpha = int(line.split()[0]) - 1, np.complex(float(line.split()[1]), float(line.split()[2]))
    RHS_DFT.append(alpha)
    diagonal_n += 1

inputFile.close()

RHS_DFT = np.array(RHS_DFT, dtype=np.complex)

inputFile = open(sys.argv[3],'r')

eig_dft_array = []
eig_gw_array = []

iprime = []

for i in range(diagonal_n):
    line = inputFile.readline()
    eig_dft_array.append(float(line.split()[3]))
    eig_gw_array.append(float(line.split()[4]))
    
sum_dft = 0.
sum_gw = 0.

for i in range(diagonal_n):


    omega_dft = eig_dft_array[i]
    omega_gw = eig_gw_array[i]
        
    sum_dft += LHS_DFT[i]*omega_dft*np.conj(RHS_DFT[i])
    sum_gw +=  LHS_DFT[i]*omega_gw*np.conj(RHS_DFT[i])


inputFile.close()

print sum_dft