def test_mbo_sp(self):
"""Testing Mayer bond orders for restricted single point."""
data, logfile = getdatafile(Gaussian, "basicGaussian09", ["dvb_sp.out"])
mbo = MBO(data)
mbo.logger.setLevel(logging.ERROR)
mbo.calculate()
e_mbo = numpy.loadtxt(os.path.dirname(os.path.realpath(__file__)) + "/dvb_sp.mbo")
self.assertTrue(numpy.all(mbo.fragresults[0] >= e_mbo - 0.25))
self.assertTrue(numpy.all(mbo.fragresults[0] <= e_mbo + 0.25))
def test_mbo_sp(self):
"""Testing Mayer bond orders for restricted single point."""
data, logfile = getdatafile(Gaussian, "basicGaussian09", ["dvb_sp.out"])
mbo = MBO(data)
mbo.logger.setLevel(logging.ERROR)
mbo.calculate()
e_mbo = numpy.loadtxt(os.path.dirname(os.path.realpath(__file__)) + "/dvb_sp.mbo")
self.assertTrue(numpy.all(mbo.fragresults[0] >= e_mbo - 0.25))
self.assertTrue(numpy.all(mbo.fragresults[0] <= e_mbo + 0.25))
def test_mbo_un_sp(self):
"""Testing Mayer bond orders for unrestricted single point."""
data, logfile = getfile(Gaussian, "basicGaussian09", "dvb_un_sp.log")
mbo = MBO(data)
mbo.logger.setLevel(logging.ERROR)
mbo.calculate()
e_mbo = numpy.loadtxt("dvb_un_sp.mbo")
bond_orders = mbo.fragresults[0] + mbo.fragresults[1]
self.assertTrue(numpy.all(bond_orders >= e_mbo - 0.30))
self.assertTrue(numpy.all(bond_orders <= e_mbo + 0.30))