/usr/share/pyshared/cclib/bridge/cclib2pyquante.py is in python-cclib 1.1-1.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 | # This file is part of cclib (http://cclib.sf.net), a library for parsing
# and interpreting the results of computational chemistry packages.
#
# Copyright (C) 2006, the cclib development team
#
# The library is free software, distributed under the terms of
# the GNU Lesser General Public version 2.1 or later. You should have
# received a copy of the license along with cclib. You can also access
# the full license online at http://www.gnu.org/copyleft/lgpl.html.
__revision__ = "$Revision: 960 $"
from PyQuante.Molecule import Molecule
def makepyquante(atomcoords, atomnos, charge=0, mult=1):
"""Create a PyQuante Molecule.
>>> import numpy
>>> from PyQuante.hartree_fock import hf
>>> atomnos = numpy.array([1,8,1],"i")
>>> a = numpy.array([[-1,1,0],[0,0,0],[1,1,0]],"f")
>>> pyqmol = makepyquante(a,atomnos)
>>> en,orbe,orbs = hf(pyqmol)
>>> print int(en * 10) / 10. # Should be around -73.8
-73.8
"""
return Molecule("notitle", zip(atomnos, atomcoords), units="Angstrom",
charge=charge, multiplicity=mult)
if __name__ == "__main__":
import doctest
doctest.testmod()
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