def setUp(self):
hydrogen_basis_1 = MagicMock(contraction=0.15432897, exponent=3.42525091, coordinates=(0, 0, -0.7316), integral_exponents=(0, 0, 0), normalisation = 1.794441832218435)
hydrogen_basis_2 = MagicMock(contraction=0.53532814, exponent=0.62391373, coordinates=(0, 0, -0.7316), integral_exponents=(0, 0, 0), normalisation = 0.5003264923314032)
hydrogen_basis_3 = MagicMock(contraction=0.44463454, exponent=0.16885540, coordinates=(0, 0, -0.7316), integral_exponents=(0, 0, 0), normalisation = 0.18773545851092535)
helium_basis_1 = MagicMock(contraction=0.15432897, exponent=9.75393461, coordinates=(0, 0, 0.7316), integral_exponents=(0, 0, 0), normalisation = 3.9336432656254527)
helium_basis_2 = MagicMock(contraction=0.53532814, exponent=1.77669115, coordinates=(0, 0, 0.7316), integral_exponents=(0, 0, 0), normalisation = 1.0967787981767012)
helium_basis_3 = MagicMock(contraction=0.44463454, exponent=0.48084429, coordinates=(0, 0, 0.7316), integral_exponents=(0, 0, 0), normalisation = 0.41154131374122654)
helium = MagicMock(primitive_gaussian_array=[helium_basis_1, helium_basis_2, helium_basis_3], coordinates=(0, 0, 0.7316), integral_exponents=(0, 0, 0))
hydrogen = MagicMock(primitive_gaussian_array=[hydrogen_basis_1, hydrogen_basis_2, hydrogen_basis_3], coordinates=(0, 0, -0.7316), integral_exponents=(0, 0, 0))
basis_set_array = [helium, hydrogen]
mock_symmetry = MagicMock(nuclei_array=None, point_group=None, symmetry_matrix=None)
mock_symmetry.non_zero_integral = MagicMock(return_value=True)
self.two_electron_repulsion = TwoElectronRepulsionMatrixCook(basis_set_array, mock_symmetry, 4)
class TestTwoElectronRepulsionElementCook(TestCase):
def setUp(self):
hydrogen_basis_1 = MagicMock(contraction=0.15432897, exponent=3.42525091, coordinates=(0, 0, -0.7316), integral_exponents=(0, 0, 0), normalisation = 1.794441832218435)
hydrogen_basis_2 = MagicMock(contraction=0.53532814, exponent=0.62391373, coordinates=(0, 0, -0.7316), integral_exponents=(0, 0, 0), normalisation = 0.5003264923314032)
hydrogen_basis_3 = MagicMock(contraction=0.44463454, exponent=0.16885540, coordinates=(0, 0, -0.7316), integral_exponents=(0, 0, 0), normalisation = 0.18773545851092535)
helium_basis_1 = MagicMock(contraction=0.15432897, exponent=9.75393461, coordinates=(0, 0, 0.7316), integral_exponents=(0, 0, 0), normalisation = 3.9336432656254527)
helium_basis_2 = MagicMock(contraction=0.53532814, exponent=1.77669115, coordinates=(0, 0, 0.7316), integral_exponents=(0, 0, 0), normalisation = 1.0967787981767012)
helium_basis_3 = MagicMock(contraction=0.44463454, exponent=0.48084429, coordinates=(0, 0, 0.7316), integral_exponents=(0, 0, 0), normalisation = 0.41154131374122654)
helium = MagicMock(primitive_gaussian_array=[helium_basis_1, helium_basis_2, helium_basis_3], coordinates=(0, 0, 0.7316), integral_exponents=(0, 0, 0))
hydrogen = MagicMock(primitive_gaussian_array=[hydrogen_basis_1, hydrogen_basis_2, hydrogen_basis_3], coordinates=(0, 0, -0.7316), integral_exponents=(0, 0, 0))
basis_set_array = [helium, hydrogen]
mock_symmetry = MagicMock(nuclei_array=None, point_group=None, symmetry_matrix=None)
mock_symmetry.non_zero_integral = MagicMock(return_value=True)
self.two_electron_repulsion = TwoElectronRepulsionMatrixCook(basis_set_array, mock_symmetry, 4)
def test_method_calculate_returns_element_for_0000(self):
element = self.two_electron_repulsion.calculate(0, 0, 0, 0)
testing.assert_approx_equal(element, 1.3072, 4)
def test_method_calculate_returns_element_for_1000(self):
element = self.two_electron_repulsion.calculate(1, 0, 0, 0)
testing.assert_approx_equal(element, 0.4373, 4)
def test_method_calculate_returns_element_for_1010(self):
element = self.two_electron_repulsion.calculate(1, 0, 1, 0)
testing.assert_approx_equal(element, 0.1773, 4)
def test_method_calculate_returns_element_for_1100(self):
element = self.two_electron_repulsion.calculate(1, 1, 0, 0)
testing.assert_approx_equal(element, 0.6057, 4)
def test_method_calculate_returns_element_for_1110(self):
element = self.two_electron_repulsion.calculate(1, 1, 1, 0)
testing.assert_approx_equal(element, 0.3118, 4)
def test_method_calculate_returns_element_for_1111(self):
element = self.two_electron_repulsion.calculate(1, 1, 1, 1)
testing.assert_approx_equal(element, 0.7746, 4)