def test_functionality_FCCLattice():
lattice = test_construct_FCCLattice()
assert lattice.areNeighbors(np.zeros(3, dtype=float),
np.array([0.0, -0.5, 0.5]))
nbs = lattice.getNeighbors(np.zeros(3, dtype=float))
for p in nbs:
assert lattice.areNeighbors(np.zeros(3, dtype=float), p)
assert areEqual(lattice.IAD, sqrt(2) / 2, 1e-4)
assert areEqual(lattice.FCC111LayerSpacing, 1 / sqrt(3), 1e-4)
assert areEqual(lattice.FCC100LayerSpacing, 1 / 2, 1e-4)
assert areEqual(lattice.FCC110LayerSpacing, sqrt(2) / 2, 1e-4)
def test_functionality_CubicLattice():
lattice = test_construct_CubicLattice()
assert lattice.areNeighbors(np.zeros(3, dtype=float),
np.array([1.0, 0.0, 0.0]))
nbs = lattice.getNeighbors(np.zeros(3, dtype=float))
for p in nbs:
assert lattice.areNeighbors(np.zeros(3, dtype=float), p)
assert areEqual(lattice.IAD, 1.0, 1e-4)
def test_functionality_WurtziteLattice():
lattice = test_construct_WurtziteLattice()
assert lattice.areNeighbors(np.zeros(3, dtype=float),
np.array([0.0, 0.0, -3 / sqrt(24)]))
nbs = lattice.getNeighbors(np.zeros(3, dtype=float))
for p in nbs:
assert lattice.areNeighbors(np.zeros(3, dtype=float), p)
assert lattice.isASite(np.zeros(3, dtype=float))
assert lattice.isBSite(np.array([0.0, 0.0, -3 / sqrt(24)]))
assert areEqual(lattice.IAD, sqrt(3 / 8), 1e-4)
assert areEqual(lattice.getLayerSpacing('0001'), sqrt(2 / 3), 1e-4)
assert areEqual(lattice.getLayerSpacing('1100'), sqrt(3) / 2, 1e-4)
assert areEqual(lattice.getLayerSpacing('1120'), 1, 1e-4)
assert areEqual(lattice.getShellSpacing('0001'), sqrt(3) / 2, 1e-4)
assert areEqual(lattice.getShellSpacing('1100'), 1, 1e-4)
assert areEqual(lattice.getShellSpacing('1120'), 1, 1e-4)
assert areEqual(lattice.getUniqueLayerCount('0001'), 2, 1e-4)
assert areEqual(lattice.getUniqueLayerCount('1100'), 2, 1e-4)
assert areEqual(lattice.getUniqueLayerCount('1120'), 1, 1e-4)
def test_functionality_DiamondLattice():
lattice = test_construct_DiamondLattice()
assert lattice.areNeighbors(np.zeros(3, dtype=float),
np.array([0.25, 0.25, 0.25]))
nbs = lattice.getNeighbors(np.zeros(3, dtype=float))
for p in nbs:
assert lattice.areNeighbors(np.zeros(3, dtype=float), p)
assert lattice.isASite(np.zeros(3, dtype=float))
assert lattice.isBSite(np.array([0.25, 0.25, 0.25]))
assert areEqual(lattice.IAD, sqrt(3) / 4, 1e-4)
assert areEqual(lattice.getLayerSpacing('100'), 1 / 4, 1e-4)
assert areEqual(lattice.getLayerSpacing('110'), sqrt(2) / 4, 1e-4)
assert areEqual(lattice.getLayerSpacing('111'), sqrt(3) / 3, 1e-4)
assert areEqual(lattice.getLayerSpacing('112'), sqrt(6) / 12, 1e-4)
assert areEqual(lattice.getShellSpacing('100'), sqrt(8) / 4, 1e-4)
assert areEqual(lattice.getShellSpacing('112'), sqrt(2) / 4, 1e-4)
assert areEqual(lattice.getUniqueLayerCount('100'), 4, 1e-4)
assert areEqual(lattice.getUniqueLayerCount('110'), 2, 1e-4)
assert areEqual(lattice.getUniqueLayerCount('111'), 3, 1e-4)
assert areEqual(lattice.getUniqueLayerCount('112'), 6, 1e-4)
