def test_error_raises(self):
"""Tests for error raises."""
with self.assertRaises(TypeError):
AtomicGrid.special_init(np.arange(3),
1.0,
scales=np.arange(2),
degs=np.arange(3))
with self.assertRaises(ValueError):
AtomicGrid.special_init(
RadialGrid(np.arange(3), np.arange(3)),
radius=1.0,
scales=np.arange(2),
degs=np.arange(0),
)
with self.assertRaises(ValueError):
AtomicGrid.special_init(
RadialGrid(np.arange(3), np.arange(3)),
radius=1.0,
scales=np.arange(2),
degs=np.arange(4),
)
with self.assertRaises(ValueError):
AtomicGrid._generate_atomic_grid(
RadialGrid(np.arange(3), np.arange(3)), np.arange(2))
with self.assertRaises(TypeError):
AtomicGrid.special_init(
RadialGrid(np.arange(3), np.arange(3)),
radius=1.0,
scales=np.array([0.3, 0.5, 0.7]),
degs=np.array([3, 5, 7, 5]),
center=(0, 0, 0),
)
with self.assertRaises(ValueError):
AtomicGrid.special_init(
RadialGrid(np.arange(3), np.arange(3)),
radius=1.0,
scales=np.array([0.3, 0.5, 0.7]),
degs=np.array([3, 5, 7, 5]),
center=np.array([0, 0, 0, 0]),
)
with self.assertRaises(TypeError):
AtomicGrid(RadialGrid(np.arange(3), np.arange(3)), nums=110)
with self.assertRaises(TypeError):
AtomicGrid(RadialGrid(np.arange(3), np.arange(3)), degs=17)
with self.assertRaises(ValueError):
AtomicGrid(RadialGrid(np.arange(3), np.arange(3)),
degs=[17],
rotate=-1)
with self.assertRaises(ValueError):
AtomicGrid(RadialGrid(np.arange(3), np.arange(3)),
degs=[17],
rotate="asdfaf")
def test_atomic_grid(self):
"""Test atomic grid center transilation."""
rad_pts = np.array([0.1, 0.5, 1])
rad_wts = np.array([0.3, 0.4, 0.3])
rad_grid = RadialGrid(rad_pts, rad_wts)
degs = np.array([3, 5, 7])
# origin center
# randome center
pts, wts, ind = AtomicGrid._generate_atomic_grid(rad_grid, degs)
ref_pts, ref_wts, ref_ind = AtomicGrid._generate_atomic_grid(
rad_grid, degs)
# diff grid points diff by center and same weights
assert_allclose(pts, ref_pts)
assert_allclose(wts, ref_wts)
def test_atomic_grid(center):
"""Test atomic grid center transilation."""
rad_pts = np.array([0.1, 0.5, 1])
rad_wts = np.array([0.3, 0.4, 0.3])
rad_grid = Grid(rad_pts, rad_wts)
degs = np.array([3, 5, 7])
# origin center
center = np.array([0, 0, 0])
# randome center
ref_center = np.random.rand(3)
pts, wts, ind = AtomicGrid._generate_atomic_grid(
rad_grid, degs, center)
ref_pts, ref_wts, ref_ind = AtomicGrid._generate_atomic_grid(
rad_grid, degs, ref_center)
# diff grid points diff by center and same weights
assert_allclose(pts, ref_pts)
assert_allclose(wts, ref_wts)
def test_error_raises(self):
"""Tests for error raises."""
with self.assertRaises(TypeError):
AtomicGrid(np.arange(3),
1.0,
scales=np.arange(2),
degs=np.arange(3))
with self.assertRaises(ValueError):
AtomicGrid(
Grid(np.arange(3), np.arange(3)),
1.0,
scales=np.arange(2),
degs=np.arange(0),
)
with self.assertRaises(ValueError):
AtomicGrid(
Grid(np.arange(3), np.arange(3)),
1.0,
scales=np.arange(2),
degs=np.arange(4),
)
with self.assertRaises(ValueError):
AtomicGrid._generate_atomic_grid(Grid(np.arange(3), np.arange(3)),
np.arange(2), np.array([0, 0, 0]))
with self.assertRaises(TypeError):
AtomicGrid(
Grid(np.arange(3), np.arange(3)),
1.0,
scales=np.array([0.3, 0.5, 0.7]),
degs=np.array([3, 5, 7, 5]),
center=(0, 0, 0),
)
with self.assertRaises(ValueError):
AtomicGrid(
Grid(np.arange(3), np.arange(3)),
1.0,
scales=np.array([0.3, 0.5, 0.7]),
degs=np.array([3, 5, 7, 5]),
center=np.array([0, 0, 0, 0]),
)
def test_generate_atomic_grid(self):
"""Test for generating atomic grid."""
# setup testing class
rad_pts = np.array([0.1, 0.5, 1])
rad_wts = np.array([0.3, 0.4, 0.3])
rad_grid = RadialGrid(rad_pts, rad_wts)
degs = np.array([3, 5, 7])
pts, wts, ind = AtomicGrid._generate_atomic_grid(rad_grid, degs)
assert len(pts) == 46
assert_equal(ind, [0, 6, 20, 46])
# set tests for slicing grid from atomic grid
for i in range(3):
# set each layer of points
ref_grid = generate_lebedev_grid(degree=degs[i])
# check for each point
assert_allclose(pts[ind[i]:ind[i + 1]],
ref_grid.points * rad_pts[i])
# check for each weight
assert_allclose(
wts[ind[i]:ind[i + 1]],
ref_grid.weights * rad_wts[i] * rad_pts[i]**2,
)