#!/usr/bin/python #======================================================================================== # Script for getting the transition dipole moments # (c) Aleksey A. Kocherzhenko, April 21, 2016 #======================================================================================== # Imports import sys import math #======================================================================================== def main(): #======================================================================================== # Read in excited state info from file flag = 0 namelist = sys.argv[1].split('_') setsize = namelist[1] setnum = namelist[2] monomer = namelist[3] for line in open(sys.argv[1]): info = line.split() if "electric" in info: flag += 1 elif flag == 1: flag += 1 elif flag == 2: X = info[1] Y = info[2] Z = info[3] # print '{:>8} {:>20} {:>20} {:>20}'.format(monomer, X, Y, Z) print setsize, setnum, monomer, X, Y, Z return 0 main()