def symmetry_ops(self):
"""
Retrieve magnetic symmetry operations of the space group.
:return: List of :class:`pymatgen.core.operations.MagSymmOp`
"""
ops = [op_data['op'] for op_data in self._data['bns_operators']]
# add lattice centerings
centered_ops = []
lattice_vectors = [l['vector'] for l in self._data['bns_lattice']]
for vec in lattice_vectors:
if not (np.array_equal(vec, [1, 0, 0])
or np.array_equal(vec, [0, 1, 0])
or np.array_equal(vec, [0, 0, 1])):
for op in ops:
new_vec = op.translation_vector + vec
new_op = MagSymmOp.from_rotation_and_translation_and_time_reversal(op.rotation_matrix,
translation_vec=new_vec,
time_reversal=op.time_reversal)
centered_ops.append(new_op)
ops = ops+centered_ops
return ops
def _parse_operators(b):
'''Parses compact binary representation into list of MagSymmOps.'''
if len(b) == 0: # e.g. if magtype != 4, OG setting == BNS setting, and b == [] for OG symmops
return None
raw_symops = [b[i:i+6] for i in range(0, len(b), 6)]
symops = []
for r in raw_symops:
point_operator = _get_point_operator(r[0])
translation_vec = [r[1]/r[4], r[2]/r[4], r[3]/r[4]]
time_reversal = r[5]
op = MagSymmOp.from_rotation_and_translation_and_time_reversal(rotation_matrix=point_operator['matrix'],
translation_vec=translation_vec,
time_reversal=time_reversal)
# store string representation, e.g. (2x|1/2,1/2,1/2)'
seitz = '({0}|{1},{2},{3})'.format(point_operator['symbol'],
Fraction(translation_vec[0]),
Fraction(translation_vec[1]),
Fraction(translation_vec[2]))
if time_reversal == -1:
seitz += '\''
symops.append({'op': op, 'str': seitz})
return symops
def transform_symmop(
self, symmop: Union[SymmOp,
MagSymmOp]) -> Union[SymmOp, MagSymmOp]:
"""
Takes a symmetry operation and transforms it.
:param symmop: SymmOp or MagSymmOp
:return:
"""
W = symmop.rotation_matrix
w = symmop.translation_vector
Q = np.linalg.inv(self.P)
W_ = np.matmul(np.matmul(Q, W), self.P)
I = np.identity(3)
w_ = np.matmul(Q, (w + np.matmul(W - I, self.p)))
w_ = np.mod(w_, 1.0)
if isinstance(symmop, MagSymmOp):
return MagSymmOp.from_rotation_and_translation_and_time_reversal(
rotation_matrix=W_,
translation_vec=w_,
time_reversal=symmop.time_reversal,
tol=symmop.tol,
)
if isinstance(symmop, SymmOp):
return SymmOp.from_rotation_and_translation(rotation_matrix=W_,
translation_vec=w_,
tol=symmop.tol)
raise RuntimeError
def symmetry_ops(self):
"""
Retrieve magnetic symmetry operations of the space group.
:return: List of :class:`pymatgen.core.operations.MagSymmOp`
"""
ops = [op_data["op"] for op_data in self._data["bns_operators"]]
# add lattice centerings
centered_ops = []
lattice_vectors = [l["vector"] for l in self._data["bns_lattice"]]
for vec in lattice_vectors:
if not (np.array_equal(vec, [1, 0, 0]) or np.array_equal(
vec, [0, 1, 0]) or np.array_equal(vec, [0, 0, 1])):
for op in ops:
new_vec = op.translation_vector + vec
new_op = MagSymmOp.from_rotation_and_translation_and_time_reversal(
op.rotation_matrix,
translation_vec=new_vec,
time_reversal=op.time_reversal,
)
centered_ops.append(new_op)
ops = ops + centered_ops
# apply jones faithful transformation
ops = [self.jf.transform_symmop(op) for op in ops]
return ops
def _parse_operators(b):
"""Parses compact binary representation into list of MagSymmOps."""
if len(
b
) == 0: # e.g. if magtype != 4, OG setting == BNS setting, and b == [] for OG symmops
return None
raw_symops = [b[i:i + 6] for i in range(0, len(b), 6)]
symops = []
for r in raw_symops:
point_operator = _get_point_operator(r[0])
translation_vec = [r[1] / r[4], r[2] / r[4], r[3] / r[4]]
time_reversal = r[5]
op = MagSymmOp.from_rotation_and_translation_and_time_reversal(
rotation_matrix=point_operator["matrix"],
translation_vec=translation_vec,
time_reversal=time_reversal,
)
# store string representation, e.g. (2x|1/2,1/2,1/2)'
seitz = "({0}|{1},{2},{3})".format(
point_operator["symbol"],
Fraction(translation_vec[0]),
Fraction(translation_vec[1]),
Fraction(translation_vec[2]),
)
if time_reversal == -1:
seitz += "'"
symops.append({"op": op, "str": seitz})
return symops
def symmetry_ops(self):
"""
Retrieve magnetic symmetry operations of the space group.
:return: List of :class:`pymatgen.core.operations.MagSymmOp`
"""
ops = [op_data['op'] for op_data in self._data['bns_operators']]
# add lattice centerings
centered_ops = []
lattice_vectors = [l['vector'] for l in self._data['bns_lattice']]
for vec in lattice_vectors:
if not (np.array_equal(vec, [1, 0, 0]) or np.array_equal(
vec, [0, 1, 0]) or np.array_equal(vec, [0, 0, 1])):
for op in ops:
new_vec = op.translation_vector + vec
new_op = MagSymmOp.from_rotation_and_translation_and_time_reversal(
op.rotation_matrix,
translation_vec=new_vec,
time_reversal=op.time_reversal)
centered_ops.append(new_op)
ops = ops + centered_ops
return ops
def transform_symmop(self, symmop):
# type: (Union[SymmOp, MagSymmOp]) -> Union[SymmOp, MagSymmOp]
"""
Takes a symmetry operation and transforms it.
:param symmop: SymmOp or MagSymmOp
:return:
"""
W = symmop.rotation_matrix
w = symmop.translation_vector
Q = np.linalg.inv(self.P)
W_ = np.matmul(np.matmul(Q, W), self.P)
I = np.identity(3)
w_ = np.matmul(Q, (w + np.matmul(W - I, self.p)))
if isinstance(symmop, MagSymmOp):
return MagSymmOp.from_rotation_and_translation_and_time_reversal(rotation_matrix=W_,
translation_vec=w_,
time_reversal=symmop.time_reversal,
tol=symmop.tol)
elif isinstance(symmop, SymmOp):
return SymmOp.from_rotation_and_translation(rotation_matrix=W_, translation_vec=w_, tol=symmop.tol)