def setUpSystemLengthTwo(self) -> None:
hypercubic_setting.HypercubicSetting(beta=1.0,
dimension=3,
system_length=2.0)
setting.set_number_of_root_nodes(2)
setting.set_number_of_nodes_per_root_node(2)
setting.set_number_of_node_levels(1)
self._potential = MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=2,
prefactor=1.0)
self._variant_potential = MergedImageCoulombPotential(
alpha=5.0, fourier_cutoff=9, position_cutoff=2)
def test_ewald_position_cutoff_zero_raises_no_error(self):
self.setUpSystemLengthOne()
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=0,
prefactor=1.0)
self.assertTrue(True)
def test_ewald_position_cutoff_negative_raises_error(self):
self.setUpSystemLengthOne()
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=-2,
prefactor=1.0)
def test_ewald_converge_factor_zero_raises_error(self):
self.setUpSystemLengthOne()
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=0,
fourier_cutoff=6,
position_cutoff=2,
prefactor=1.0)
def test_dimension_unequal_three_raises_error(self):
hypercubic_setting.HypercubicSetting(beta=1.0,
dimension=2,
system_length=1.0)
setting.set_number_of_root_nodes(2)
setting.set_number_of_nodes_per_root_node(2)
setting.set_number_of_node_levels(1)
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=2,
prefactor=1.0)
setting.reset()
hypercubic_setting.HypercubicSetting(beta=1.0,
dimension=1,
system_length=1.0)
setting.set_number_of_root_nodes(2)
setting.set_number_of_nodes_per_root_node(2)
setting.set_number_of_node_levels(1)
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=2,
prefactor=1.0)
def test_setting_not_initialized_raises_error(self):
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=2,
prefactor=1.0)
class TestMergedImageCoulombPotential(TestCase):
def setUpSystemLengthOne(self) -> None:
hypercubic_setting.HypercubicSetting(beta=1.0,
dimension=3,
system_length=1.0)
# Set these so the settings are initialized
setting.set_number_of_root_nodes(2)
setting.set_number_of_nodes_per_root_node(2)
setting.set_number_of_node_levels(1)
self._potential = MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=2,
prefactor=1.0)
self._variant_potential = MergedImageCoulombPotential(
alpha=5.0, fourier_cutoff=9, position_cutoff=2)
def setUpSystemLengthTwo(self) -> None:
hypercubic_setting.HypercubicSetting(beta=1.0,
dimension=3,
system_length=2.0)
setting.set_number_of_root_nodes(2)
setting.set_number_of_nodes_per_root_node(2)
setting.set_number_of_node_levels(1)
self._potential = MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=2,
prefactor=1.0)
self._variant_potential = MergedImageCoulombPotential(
alpha=5.0, fourier_cutoff=9, position_cutoff=2)
def tearDown(self) -> None:
setting.reset()
def test_direction_zero_positive_charge_product_system_length_one(self):
self.setUpSystemLengthOne()
# Value calculated with Mathematica to very high precision
self.assertAlmostEqual(self._potential.derivative(
[1.0, 0.0, 0.0], [1.0 / 7.0, 1.0 / 8.0, 1.0 / 5.0], 1.0, 1.0),
6.322464150019139,
places=12)
