def test_B3():
from numpy import all
from pylada.ce import cluster_factory
from pylada.crystal import binary
def topos(s):
return lattice[s[1]].pos + s[0]
# test multi-lattice with different occupations.
lattice = binary.zinc_blende()
lattice[0].type = ['Si', 'Ge']
lattice[1].type = ['Si', 'Ge', 'C']
a = cluster_factory(lattice, B3=1)
assert len(a) == 2
for cluster in a:
assert all(abs(abs(topos(cluster.spins[1]) - topos(cluster.spins[0])) - 0.25) < 1e-8)
assert all(abs(abs(topos(cluster.spins[2]) - topos(cluster.spins[0])) - 0.25) < 1e-8)
# test multi-lattice with same occupations.
lattice = binary.zinc_blende()
lattice[0].type = ['Si', 'Ge']
lattice[1].type = ['Si', 'Ge']
a = cluster_factory(lattice, B3=1)
assert len(a) == 1
for cluster in a:
assert all(abs(abs(topos(cluster.spins[1]) - topos(cluster.spins[0])) - 0.25) < 1e-8)
assert all(abs(abs(topos(cluster.spins[2]) - topos(cluster.spins[0])) - 0.25) < 1e-8)
def test_J1(): from numpy import all from pylada.ce import cluster_factory from pylada.crystal import binary # test multi-lattice with different occupations. lattice = binary.zinc_blende() lattice[0].type = ['Si', 'Ge'] lattice[1].type = ['Si', 'Ge', 'C'] a = cluster_factory(lattice, J1=True) assert len(a) == 2 assert all(all(abs(u.spins['position']) < 1e-8) for u in a) assert a[0].spins['sublattice'] == 0 assert a[1].spins['sublattice'] == 1 # test multi-lattice with same occupations. lattice = binary.zinc_blende() lattice[0].type = ['Si', 'Ge'] lattice[1].type = ['Si', 'Ge'] a = cluster_factory(lattice, J1=True) assert len(a) == 1 assert all(all(abs(u.spins['position']) < 1e-8) for u in a) assert a[0].spins['sublattice'] == 0
def test_J0(): from pylada.ce import cluster_factory from pylada.crystal import binary lattice = binary.zinc_blende() lattice[0].type = ['Si', 'Ge'] lattice[1].type = ['Si', 'Ge', 'C'] a = cluster_factory(lattice, J0=True) assert len(a) == 1 assert a[0].order == 0
def test_B2(): from numpy import all from pylada.ce import cluster_factory from pylada.crystal import binary # test multi-lattice with different occupations. lattice = binary.zinc_blende() lattice[0].type = ['Si', 'Ge'] lattice[1].type = ['Si', 'Ge', 'C'] a = cluster_factory(lattice, B2=1) assert len(a) == 2 assert all(a[0].spins['sublattice'] == [0, 1]) assert all(abs(a[0].spins['position'][0]) < 1e-8) vector = a[0].spins[1] assert abs(sum((lattice[vector[1]].pos + vector[0])**2) - 3*0.25*0.25) < 1e-8 assert all(a[1].spins['sublattice'] == [1, 0]) assert all(abs(a[1].spins['position'][0]) < 1e-8) assert all(abs(a[1].spins['position'][1]) < 1e-8) a = cluster_factory(lattice, B2=2) assert len(a) == 4 a = cluster_factory(lattice, B2=3) assert len(a) == 6 # test multi-lattice with same occupations. lattice = binary.zinc_blende() lattice[0].type = ['Si', 'Ge'] lattice[1].type = ['Si', 'Ge'] a = cluster_factory(lattice, B2=1) assert len(a) == 1 a = cluster_factory(lattice, B2=2) assert len(a) == 2 a = cluster_factory(lattice, B2=3) assert len(a) == 3
