Handle case when trace of a rotation matrix is slightly larger than 3

Z2PackDev / symmetry_representation

Describing and constructing symmetry operations and their representations.

https://symmetry-representation.greschd.ch

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Handle case when trace of a rotation matrix is slightly larger than 3 #10

Closed greschd closed 4 years ago

greschd commented 4 years ago

In _spin_reps_numeric, a trace which is slightly larger than 3 (due to numeric inaccuracy?) will lead to an invalid value in the np.arccos call. This should be fixed, probably by truncating the value of tr.