get_hkl_sets

ReciprocalLatticeVector.get_hkl_sets()

Get unique sets of \({hkl}\) for the vectors and the indices of vectors in each set.

Returns:

hkl_sets – Dictionary with (h, k, l) as keys and a tuple with numpy.ndarray with integers of the vectors (possibly multi-dimensional) in each set. The keys (h, k, l) are rounded to six decimals so that applying integer values (h, k, l) as dictionary keys work.

Return type:

defaultdict

Examples

See ReciprocalLatticeVector for the creation of rlv

>>> rlv
ReciprocalLatticeVector (2,), al (m-3m)
[[1. 1. 1.]
 [2. 0. 0.]]
>>> hkl_sets = rlv.get_hkl_sets()
>>> hkl_sets
defaultdict(<class 'tuple'>, {(2.0, 0.0, 0.0): (array([1]),), (1.0, 1.0, 1.0): (array([0]),)})
>>> hkl_sets[2, 0, 0]
(array([1]),)
>>> rlv[hkl_sets[2, 0, 0]]
ReciprocalLatticeVector (1,), al (m-3m)
[[2. 0. 0.]]