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