# Wulfric - Cell, Atoms, K-path.
# Copyright (C) 2023-2025 Andrey Rybakov
#
# e-mail: anry@uv.es, web: adrybakov.com
#
# This program is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program. If not, see <https://www.gnu.org/licenses/>.
from math import cos, pi, sin
from wulfric.cell._sc_constructors import (
BCC,
BCT,
CUB,
FCC,
HEX,
MCL,
MCLC,
ORC,
ORCC,
ORCF,
ORCI,
RHL,
TET,
TRI,
)
from wulfric.constants._numerical import TORADIANS
from wulfric.constants._sc_notation import BRAVAIS_LATTICE_VARIATIONS
# Save local scope at this moment
old_dir = set(dir())
old_dir.add("old_dir")
[docs]
def get_cell_example(lattice_variation: str = None, convention: str = "sc"):
r"""
Examples of the Bravais lattices as defined in the paper by Setyawan and Curtarolo [1]_.
Parameters
----------
lattice_variation : str, optional
Name of the lattice type or variation to be returned. For available names see
documentation of each :ref:`user-guide_conventions_bravais-lattices`.
Case-insensitive.
convention : str, default "sc"
Name of the convention that is used for cell standardization. Case-insensitive.
Supported conventions are
* "sc" - for Setyawan and Curtarolo [1]_.
Returns
-------
cell : (3, 3) :numpy:`ndarray`
Matrix of a direct cell, rows are interpreted as vectors.
.. code-block:: python
cell = [[a1_x, a1_y, a1_z],
[a2_x, a2_y, a2_z],
[a3_x, a3_y, a3_z]]
Raises
------
ValueError
If ``convention`` is not supported.
References
----------
.. [1] Setyawan, W. and Curtarolo, S., 2010.
High-throughput electronic band structure calculations: Challenges and tools.
Computational materials science, 49(2), pp. 299-312.
Examples
--------
.. doctest::
>>> import wulfric as wulf
>>> wulf.cell.get_cell_example("cub")
array([[3.14159265, 0. , 0. ],
[0. , 3.14159265, 0. ],
[0. , 0. , 3.14159265]])
>>> wulf.cell.get_cell_example("ORCF3")
array([[0. , 1.96349541, 2.61799388],
[1.57079633, 0. , 2.61799388],
[1.57079633, 1.96349541, 0. ]])
"""
convention = convention.lower()
if convention != "sc":
raise ValueError(
f'"{convention}" convention is not supported. Supported is "sc".'
)
correct_inputs = set(map(lambda x: x.lower(), BRAVAIS_LATTICE_VARIATIONS)).union(
set(
map(
lambda x: x.translate(str.maketrans("", "", "12345ab")).lower(),
BRAVAIS_LATTICE_VARIATIONS,
)
)
)
if (
not isinstance(lattice_variation, str)
or lattice_variation.lower() not in correct_inputs
):
message = f"There is no {lattice_variation} Bravais lattice. Available examples are:\n"
for name in BRAVAIS_LATTICE_VARIATIONS:
message += f" * {name}\n"
raise ValueError(message)
lattice_variation = lattice_variation.lower()
if lattice_variation == "cub":
cell = CUB(pi)
elif lattice_variation == "fcc":
cell = FCC(pi)
elif lattice_variation == "bcc":
cell = BCC(pi)
elif lattice_variation == "tet":
cell = TET(pi, 1.5 * pi)
elif lattice_variation in ["bct1", "bct"]:
cell = BCT(1.5 * pi, pi)
elif lattice_variation == "bct2":
cell = BCT(pi, 1.5 * pi)
elif lattice_variation == "orc":
cell = ORC(pi, 1.5 * pi, 2 * pi)
elif lattice_variation in ["orcf1", "orcf"]:
cell = ORCF(0.7 * pi, 5 / 4 * pi, 5 / 3 * pi)
elif lattice_variation == "orcf2":
cell = ORCF(1.2 * pi, 5 / 4 * pi, 5 / 3 * pi)
elif lattice_variation == "orcf3":
cell = ORCF(pi, 5 / 4 * pi, 5 / 3 * pi)
elif lattice_variation == "orci":
return ORCI(pi, 1.3 * pi, 1.7 * pi)
elif lattice_variation == "orcc":
cell = ORCC(pi, 1.3 * pi, 1.7 * pi)
elif lattice_variation == "hex":
cell = HEX(pi, 2 * pi)
elif lattice_variation in ["rhl1", "rhl"]:
# If alpha = 60 it is effectively FCC!
cell = RHL(pi, 70)
elif lattice_variation == "rhl2":
cell = RHL(pi, 110)
elif lattice_variation == "mcl":
cell = MCL(pi, 1.3 * pi, 1.6 * pi, alpha=75)
elif lattice_variation in ["mclc1", "mclc"]:
cell = MCLC(pi, 1.4 * pi, 1.7 * pi, 80)
elif lattice_variation == "mclc2":
cell = MCLC(1.4 * pi * sin(75 * TORADIANS), 1.4 * pi, 1.7 * pi, 75)
elif lattice_variation == "mclc3":
b = pi
x = 1.1
alpha = 78
ralpha = alpha * TORADIANS
c = b * (x**2) / (x**2 - 1) * cos(ralpha) * 1.8
a = x * b * sin(ralpha)
cell = MCLC(a, b, c, alpha)
elif lattice_variation == "mclc4":
b = pi
x = 1.2
alpha = 65
ralpha = alpha * TORADIANS
c = b * (x**2) / (x**2 - 1) * cos(ralpha)
a = x * b * sin(ralpha)
cell = MCLC(a, b, c, alpha)
elif lattice_variation == "mclc5":
b = pi
x = 1.4
alpha = 53
ralpha = alpha * TORADIANS
c = b * (x**2) / (x**2 - 1) * cos(ralpha) * 0.9
a = x * b * sin(ralpha)
cell = MCLC(a, b, c, alpha)
elif lattice_variation in ["tri1a", "tri1", "tri", "tria"]:
cell = TRI(1, 1.5, 2, 120, 110, 100, input_reciprocal=True)
elif lattice_variation in ["tri2a", "tri2"]:
cell = TRI(1, 1.5, 2, 120, 110, 90, input_reciprocal=True)
elif lattice_variation in ["tri1b", "trib"]:
cell = TRI(1, 1.5, 2, 60, 70, 80, input_reciprocal=True)
elif lattice_variation == "tri2b":
cell = TRI(1, 1.5, 2, 60, 70, 90, input_reciprocal=True)
return cell
# Populate __all__ with objects defined in this file
__all__ = list(set(dir()) - old_dir)
# Remove all semi-private objects
__all__ = [i for i in __all__ if not i.startswith("_")]
del old_dir
