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#!/usr/bin/env python
# -*- coding: utf-8 -*-
#
# Copyright (c) 2017, the cclib development team
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.
from __future__ import print_function
import logging
from argparse import ArgumentParser
from cclib.io import ccread
from cclib.method import CDA
def main():
parser = ArgumentParser()
parser.add_argument("file1", help="logfile containing the supermolecule")
parser.add_argument("file2", help="logfile containing the first fragment")
parser.add_argument("file3", help="logfile containing the second fragment")
args = parser.parse_args()
loglevel = logging.ERROR
data1 = ccread(args.file1, loglevel=loglevel)
data2 = ccread(args.file2, loglevel=loglevel)
data3 = ccread(args.file3, loglevel=loglevel)
fa = CDA(data1, None, loglevel)
retval = fa.calculate([data2, data3])
if retval:
print("Charge decomposition analysis of {}\n".format(args.file1))
if len(data1.homos) == 2:
print("ALPHA SPIN:")
print("===========")
print(" MO# d b r s")
print("-------------------------------------")
for spin in range(len(data1.homos)):
if spin == 1:
print("\nBETA SPIN:")
print("==========")
for i in range(len(fa.donations[spin])):
print("%4i: %7.3f %7.3f %7.3f %7.3f" % \
(i + 1, fa.donations[spin][i],
fa.bdonations[spin][i],
fa.repulsions[spin][i],
fa.residuals[spin][i]))
if i == data1.homos[spin]:
print("------ HOMO - LUMO gap ------")
print("-------------------------------------")
print(" T: %7.3f %7.3f %7.3f %7.3f" % \
(fa.donations[spin].sum(),
fa.bdonations[spin].sum(),
fa.repulsions[spin].sum(),
fa.residuals[spin].sum()))
if __name__ == '__main__':
main()
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