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# -*- coding: utf-8 -*-
#
# This file is part of cclib (http://cclib.github.io), a library for parsing
# and interpreting the results of computational chemistry packages.
#
# Copyright (C) 2017, 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.
"""Analyses related to orbitals."""
import logging
import numpy
from cclib.method.calculationmethod import Method
class Orbitals(Method):
"""A class for orbital related methods."""
def __init__(self, data, progress=None, \
loglevel=logging.INFO, logname="Log"):
self.required_attrs = ('mocoeffs','moenergies','homos')
# Call the __init__ method of the superclass.
super(Orbitals, self).__init__(data, progress, loglevel, logname)
self.fragresults = None
def __str__(self):
"""Return a string representation of the object."""
return "Orbitals"
def __repr__(self):
"""Return a representation of the object."""
return "Orbitals"
def closed_shell(self):
"""Return Boolean indicating if system is closed shell."""
# If there are beta orbitals, we can assume the system is closed
# shell if the orbital energies are identical within numerical accuracy.
if len(self.data.mocoeffs) == 2:
precision = 10e-6
return numpy.allclose(*self.data.moenergies, atol=precision)
# Restricted open shell will have one set of MOs but two HOMO indices,
# and the indices should be different (otherwise it's still closed shell).
if len(self.data.homos) == 2 and self.data.homos[0] != self.data.homos[1]:
return False
return True
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