1# -*- coding: utf-8 -*- 2# 3# This file is part of cclib (http://cclib.github.io), a library for parsing 4# and interpreting the results of computational chemistry packages. 5# 6# Copyright (C) 2017, the cclib development team 7# 8# The library is free software, distributed under the terms of 9# the GNU Lesser General Public version 2.1 or later. You should have 10# received a copy of the license along with cclib. You can also access 11# the full license online at http://www.gnu.org/copyleft/lgpl.html. 12 13"""Analyses related to orbitals.""" 14 15import logging 16 17import numpy 18 19from cclib.method.calculationmethod import Method 20 21 22class Orbitals(Method): 23 """A class for orbital related methods.""" 24 25 def __init__(self, data, progress=None, \ 26 loglevel=logging.INFO, logname="Log"): 27 28 self.required_attrs = ('mocoeffs','moenergies','homos') 29 # Call the __init__ method of the superclass. 30 super(Orbitals, self).__init__(data, progress, loglevel, logname) 31 self.fragresults = None 32 33 def __str__(self): 34 """Return a string representation of the object.""" 35 return "Orbitals" 36 37 def __repr__(self): 38 """Return a representation of the object.""" 39 return "Orbitals" 40 41 def closed_shell(self): 42 """Return Boolean indicating if system is closed shell.""" 43 44 # If there are beta orbitals, we can assume the system is closed 45 # shell if the orbital energies are identical within numerical accuracy. 46 if len(self.data.mocoeffs) == 2: 47 precision = 10e-6 48 return numpy.allclose(*self.data.moenergies, atol=precision) 49 50 # Restricted open shell will have one set of MOs but two HOMO indices, 51 # and the indices should be different (otherwise it's still closed shell). 52 if len(self.data.homos) == 2 and self.data.homos[0] != self.data.homos[1]: 53 return False 54 55 return True 56