# The derivative does not depend on the absolute value of the velocity but only on the non-vanishing component.
self.assertAlmostEqual(self._potential.derivative(
[3.1, 0.0, 0.0], [1.0 / 7.0, 1.0 / 8.0, 1.0 / 5.0], 1.0, 1.0),
6.322464150019139 * 3.1,
places=12)
def test_direction_zero_negative_charge_product_system_length_one(self):
self.setUpSystemLengthOne()
self.assertAlmostEqual(self._potential.derivative(
[1.0, 0.0, 0.0], [1.0 / 7.0, 1.0 / 8.0, 1.0 / 5.0], 1.0, -1.0),
-6.322464150019139,
places=12)
self.assertAlmostEqual(self._potential.derivative(
[3.1, 0.0, 0.0], [1.0 / 7.0, 1.0 / 8.0, 1.0 / 5.0], 1.0, -1.0),
-6.322464150019139 * 3.1,
places=12)
def test_direction_one_positive_charge_product_system_length_one(self):
self.setUpSystemLengthOne()
self.assertAlmostEqual(self._potential.derivative(
[0.0, 1.0, 0.0], [1.0 / 8.0, 1.0 / 7.0, 1.0 / 5.0], 1.0, 1.0),
6.322464150019139,
places=12)
self.assertAlmostEqual(self._potential.derivative(
[0.0, 3.1, 0.0], [1.0 / 8.0, 1.0 / 7.0, 1.0 / 5.0], 1.0, 1.0),
6.322464150019139 * 3.1,
places=12)
def test_direction_one_negative_charge_product_system_length_one(self):
self.setUpSystemLengthOne()
self.assertAlmostEqual(self._potential.derivative(
[0.0, 1.0, 0.0], [1.0 / 8.0, 1.0 / 7.0, 1.0 / 5.0], 1.0, -1.0),
-6.322464150019139,
places=12)
self.assertAlmostEqual(self._potential.derivative(
[0.0, 3.1, 0.0], [1.0 / 8.0, 1.0 / 7.0, 1.0 / 5.0], 1.0, -1.0),
-6.322464150019139 * 3.1,
places=12)
def test_direction_two_positive_charge_product_system_length_one(self):
self.setUpSystemLengthOne()
self.assertAlmostEqual(self._potential.derivative(
[0.0, 0.0, 1.0], [1.0 / 5.0, 1.0 / 8.0, 1.0 / 7.0], 1.0, 1.0),
6.322464150019139,
places=12)
self.assertAlmostEqual(self._potential.derivative(
[0.0, 0.0, 3.1], [1.0 / 5.0, 1.0 / 8.0, 1.0 / 7.0], 1.0, 1.0),
6.322464150019139 * 3.1,
places=12)
def test_direction_two_negative_charge_product_system_length_one(self):
self.setUpSystemLengthOne()
self.assertAlmostEqual(self._potential.derivative(
[0.0, 0.0, 1.0], [1.0 / 5.0, 1.0 / 8.0, 1.0 / 7.0], 1.0, -1.0),
-6.322464150019139,
places=12)
self.assertAlmostEqual(self._potential.derivative(
[0.0, 0.0, 3.1], [1.0 / 5.0, 1.0 / 8.0, 1.0 / 7.0], 1.0, -1.0),
-6.322464150019139 * 3.1,
places=12)
def test_variant_potential_system_length_one(self):
self.setUpSystemLengthOne()
self.assertAlmostEqual(self._variant_potential.derivative(
[1.0, 0.0, 0.0], [1.0 / 7.0, 1.0 / 8.0, 1.0 / 5.0], 1.0, 1.0),
6.322464150019139,
places=12)
self.assertAlmostEqual(self._variant_potential.derivative(
[3.1, 0.0, 0.0], [1.0 / 7.0, 1.0 / 8.0, 1.0 / 5.0], 1.0, 1.0),
6.322464150019139 * 3.1,
places=12)
def test_direction_zero_positive_charge_product_system_length_two(self):
self.setUpSystemLengthTwo()
# Value calculated with Mathematica to very high precision
self.assertAlmostEqual(self._potential.derivative(
[1.0, 0.0, 0.0], [1.0 / 7.0, 1.0 / 8.0, 1.0 / 5.0], 1.0, 1.0),
6.742588479793721,
places=12)
self.assertAlmostEqual(self._potential.derivative(
[3.1, 0.0, 0.0], [1.0 / 7.0, 1.0 / 8.0, 1.0 / 5.0], 1.0, 1.0),
6.742588479793721 * 3.1,
places=12)
