def test_wavefunction(self):
"""Does the volume occupied by the H**O integrate to the correct
values?
"""
data_basis, _ = getdatafile(Gaussian, "basicGaussian09", ["dvb_sp.out"])
data_sp, _ = getdatafile(Gaussian, "basicGaussian09", ["dvb_sp.out"])
vol = volume.Volume((-3.0, -6.0, -2.0), (3.0, 6.0, 2.0), (0.25, 0.25, 0.25))
wavefn = volume.wavefunction(data_sp, vol, data_sp.mocoeffs[0][data_sp.homos[0]])
integral = wavefn.integrate()
integral_square = wavefn.integrate_square()
self.assertAlmostEqual(integral, 0, delta=1e-6) # not necessarily true for all wavefns
self.assertAlmostEqual(integral_square, 1.00, delta=1e-2) # true for all wavefns
print(integral, integral_square)
def test_wavefunction(self):
"""Does the volume occupied by the H**O integrate to the correct
values?
"""
data_basis, _ = getdatafile(Gaussian, "basicGaussian03", ["dvb_sp_basis.log"])
data_sp, _ = getdatafile(Gaussian, "basicGaussian03", ["dvb_sp.out"])
vol = volume.Volume((-3.0, -6.0, -2.0), (3.0, 6.0, 2.0), (0.25, 0.25, 0.25))
wavefn = volume.wavefunction(data_sp.atomcoords[0],
data_sp.mocoeffs[0][data_sp.homos[0]],
data_basis.gbasis, vol)
integral = wavefn.integrate()
integral_square = wavefn.integrate_square()
self.assertTrue(abs(integral) < 1e-6) # not necessarily true for all wavefns
self.assertTrue(abs(integral_square - 1.00) < 1e-3) # true for all wavefns
print(integral, integral_square)