A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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2 years ago
"""Function-like objects creating tetragonal lattices.
The following lattice creators are defined:
SimleTetragonal
CenteredTetragonal
"""
from ase.lattice.orthorhombic import (SimpleOrthorhombicFactory,
BodyCenteredOrthorhombicFactory)
class _Tetragonalize:
"A mixin class for implementing tetragonal crystals as orthorhombic ones."
# The name of the crystal structure in ChemicalElements
xtal_name = "tetragonal"
def make_crystal_basis(self):
lattice = self.latticeconstant
if isinstance(lattice, type({})):
lattice['b/a'] = 1.0
else:
if len(lattice) == 2:
lattice = (lattice[0], lattice[0], lattice[1])
else:
raise ValueError(
'Improper lattice constants for tetragonal crystal.')
self.latticeconstant = lattice
self.orthobase.make_crystal_basis(self)
class SimpleTetragonalFactory(_Tetragonalize, SimpleOrthorhombicFactory):
"A factory for creating simple tetragonal lattices."
orthobase = SimpleOrthorhombicFactory
SimpleTetragonal = SimpleTetragonalFactory()
class CenteredTetragonalFactory(_Tetragonalize,
BodyCenteredOrthorhombicFactory):
"A factory for creating centered tetragonal lattices."
orthobase = BodyCenteredOrthorhombicFactory
CenteredTetragonal = CenteredTetragonalFactory()