def test_direction_zero_negative_charge_product_system_length_two(self):
self.setUpSystemLengthTwo()
self.assertAlmostEqual(self._potential.derivative(
[1.0, 0.0, 0.0], [1.0 / 7.0, 1.0 / 8.0, 1.0 / 5.0], 1.0, -1.0),
-6.742588479793721,
places=12)
self.assertAlmostEqual(self._potential.derivative(
[3.1, 0.0, 0.0], [1.0 / 7.0, 1.0 / 8.0, 1.0 / 5.0], 1.0, -1.0),
-6.742588479793721 * 3.1,
places=12)
def test_direction_one_positive_charge_product_system_length_two(self):
self.setUpSystemLengthTwo()
self.assertAlmostEqual(self._potential.derivative(
[0.0, 1.0, 0.0], [1.0 / 8.0, 1.0 / 7.0, 1.0 / 5.0], 1.0, 1.0),
6.742588479793721,
places=12)
self.assertAlmostEqual(self._potential.derivative(
[0.0, 3.1, 0.0], [1.0 / 8.0, 1.0 / 7.0, 1.0 / 5.0], 1.0, 1.0),
6.742588479793721 * 3.1,
places=12)
def test_direction_one_negative_charge_product_system_length_two(self):
self.setUpSystemLengthTwo()
self.assertAlmostEqual(self._potential.derivative(
[0.0, 1.0, 0.0], [1.0 / 8.0, 1.0 / 7.0, 1.0 / 5.0], 1.0, -1.0),
-6.742588479793721,
places=12)
self.assertAlmostEqual(self._potential.derivative(
[0.0, 3.1, 0.0], [1.0 / 8.0, 1.0 / 7.0, 1.0 / 5.0], 1.0, -1.0),
-6.742588479793721 * 3.1,
places=12)
def test_direction_two_positive_charge_product_system_length_two(self):
self.setUpSystemLengthTwo()
self.assertAlmostEqual(self._potential.derivative(
[0.0, 0.0, 1.0], [1.0 / 5.0, 1.0 / 8.0, 1.0 / 7.0], 1.0, 1.0),
6.742588479793721,
places=12)
self.assertAlmostEqual(self._potential.derivative(
[0.0, 0.0, 3.1], [1.0 / 5.0, 1.0 / 8.0, 1.0 / 7.0], 1.0, 1.0),
6.742588479793721 * 3.1,
places=12)
def test_direction_two_negative_charge_product_system_length_two(self):
self.setUpSystemLengthTwo()
self.assertAlmostEqual(self._potential.derivative(
[0.0, 0.0, 1.0], [1.0 / 5.0, 1.0 / 8.0, 1.0 / 7.0], 1.0, -1.0),
-6.742588479793721,
places=12)
self.assertAlmostEqual(self._potential.derivative(
[0.0, 0.0, 3.1], [1.0 / 5.0, 1.0 / 8.0, 1.0 / 7.0], 1.0, -1.0),
-6.742588479793721 * 3.1,
places=12)
def test_variant_potential_system_length_two(self):
self.setUpSystemLengthTwo()
self.assertAlmostEqual(self._variant_potential.derivative(
[1.0, 0.0, 0.0], [1.0 / 7.0, 1.0 / 8.0, 1.0 / 5.0], 1.0, 1.0),
6.742588479793721,
places=12)
self.assertAlmostEqual(self._variant_potential.derivative(
[3.1, 0.0, 0.0], [1.0 / 7.0, 1.0 / 8.0, 1.0 / 5.0], 1.0, 1.0),
6.742588479793721 * 3.1,
places=12)
def test_number_separation_arguments_is_one(self):
self.setUpSystemLengthOne()
self.assertEqual(self._potential.number_separation_arguments, 1)
self.assertEqual(self._variant_potential.number_separation_arguments,
1)
def test_number_charge_arguments_is_two(self):
self.setUpSystemLengthOne()
self.assertEqual(self._potential.number_charge_arguments, 2)
self.assertEqual(self._variant_potential.number_charge_arguments, 2)
def test_velocity_zero_raises_error(self):
self.setUpSystemLengthOne()
with self.assertRaises(AssertionError):
self._potential.derivative([0.0, 0.0, 0.0], [0.7, 0.6, -0.1], 1.0,
1.0)
with self.assertRaises(AssertionError):
self._variant_potential.derivative([0.0, 0.0, 0.0],
[0.7, 0.6, -0.1], 1.0, 1.0)
def test_negative_velocity_along_axis_raises_error(self):
