def test_spherical_complete(self):
"""Test atomic grid consistence for spherical integral."""
num_pts = len(LEBEDEV_DEGREES)
pts = UniformInteger(num_pts)
for _ in range(10):
start = np.random.rand() * 1e-5
end = np.random.rand() * 10 + 10
tf = PowerRTransform(start, end)
rad_grid = tf.transform_1d_grid(pts)
atgrid = AtomGrid(rad_grid, degrees=list(LEBEDEV_DEGREES.keys()))
values = np.random.rand(len(LEBEDEV_DEGREES))
pt_val = np.zeros(atgrid.size)
for index, value in enumerate(values):
pt_val[atgrid._indices[index]:atgrid._indices[index +
1]] = value
rad_int_val = (value * rad_grid.weights[index] * 4 * np.pi *
rad_grid.points[index]**2)
atgrid_int_val = np.sum(
pt_val[atgrid._indices[index]:atgrid._indices[index + 1]] *
atgrid.weights[atgrid._indices[index]:atgrid.
_indices[index + 1]])
assert_almost_equal(rad_int_val, atgrid_int_val)
ref_int_at = atgrid.integrate(pt_val)
ref_int_rad = rad_grid.integrate(4 * np.pi * rad_grid.points**2 *
values)
assert_almost_equal(ref_int_at, ref_int_rad)
def test_integrate_gauss():
"""Test radial grid integral."""
oned = UniformInteger(100)
rtf = PowerRTransform(0.0005, 1e1)
grid = rtf.transform_1d_grid(oned)
assert isinstance(grid, OneDGrid)
y = np.exp(-0.5 * grid.points ** 2)
# time 4 \pi and r^2 to accommodate old horton test
grid._weights = grid.weights * 4 * np.pi * grid.points ** 2
assert_almost_equal(grid.integrate(y), (2 * np.pi) ** 1.5)
def test_basics2():
"""Test basic radial grid transform properties for bigger grid."""
oned = UniformInteger(100)
rtf = ExpRTransform(1e-3, 1e1)
grid = rtf.transform_1d_grid(oned)
assert isinstance(grid, OneDGrid)
assert grid.size == 100
# assert grid.shape == (100,)
# assert grid.rtransform == rtf
assert (grid.weights > 0).all()
assert (grid.points == rtf.transform(oned.points)).all()
def test_basics1():
"""Test basic radial grid transform properties."""
oned = UniformInteger(4)
rtf = ExpRTransform(0.1, 1e1)
grid = rtf.transform_1d_grid(oned)
assert isinstance(grid, OneDGrid)
assert grid.size == 4
# assert grid.shape == (4,)
# assert grid.rtransform == rtf
assert (grid.weights > 0).all()
assert (grid.points == rtf.transform(oned.points)).all()
def test_domain(self):
"""Test domain errors."""
rad = UniformInteger(10)
with self.assertRaises(ValueError):
tf = BeckeRTransform(0.1, 1.2)
tf.transform_1d_grid(rad)
with self.assertRaises(ValueError):
tf = HandyModRTransform(0.1, 10.0, 2)
tf.transform_1d_grid(rad)
with self.assertRaises(ValueError):
tf = KnowlesRTransform(0.1, 1.2, 2)
tf.transform_1d_grid(rad)
with self.assertRaises(ValueError):
tf = LinearFiniteRTransform(0.1, 10)
tf.transform_1d_grid(rad)
with self.assertRaises(ValueError):
tf = MultiExpRTransform(0.1, 1.2)
tf.transform_1d_grid(rad)
def test_integrate_hirshfeld_weights_single_1s(self):
"""Test molecular integral in H atom with Hirshfeld weights."""
pts = UniformInteger(100)
tf = ExpRTransform(1e-5, 2e1)
rgrid = tf.transform_1d_grid(pts)
coordinates = np.array([0.0, 0.0, -0.5])
atg1 = AtomGrid.from_pruned(
rgrid,
0.5,
sectors_r=np.array([]),
sectors_degree=np.array([17]),
center=coordinates,
)
mg = MolGrid(np.array([7]), [atg1], HirshfeldWeights())
dist0 = np.sqrt(((coordinates - mg.points)**2).sum(axis=1))
fn = np.exp(-2 * dist0) / np.pi
occupation = mg.integrate(fn)
assert_almost_equal(occupation, 1.0, decimal=6)
def test_errors_raise(self):
"""Test errors raise."""
