def test_converter(transformation, frac_coords):
converter = DerivativeMultiLatticeHash(transformation, frac_coords)
index = converter.index
num_sites = converter.num_sites
all_factors = converter.get_all_factors()
assert len({tuple(f) for f in all_factors}) == index
all_lattice_points = converter.get_lattice_points()
assert len({tuple(f) for f in all_lattice_points}) == index
all_periodic_sites = converter.get_canonical_sites_list()
assert len(set(all_periodic_sites)) == num_sites
all_dsites = converter.get_distinct_derivative_sites_list()
for dsite in all_dsites:
csite, derivative_jimage = converter.hash_derivative_site(dsite, return_image=True)
fcoords1 = converter.get_frac_coords(dsite)
fcoords2 = (
converter.displacement_set[dsite.site_index]
+ np.dot(converter.left_inv, csite.factor)
+ np.dot(converter.hnf, derivative_jimage)
)
assert np.allclose(fcoords1, fcoords2)
for csite in all_periodic_sites:
ind = converter.ravel_canonical_site(csite)
csite2 = converter.unravel_to_canonical_site(ind)
assert csite2 == csite
def test_converter():
list_transformations = [
np.diag((2, 2, 2)),
np.array([[-1, 1, 1], [1, -1, 1], [1, 1, -1]]),
np.array([[-1, 1, 1], [1, -1, 1], [-1, -1, 1]]), # negative determinat
]
list_frac_coords = [
np.array([[0, 0, 0]]),
np.array([[0, 0, 0], [0.5, 0.5, 0.5]])
]
for transformation in list_transformations:
for frac_coords in list_frac_coords:
converter = DerivativeMultiLatticeHash(transformation, frac_coords)
index = converter.index
num_sites = converter.num_sites
all_factors = converter.get_all_factors()
assert len(set([tuple((f)) for f in all_factors])) == index
all_lattice_points = converter.get_lattice_points()
assert len(set([tuple(f) for f in all_lattice_points])) == index
all_periodic_sites = converter.get_canonical_sites_list()
assert len(set(all_periodic_sites)) == num_sites
all_dsites = converter.get_distinct_derivative_sites_list()
for dsite in all_dsites:
csite, derivative_jimage = converter.hash_derivative_site(
dsite, return_image=True)
fcoords1 = converter.get_frac_coords(dsite)
fcoords2 = (converter.displacement_set[dsite.site_index] +
np.dot(converter.left_inv, csite.factor) +
np.dot(converter.hnf, derivative_jimage))
assert np.allclose(fcoords1, fcoords2)
for csite in all_periodic_sites:
ind = converter.ravel_canonical_site(csite)
csite2 = converter.unravel_to_canonical_site(ind)
assert csite2 == csite