self.setUpSystemLengthOne()
with self.assertRaises(AssertionError):
self._potential.derivative([-1.0, 0.0, 0.0], [0.7, 0.6, -0.1], 1.0,
1.0)
with self.assertRaises(AssertionError):
self._potential.derivative([0.0, -1.0, 0.0], [0.7, 0.6, -0.1], 1.0,
1.0)
with self.assertRaises(AssertionError):
self._potential.derivative([0.0, 0.0, -1.0], [0.7, 0.6, -0.1], 1.0,
1.0)
with self.assertRaises(AssertionError):
self._variant_potential.derivative([-1.0, 0.0, 0.0],
[0.7, 0.6, -0.1], 1.0, 1.0)
with self.assertRaises(AssertionError):
self._variant_potential.derivative([0.0, -1.0, 0.0],
[0.7, 0.6, -0.1], 1.0, 1.0)
with self.assertRaises(AssertionError):
self._variant_potential.derivative([0.0, 0.0, -1.0],
[0.7, 0.6, -0.1], 1.0, 1.0)
def test_velocity_not_parallel_to_axis_raises_error(self):
self.setUpSystemLengthOne()
with self.assertRaises(AssertionError):
self._potential.derivative([1.0, 3.1, 0.0], [0.7, 0.6, -0.1], 1.0,
1.0)
with self.assertRaises(AssertionError):
self._variant_potential.derivative([0.0, 1.0, 3.1],
[0.7, 0.6, -0.1], 1.0, 1.0)
def test_prefactor_zero_raises_error(self):
self.setUpSystemLengthOne()
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=2,
prefactor=0.0)
def test_ewald_converge_factor_negative_raises_error(self):
self.setUpSystemLengthOne()
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=-3.45,
fourier_cutoff=6,
position_cutoff=2,
prefactor=1.0)
def test_ewald_converge_factor_zero_raises_error(self):
self.setUpSystemLengthOne()
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=0,
fourier_cutoff=6,
position_cutoff=2,
prefactor=1.0)
def test_ewald_fourier_cutoff_negative_raises_error(self):
self.setUpSystemLengthOne()
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=-1,
position_cutoff=2,
prefactor=1.0)
def test_ewald_fourier_cutoff_zero_raises_no_error(self):
self.setUpSystemLengthOne()
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=0,
position_cutoff=2,
prefactor=1.0)
self.assertTrue(True)
def test_ewald_position_cutoff_negative_raises_error(self):
self.setUpSystemLengthOne()
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=-2,
prefactor=1.0)
def test_ewald_position_cutoff_zero_raises_no_error(self):
self.setUpSystemLengthOne()
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=0,
prefactor=1.0)
self.assertTrue(True)
def test_dimension_unequal_three_raises_error(self):
hypercubic_setting.HypercubicSetting(beta=1.0,
dimension=2,
system_length=1.0)
setting.set_number_of_root_nodes(2)
setting.set_number_of_nodes_per_root_node(2)
setting.set_number_of_node_levels(1)
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=2,
prefactor=1.0)
setting.reset()
hypercubic_setting.HypercubicSetting(beta=1.0,
dimension=1,
system_length=1.0)
setting.set_number_of_root_nodes(2)
setting.set_number_of_nodes_per_root_node(2)
setting.set_number_of_node_levels(1)
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=2,
prefactor=1.0)
def test_setting_not_initialized_raises_error(self):
with self.assertRaises(ConfigurationError):
MergedImageCoulombPotential(alpha=3.45,
fourier_cutoff=6,
position_cutoff=2,
prefactor=1.0)