Example #1
0
    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))
Example #2
0
    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))
Example #3
0
    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))