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"""
Function-like objects that creates cubic clusters.
"""
import numpy as np
from ase.cluster.factory import ClusterFactory
from ase.data import reference_states as _refstate
class SimpleCubicFactory(ClusterFactory):
spacegroup = 221
xtal_name = 'sc'
def get_lattice_constant(self):
"Get the lattice constant of an element with cubic crystal structure."
symmetry = _refstate[self.atomic_numbers[0]]['symmetry']
if symmetry != self.xtal_name:
raise ValueError(f"Cannot guess the {self.xtal_name} " +
"lattice constant of an element with crystal " +
f"structure {symmetry}.")
return _refstate[self.atomic_numbers[0]]['a']
def set_basis(self):
a = self.lattice_constant
if not isinstance(a, (int, float)):
raise ValueError(
f"Improper lattice constant for {self.xtal_name} crystal.")
self.lattice_basis = np.array([[a, 0., 0.],
[0., a, 0.],
[0., 0., a]])
self.resiproc_basis = self.get_resiproc_basis(self.lattice_basis)
SimpleCubic = SimpleCubicFactory()
class BodyCenteredCubicFactory(SimpleCubicFactory):
spacegroup = 229
xtal_name = 'bcc'
atomic_basis = np.array([[0., 0., 0.],
[.5, .5, .5]])
BodyCenteredCubic = BodyCenteredCubicFactory()
class FaceCenteredCubicFactory(SimpleCubicFactory):
spacegroup = 225
xtal_name = 'fcc'
atomic_basis = np.array([[0., 0., 0.],
[0., .5, .5],
[.5, 0., .5],
[.5, .5, 0.]])
FaceCenteredCubic = FaceCenteredCubicFactory()
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