with self.assertRaises(ValueError):
GaussLaguerre(10, -1)
with self.assertRaises(ValueError):
GaussLaguerre(0, 1)
with self.assertRaises(ValueError):
GaussLegendre(-10)
with self.assertRaises(ValueError):
GaussChebyshev(-10)
with self.assertRaises(ValueError):
UniformInteger(-10)
with self.assertRaises(ValueError):
TanhSinh(10, 1)
with self.assertRaises(ValueError):
Simpson(4)
with self.assertRaises(ValueError):
GaussChebyshevType2(-10)
with self.assertRaises(ValueError):
GaussChebyshevLobatto(-10)
with self.assertRaises(ValueError):
Trapezoidal(-10)
with self.assertRaises(ValueError):
RectangleRuleSineEndPoints(-10)
with self.assertRaises(ValueError):
RectangleRuleSine(-10)
with self.assertRaises(ValueError):
TanhSinh(-11, 1)
with self.assertRaises(ValueError):
Simpson(-11)
with self.assertRaises(ValueError):
MidPoint(-10)
with self.assertRaises(ValueError):
ClenshawCurtis(-10)
with self.assertRaises(ValueError):
FejerFirst(-10)
with self.assertRaises(ValueError):
FejerSecond(-10)
def test_make_grid_integral(self):
"""Test molecular make_grid works as designed."""
pts = UniformInteger(70)
tf = ExpRTransform(1e-5, 2e1)
rgrid = tf.transform_1d_grid(pts)
numbers = np.array([1, 1])
coordinates = np.array([[0.0, 0.0, -0.5], [0.0, 0.0, 0.5]], float)
becke = BeckeWeights(order=3)
# construct molgrid
for grid_type, deci in (
("coarse", 3),
("medium", 4),
("fine", 5),
("veryfine", 6),
("ultrafine", 6),
("insane", 6),
):
mg = MolGrid.from_preset(numbers, coordinates, rgrid, grid_type,
becke)
dist0 = np.sqrt(((coordinates[0] - mg.points)**2).sum(axis=1))
dist1 = np.sqrt(((coordinates[1] - mg.points)**2).sum(axis=1))
fn = np.exp(-2 * dist0) / np.pi + np.exp(-2 * dist1) / np.pi
occupation = mg.integrate(fn)
assert_almost_equal(occupation, 2.0, decimal=deci)
def test_from_predefined(self):
"""Test grid construction with predefined grid."""
# test coarse grid
pts = UniformInteger(20)
tf = PowerRTransform(7.0879993828935345e-06, 16.05937640019924)
rad_grid = tf.transform_1d_grid(pts)
atgrid = AtomGrid.from_preset(rad_grid, atnum=1, preset="coarse")
# 604 points for coarse H atom
assert_equal(atgrid.size, 604)
assert_almost_equal(
np.sum(np.exp(-np.sum(atgrid.points**2, axis=1)) * atgrid.weights),
5.56840953,
)
# test medium grid
pts = UniformInteger(24)
tf = PowerRTransform(3.69705074304963e-06, 19.279558946793685)
rad_grid = tf.transform_1d_grid(pts)
atgrid = AtomGrid.from_preset(rad_grid, atnum=1, preset="medium")
# 928 points for coarse H atom
assert_equal(atgrid.size, 928)
assert_almost_equal(
np.sum(np.exp(-np.sum(atgrid.points**2, axis=1)) * atgrid.weights),
5.56834559,
)
# test fine grid
pts = UniformInteger(34)
tf = PowerRTransform(2.577533167224667e-07, 16.276983371222354)
rad_grid = tf.transform_1d_grid(pts)
atgrid = AtomGrid.from_preset(rad_grid, atnum=1, preset="fine")
# 1984 points for coarse H atom
assert_equal(atgrid.size, 1984)
assert_almost_equal(
np.sum(np.exp(-np.sum(atgrid.points**2, axis=1)) * atgrid.weights),
5.56832800,
)
# test veryfine grid
pts = UniformInteger(41)
tf = PowerRTransform(1.1774580743206259e-07, 20.140888089596444)
rad_grid = tf.transform_1d_grid(pts)
