def test_becke_integral(self):
"""Test transform integral."""
oned = GaussLegendre(20)
btf = BeckeTF(0.00001, 1.0)
rad = btf.transform_1d_grid(oned)
def gauss(x):
return np.exp(-(x**2))
result = rad.integrate(gauss(rad.points))
ref_result = np.sqrt(np.pi) / 2
assert_almost_equal(result, ref_result, decimal=5)
oned = GaussChebyshev(20)
rad = btf.transform_1d_grid(oned)
result = rad.integrate(gauss(rad.points))
assert_almost_equal(result, ref_result, decimal=3)
def test_domain(self):
"""Test domain errors."""
rad = GaussLegendre(10)
with self.assertRaises(ValueError):
tf = IdentityRTransform()
tf.transform_1d_grid(rad)
with self.assertRaises(ValueError):
tf = LinearInfiniteRTransform(0.1, 1.5)
tf.transform_1d_grid(rad)
with self.assertRaises(ValueError):
tf = ExpRTransform(0.1, 1e1)
tf.transform_1d_grid(rad)
with self.assertRaises(ValueError):
tf = PowerRTransform(1e-3, 1e2)
tf.transform_1d_grid(rad)
with self.assertRaises(ValueError):
tf = HyperbolicRTransform(0.4 / 450, 1.0 / 450)
tf.transform_1d_grid(rad)
def test_cubicspline_and_interp_gauss(self):
"""Test cubicspline interpolation values."""
oned = GaussLegendre(30)
btf = BeckeTF(0.0001, 1.5)
rad = btf.transform_1d_grid(oned)
atgrid = AtomGrid.from_pruned(rad, 1, sectors_r=[], sectors_degree=[7])
value_array = self.helper_func_gauss(atgrid.points)
# random test points on gauss function
for _ in range(20):
r = np.random.rand(1)[0] * 2
theta = np.random.rand(10)
phi = np.random.rand(10)
x = r * np.sin(phi) * np.cos(theta)
y = r * np.sin(phi) * np.sin(theta)
z = r * np.cos(phi)
inters = atgrid.interpolate(np.array((x, y, z)).T, value_array)
assert_allclose(self.helper_func_gauss(np.array([x, y, z]).T),
inters,
atol=1e-4)
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):
HortonLinear(-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_error_raises(self):
"""Tests for error raises."""
with self.assertRaises(TypeError):
AtomGrid.from_pruned(np.arange(3),
1.0,
sectors_r=np.arange(2),
sectors_degree=np.arange(3))
with self.assertRaises(ValueError):
AtomGrid.from_pruned(
OneDGrid(np.arange(3), np.arange(3)),
radius=1.0,
sectors_r=np.arange(2),
sectors_degree=np.arange(0),
)
with self.assertRaises(ValueError):
AtomGrid.from_pruned(
OneDGrid(np.arange(3), np.arange(3)),
radius=1.0,
sectors_r=np.arange(2),
sectors_degree=np.arange(4),
)
with self.assertRaises(ValueError):
AtomGrid._generate_atomic_grid(
OneDGrid(np.arange(3), np.arange(3)), np.arange(2))
with self.assertRaises(ValueError):
AtomGrid.from_pruned(
OneDGrid(np.arange(3), np.arange(3)),
radius=1.0,
sectors_r=np.array([0.3, 0.5, 0.7]),
sectors_degree=np.array([3, 5, 7, 5]),
center=np.array([0, 0, 0, 0]),
)
# test preset
with self.assertRaises(ValueError):
AtomGrid.from_preset(atnum=1, preset="fine")
with self.assertRaises(TypeError):
AtomGrid(OneDGrid(np.arange(3), np.arange(3)), sizes=110)
with self.assertRaises(TypeError):
AtomGrid(OneDGrid(np.arange(3), np.arange(3)), degrees=17)
with self.assertRaises(ValueError):
AtomGrid(OneDGrid(np.arange(3), np.arange(3)),
degrees=[17],
rotate=-1)
with self.assertRaises(TypeError):
AtomGrid(OneDGrid(np.arange(3), np.arange(3)),
degrees=[17],
rotate="asdfaf")
# error of radial grid
with self.assertRaises(TypeError):
AtomGrid(Grid(np.arange(1, 5, 1), np.ones(4)),
degrees=[2, 3, 4, 5])
with self.assertRaises(TypeError):
AtomGrid(OneDGrid(np.arange(-2, 2, 1), np.ones(4)),
degrees=[2, 3, 4, 5])
with self.assertRaises(TypeError):
rgrid = OneDGrid(np.arange(1, 3, 1), np.ones(2), domain=(-1, 5))
AtomGrid(rgrid, degrees=[2])
with self.assertRaises(TypeError):
rgrid = OneDGrid(np.arange(-1, 1, 1), np.ones(2))
AtomGrid(rgrid, degrees=[2])
with self.assertRaises(ValueError):
AtomGrid._generate_real_sph_harm(-1, np.random.rand(10),
np.random.rand(10))
with self.assertRaises(ValueError):
oned = GaussLegendre(30)
btf = BeckeTF(0.0001, 1.5)
rad = btf.transform_1d_grid(oned)
atgrid = AtomGrid.from_preset(rad, atnum=1, preset="fine")
atgrid.fit_values(np.random.rand(100))
def test_gausslengendre(self):
"""Test Guass Lengendre polynomial grid."""
points, weights = roots_legendre(10)
grid = GaussLegendre(10)
assert_allclose(grid.points, points)
assert_allclose(grid.weights, weights)
