def test_results_storing(self, mock):
mock.configure_mock(**self.linear_dipole_attrs)
mock.atomcharges.update({'lowdin': [-0.5, 0.5]})
m = Moments(mock)
m.calculate(population='mulliken')
m.calculate(population='lowdin')
a, b = m.results['mulliken'][1], m.results['lowdin'][1]
self.assertFalse(np.array_equal(a, b))
def test_origin_at_center_of_nuclear_charge(self, mock):
mock.configure_mock(**self.linear_dipole_attrs)
x = Moments(mock).calculate()[0]
assert_equal(x, [0, 0, 0])
def test_origin_at_center_of_mass(self, mock):
mock.configure_mock(**self.linear_dipole_attrs)
mock.atommasses = np.ones(mock.atomcoords.shape[1])
x = Moments(mock).calculate(origin='mass')[0]
assert_equal(x, [0, 0, 0])
def test_invariant_to_origin_dislacement(self, mock):
mock.configure_mock(**self.linear_dipole_attrs)
x = Moments(mock).calculate(origin=[0, 0, 0])[1]
y = Moments(mock).calculate(origin=[1, 1, 1])[1]
assert_equal(x, y)
def test_dipole_moment(self, mock):
mock.configure_mock(**self.linear_dipole_attrs)
x = Moments(mock).calculate()[1]
assert_almost_equal(x / 4.80320425, [2, 0, 0])
def test_not_providing_masses(self, mock):
mock.configure_mock(**self.linear_dipole_attrs)
# Replace with the refex version when Python2 is dropped.
# with self.assertRaisesRegex(ValueError, 'masses'):
with self.assertRaises(ValueError):
Moments(mock).calculate(origin='mass')
def test_user_provided_masses(self, mock):
mock.configure_mock(**self.linear_dipole_attrs)
x = Moments(mock).calculate(masses=[1, 3], origin='mass')
assert_almost_equal(x[0], [0.5, 0, 0])
def test_user_provided_origin(self, mock):
mock.configure_mock(**self.linear_dipole_attrs)
x = Moments(mock).calculate(origin=[1, 1, 1])
assert_almost_equal(x[0], [1, 1, 1])