atgrid = AtomGrid.from_preset(rad_grid, atnum=1, preset="veryfine")
# 3154 points for coarse H atom
assert_equal(atgrid.size, 3154)
assert_almost_equal(
np.sum(np.exp(-np.sum(atgrid.points**2, axis=1)) * atgrid.weights),
5.56832800,
)
# test ultrafine grid
pts = UniformInteger(49)
tf = PowerRTransform(4.883104847991021e-08, 21.05456999309752)
rad_grid = tf.transform_1d_grid(pts)
atgrid = AtomGrid.from_preset(rad_grid, atnum=1, preset="ultrafine")
# 4546 points for coarse H atom
assert_equal(atgrid.size, 4546)
assert_almost_equal(
np.sum(np.exp(-np.sum(atgrid.points**2, axis=1)) * atgrid.weights),
5.56832800,
)
# test insane grid
pts = UniformInteger(59)
tf = PowerRTransform(1.9221827244049134e-08, 21.413278983919113)
rad_grid = tf.transform_1d_grid(pts)
atgrid = AtomGrid.from_preset(rad_grid, atnum=1, preset="insane")
# 6622 points for coarse H atom
assert_equal(atgrid.size, 6622)
assert_almost_equal(
np.sum(np.exp(-np.sum(atgrid.points**2, axis=1)) * atgrid.weights),
5.56832800,
)
def test_raise_errors(self):
"""Test molgrid errors raise."""
atg = AtomGrid.from_pruned(
self.rgrid,
0.5,
sectors_r=np.array([]),
sectors_degree=np.array([17]),
center=np.array([0.0, 0.0, 0.0]),
)
# errors of aim_weight
with self.assertRaises(TypeError):
MolGrid(atnums=np.array([1]), atgrids=[atg], aim_weights="test")
with self.assertRaises(ValueError):
MolGrid(atnums=np.array([1]),
atgrids=[atg],
aim_weights=np.array(3))
with self.assertRaises(TypeError):
MolGrid(atnums=np.array([1]), atgrids=[atg], aim_weights=[3, 5])
# integrate errors
becke = BeckeWeights({1: 0.472_431_53}, order=3)
molg = MolGrid(np.array([1]), [atg], becke)
with self.assertRaises(ValueError):
molg.integrate()
with self.assertRaises(TypeError):
molg.integrate(1)
with self.assertRaises(ValueError):
molg.integrate(np.array([3, 5]))
with self.assertRaises(ValueError):
molg.get_atomic_grid(-3)
molg = MolGrid(np.array([1]), [atg], becke, store=True)
with self.assertRaises(ValueError):
molg.get_atomic_grid(-5)
# test make_grid error
pts = UniformInteger(70)
tf = ExpRTransform(1e-5, 2e1)
rgrid = tf.transform_1d_grid(pts)
numbers = np.array([1, 1])
becke = BeckeWeights(order=3)
# construct molgrid
with self.assertRaises(ValueError):
MolGrid.from_preset(numbers, np.array([0.0, 0.0, 0.0]), rgrid,
"fine", becke)
with self.assertRaises(ValueError):
MolGrid.from_preset(np.array([1, 1]), np.array([[0.0, 0.0, 0.0]]),
rgrid, "fine", becke)
with self.assertRaises(ValueError):
MolGrid.from_preset(np.array([1, 1]), np.array([[0.0, 0.0, 0.0]]),
rgrid, "fine", becke)
with self.assertRaises(TypeError):
MolGrid.from_preset(
np.array([1, 1]),
np.array([[0.0, 0.0, -0.5], [0.0, 0.0, 0.5]]),
{3, 5},
"fine",
becke,
)
with self.assertRaises(TypeError):
MolGrid.from_preset(
np.array([1, 1]),
np.array([[0.0, 0.0, -0.5], [0.0, 0.0, 0.5]]),
rgrid,
np.array([3, 5]),
becke,
)
def setUp(self):
"""Set up radial grid for integral tests."""
pts = UniformInteger(100)
tf = ExpRTransform(1e-5, 2e1)
self.rgrid = tf.transform_1d_grid(pts)
def test_horton_linear(self):
"""Test horton linear grids."""
grid = UniformInteger(10)
assert_allclose(grid.points, np.arange(10))
assert_allclose(grid.weights, np.ones(10))