def test_getDiscretisation(n, shape):
atoms, species = create_atoms(n, shape)
x = [np.linspace(0, 0.1, g) for g in (10, 21, 32)]
X = _toMesh(x)
f1 = get_discretisation(atoms,
species,
x,
pointwise=True,
FT=False,
**params)
FT1 = get_discretisation(atoms,
species,
x,
pointwise=True,
FT=True,
**params)
f2, FT2 = 0, 0
for i in range(len(n)):
a, b = get_atoms(n[i], True)
f2 = f2 + a(X - atoms[i].reshape(1, 1, -1))
FT2 = FT2 + b(X) * np.exp(-1j *
(X * atoms[i].reshape(1, 1, -1)).sum(-1))
# The errors here are from approximating exp
np.testing.assert_allclose(f1, f2, 1e-2)
np.testing.assert_allclose(FT1, FT2, 1e-2)
def test_DFT(rX, rY):
x, y = get_recip_points(len(rX), rX=rX, rY=rY)
axes = 0 if len(x) == 1 else None
f, g = get_atoms(0, returnFunc=True)
f, g = f(_toMesh(x)), g(_toMesh(y))
ft, ift = get_DFT(x, y)
ft1, ift1 = get_DFT(X=x)
ft2, ift2 = get_DFT(Y=y)
for FT in (ft, ft1, ft2):
np.testing.assert_allclose(g, FT(f, axes=axes), 1e-5, 1e-5)
for IFT in (ift, ift1, ift2):
np.testing.assert_allclose(f, IFT(g, axes=axes), 1e-5, 1e-5)
def test_getA(Z, returnFunc):
a, b = get_atoms(Z, returnFunc)
if returnFunc:
x = [
np.linspace(0, 1, 10),
np.linspace(0, 1, 21),
np.linspace(0, 1, 32)
]
x = _toMesh(x)
f = a(x)
FT = b(x)
assert x.shape == (10, 21, 32, 3)
assert f.shape == (10, 21, 32)
assert FT.shape == (10, 21, 32)
assert f.min() >= 0
else:
assert a.min() >= 0 or Z == 19
assert b.min() >= 0
assert len(a) == len(b)
def test_max_atom_getA():
get_atoms("Es")
def test_2_atoms_getA():
get_atoms(np.array([0, 1]))
def test_max_atom_getA():
get_atoms('Es')