def get_reduced_bases(lattice, method='niggli', tolerance=1e-5):
"""Search kinds of shortest basis vectors
Parameters
----------
lattice : ndarray or list of list
Basis vectors by row vectors, [a, b, c]^T
shape=(3, 3)
method : str
delaunay: Delaunay reduction
niggli: Niggli reduction
tolerance : float
Tolerance to find shortest basis vecotrs
Returns
--------
Reduced basis as row vectors, [a_red, b_red, c_red]^T
dtype='double'
shape=(3, 3)
order='C'
References
---------
[1] https://nvlpubs.nist.gov/nistpubs/sp958-lide/188-190.pdf
"""
if method == 'niggli':
return spg.niggli_reduce(lattice, eps=tolerance)
else:
return spg.delaunay_reduce(lattice, eps=tolerance)
def get_reduced_bases(lattice,
method='delaunay',
tolerance=1e-5):
"""Search kinds of shortest basis vectors
Parameters
----------
lattice : ndarray or list of list
Basis vectors by row vectors, [a, b, c]^T
shape=(3, 3)
method : str
delaunay: Delaunay reduction
niggli: Niggli reduction
tolerance : float
Tolerance to find shortest basis vecotrs
Returns
--------
Reduced basis as row vectors, [a_red, b_red, c_red]^T
dtype='double'
shape=(3, 3)
order='C'
"""
if method == 'niggli':
return spg.niggli_reduce(lattice, eps=tolerance)
else:
return spg.delaunay_reduce(lattice, eps=tolerance)
def get_reduced_bases(lattice,
method='delaunay',
tolerance=1e-5):
"""Search kinds of shortest basis vectors
Parameters
----------
lattice: ndarray or list of list
Basis vectors by row vectors, [a, b, c]^T
shape=(3,3)
method: str
delaunay: Delaunay reduction
niggli: Niggli reduction
tolerance: float
Tolerance to find shortest basis vecotrs
Returns
--------
Reduced basis as row vectors, [a_red, b_red, c_red]^T
"""
if method == 'niggli':
return spg.niggli_reduce(lattice, eps=tolerance)
else:
return spg.delaunay_reduce(lattice, eps=tolerance)
def get_reduced_bases(lattice, method='delaunay', tolerance=1e-5):
"""Apply reduction to basis vectors
args:
basis as row vectors, [a, b, c]^T
return:
reduced basin as row vectors, [a_red, b_red, c_red]^T
"""
if method == 'niggli':
return spg.niggli_reduce(lattice, eps=tolerance)
else:
return spg.delaunay_reduce(lattice, eps=tolerance)
def get_reduced_bases(lattice,
method='delaunay',
tolerance=1e-5):
"""Apply reduction to basis vectors
args:
basis as row vectors, [a, b, c]^T
return:
reduced basin as row vectors, [a_red, b_red, c_red]^T
"""
if method == 'niggli':
return spg.niggli_reduce(lattice, eps=tolerance)
else:
return spg.delaunay_reduce(lattice, eps=tolerance)
