energies.py

#!/usr/bin/env python

import sys
from cclib.io import ccopen
import logging

for filename in sys.argv[1:]:
    file = ccopen(filename)

    # Strip off common extensions
    filename = filename.split('.',1)[0]
    if filename.startswith('line'):
        filename = filename[4:]

    file.logger.setLevel(logging.ERROR)
    molecule = file.parse()

    try:
        if (len(molecule.homos) == 1):
            # only alpha spin
            homo = molecule.homos[0]
            moenergies = molecule.moenergies[0]
            print filename, moenergies[homo-3], moenergies[homo-2], moenergies[homo-1], moenergies[homo], " | ", moenergies[homo+1], moenergies[homo+2], moenergies[homo+3], moenergies[homo+4]
        else:
            alpha = molecule.homos[0]
            beta = molecule.homos[1]
            string = filename
            alphaEnergies = molecule.moenergies[0]
            betaEnergies = molecule.moenergies[1]
            if (alphaEnergies[alpha] < betaEnergies[beta]):
                string += "%8.4fa  %8.4fb" % (alphaEnergies[alpha], betaEnergies[beta])
            else:
                string += "%8.4fb  %8.4fa" % (betaEnergies[beta], alphaEnergies[alpha])
            string += " | "
            if (alphaEnergies[alpha+1] < betaEnergies[beta+1]):
                string += "%8.4fa  %8.4fb" % (alphaEnergies[alpha+1], betaEnergies[beta+1])
            else:
                string += "%8.4fb  %8.4fa" % (betaEnergies[beta+1], alphaEnergies[alpha+1])
            print string


    except (AttributeError, TypeError, IndexError):
        print filename