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# -*- coding: utf-8 -*-
#
# Copyright (c) 2018, 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.
"""Test the various population analyses (MPA, LPA, CSPA) in cclib"""
from __future__ import print_function
import sys
import os
import logging
import unittest
import numpy
from cclib.method import CSPA, LPA, MPA, OPA
from cclib.method.calculationmethod import MissingAttributeError
from cclib.parser import Gaussian
sys.path.insert(1, "..")
from ..test_data import getdatafile
class PopulationTest(unittest.TestCase):
"""Generic population method tests."""
methods = (CSPA, LPA, MPA, OPA)
def parse(self):
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian09", ["dvb_un_sp.log"])
def calculate(self, method_class):
if not hasattr(self, 'data'):
self.parse()
self.analysis = method_class(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def testmissingrequiredattributes(self):
"""Is an error raised when required attributes are missing?"""
for missing_attribute in MPA.required_attrs:
self.parse()
delattr(self.data, missing_attribute)
for method_class in self.methods:
with self.assertRaises(MissingAttributeError):
self.calculate(method_class)
def testmissingoverlaps(self):
"""Is an error raised when no overlaps are available?"""
self.parse()
for overlap_attribute in MPA.overlap_attributes:
if hasattr(self.data, overlap_attribute):
delattr(self.data, overlap_attribute)
for method_class in self.methods:
if method_class.overlap_attributes:
with self.assertRaises(MissingAttributeError):
self.calculate(method_class)
class GaussianMPATest(unittest.TestCase):
"""Mulliken Population Analysis test"""
def setUp(self):
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian09", ["dvb_un_sp.log"])
self.analysis = MPA(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def testsumcharges(self):
"""Do the Mulliken charges sum up to the total formal charge?"""
formalcharge = sum(self.data.atomnos) - self.data.charge
totalpopulation = sum(self.analysis.fragcharges)
self.assertAlmostEqual(totalpopulation, formalcharge, delta=1.0e-3)
def testsumspins(self):
"""Do the Mulliken spins sum up to the total formal spin?"""
formalspin = self.data.homos[0] - self.data.homos[1]
totalspin = sum(self.analysis.fragspins)
self.assertAlmostEqual(totalspin, formalspin, delta=1.0e-3)
class GaussianLPATest(unittest.TestCase):
"""Lowdin Population Analysis test"""
def setUp(self):
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian09", ["dvb_un_sp.log"])
self.analysis = LPA(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def testsumcharges(self):
"""Do the Lowdin charges sum up to the total formal charge?"""
formalcharge = sum(self.data.atomnos) - self.data.charge
totalpopulation = sum(self.analysis.fragcharges)
self.assertAlmostEqual(totalpopulation, formalcharge, delta=0.001)
def testsumspins(self):
"""Do the Lowdin spins sum up to the total formal spin?"""
formalspin = self.data.homos[0] - self.data.homos[1]
totalspin = sum(self.analysis.fragspins)
self.assertAlmostEqual(totalspin, formalspin, delta=1.0e-3)
class GaussianCSPATest(unittest.TestCase):
"""C-squared Population Analysis test"""
def setUp(self):
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian09", ["dvb_un_sp.log"])
self.analysis = CSPA(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def testsumcharges(self):
"""Do the CSPA charges sum up to the total formal charge?"""
formalcharge = sum(self.data.atomnos) - self.data.charge
totalpopulation = sum(self.analysis.fragcharges)
self.assertAlmostEqual(totalpopulation, formalcharge, delta=1.0e-3)
def testsumspins(self):
"""Do the CSPA spins sum up to the total formal spin?"""
formalspin = self.data.homos[0] - self.data.homos[1]
totalspin = sum(self.analysis.fragspins)
self.assertAlmostEqual(totalspin, formalspin, delta=1.0e-3)
tests = [GaussianMPATest, GaussianLPATest, GaussianCSPATest]
if __name__ == "__main__":
for test in tests:
thistest = unittest.makeSuite(test)
unittest.TextTestRunner(verbosity=2).run(thistest)
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