def test_crossover(self):
"""Tests that disabling/enabling crossover works as expected."""
pos = [[0.1, 0.1, 0.1]]
species = [1, 8]
nmax = 5
lmax = 5
# GTO
desc = SOAP(
species=species,
rbf="gto",
crossover=True,
rcut=3,
nmax=nmax,
lmax=lmax,
periodic=False,
)
hh_loc_full = desc.get_location(("H", "H"))
oo_loc_full = desc.get_location(("O", "O"))
full_output = desc.create(H2O, positions=pos)
desc.crossover = False
hh_loc = desc.get_location(("H", "H"))
oo_loc = desc.get_location(("O", "O"))
partial_output = desc.create(H2O, positions=pos)
self.assertTrue(oo_loc_full != oo_loc)
self.assertTrue(
np.array_equal(full_output[:, hh_loc_full], partial_output[:, hh_loc])
)
self.assertTrue(
np.array_equal(full_output[:, oo_loc_full], partial_output[:, oo_loc])
)
# Polynomial
desc = SOAP(
species=species,
rbf="polynomial",
crossover=True,
rcut=3,
nmax=lmax,
lmax=lmax,
periodic=False,
)
hh_loc_full = desc.get_location(("H", "H"))
oo_loc_full = desc.get_location(("O", "O"))
full_output = desc.create(H2O, pos)
desc.crossover = False
hh_loc = desc.get_location(("H", "H"))
oo_loc = desc.get_location(("O", "O"))
partial_output = desc.create(H2O, pos)
self.assertTrue(oo_loc_full != oo_loc)
self.assertTrue(
np.array_equal(full_output[:, hh_loc_full], partial_output[:, hh_loc])
)
self.assertTrue(
np.array_equal(full_output[:, oo_loc_full], partial_output[:, oo_loc])
)
def test_crossover(self):
"""Tests that disabling/enabling crossover works as expected.
"""
pos = [[0.1, 0.1, 0.1]]
# GTO
desc = SOAP(species=[1, 8],
rbf="gto",
crossover=True,
rcut=3,
nmax=5,
lmax=5,
periodic=False)
n_elem_feat = desc.get_number_of_element_features()
full_output = desc.create(H2O, positions=pos)
desc.crossover = False
partial_output = desc.create(H2O, positions=pos)
self.assertTrue(
np.array_equal(full_output[:, 0:n_elem_feat],
partial_output[:, 0:n_elem_feat]))
self.assertTrue(
np.array_equal(full_output[:, 2 * n_elem_feat:],
partial_output[:, n_elem_feat:]))
# Polynomial
desc = SOAP(species=[1, 8],
rbf="polynomial",
crossover=True,
rcut=3,
nmax=5,
lmax=5,
periodic=False)
n_elem_feat = desc.get_number_of_element_features()
full_output = desc.create(H2O, pos)
desc.crossover = False
partial_output = desc.create(H2O, pos)
self.assertTrue(
np.array_equal(full_output[:, 0:n_elem_feat],
partial_output[:, 0:n_elem_feat]))
self.assertTrue(
np.array_equal(full_output[:, 2 * n_elem_feat:],
partial_output[:, n_elem_feat:]))