def setUp(self):
super(GaussianBickelhauptTest, self).setUp()
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian09",
["dvb_un_sp.log"])
self.analysis = Bickelhaupt(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def test_dvb_sp(self):
"""Testing Bickelhaupt charges (restricted) against outputs from Multiwfn."""
data, logfile = getdatafile(Gaussian, "basicGaussian09",
["dvb_sp.out"])
bpa = Bickelhaupt(data)
bpa.logger.setLevel(logging.ERROR)
bpa.calculate()
e_bpa = numpy.loadtxt(
os.path.dirname(os.path.realpath(__file__)) + "/dvb_sp.bpa")
self.assertTrue(numpy.all(bpa.fragcharges >= e_bpa - 0.05))
self.assertTrue(numpy.all(bpa.fragcharges <= e_bpa + 0.05))
class GaussianBickelhauptTest(unittest.TestCase):
"""Bickelhaupt Population Analysis test"""
def setUp(self):
super(GaussianBickelhauptTest, self).setUp()
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian09",
["dvb_un_sp.log"])
self.analysis = Bickelhaupt(self.data)
self.analysis.logger.setLevel(0)
self.analysis.calculate()
def testsumcharges(self):
"""Do the Bickelhaupt 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 Bickelhaupt 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)
def test_dvb_sp(self):
"""Testing Bickelhaupt charges (restricted) against outputs from Multiwfn."""
data, logfile = getdatafile(Gaussian, "basicGaussian09",
["dvb_sp.out"])
bpa = Bickelhaupt(data)
bpa.logger.setLevel(logging.ERROR)
bpa.calculate()
e_bpa = numpy.loadtxt(
os.path.dirname(os.path.realpath(__file__)) + "/dvb_sp.bpa")
self.assertTrue(numpy.all(bpa.fragcharges >= e_bpa - 0.05))
self.assertTrue(numpy.all(bpa.fragcharges <= e_bpa + 0.05))
def test_dvb_un_sp(self):
"""Testing Bickelhaupt charges (unrestricted) against outputs from Multiwfn."""
data, logfile = getdatafile(Gaussian, "basicGaussian09",
["dvb_un_sp.log"])
bpa = Bickelhaupt(data)
bpa.logger.setLevel(logging.ERROR)
bpa.calculate()
e_bpaalpha = numpy.loadtxt(
os.path.dirname(os.path.realpath(__file__)) + "/dvb_un_sp.bpa")
e_bpaspin = numpy.loadtxt(
os.path.dirname(os.path.realpath(__file__)) + "/dvb_un_sp.bpaspin")
self.assertTrue(numpy.all(bpa.fragcharges >= e_bpaalpha - 0.05))
self.assertTrue(numpy.all(bpa.fragcharges <= e_bpaalpha + 0.05))
self.assertTrue(numpy.all(bpa.fragspins >= e_bpaspin - 0.05))
self.assertTrue(numpy.all(bpa.fragspins <= e_bpaspin + 0.05))