Extract Hirshfels volume from FHI-aim output file to append in the last column of inputfile for Many body theory implemented in FHI-aim

Hirshfeld_extract

import sys
import subprocess
import os

##usage: python Hirshfeld_extract.py FHI-aim_outputfile

print "Writing to a file..."
f = open('hir.dat', 'w')
print "Name of the file:  ", f.name

file = open(sys.argv[1])
while True:
    line = file.readline()
    gap = line.strip("  |   ")
    tpl = line.split(":")
    if tpl[0] == "  |   Free atom volume        ":
        var1 = tpl[1]
    if tpl[0] == "  |   Hirshfeld volume        ":
        var2 = tpl[1]
        var3 = float(var2)/float(var1)
        print float(var1),  float(var2),  var3
        f.write ('%8f   %8f   %8f\n' % (float(var1),  float(var2),  var3) )
    if not line:
        break

print "Writing to a file finished."
f.close()

#After extracting run the command below
s = "cat hir.dat |tail -48 | awk '{print $3}' > relativeHirshfeld.dat"
subprocess.call(s, shell=True)

Extract the Hirshfeld volume from FHI-aim output file.