[Spglib-users] Irreducible Kpoints from array of arbitrary Kpoints

[Ryan H. <rya...@un...>]

To whom it may concern,

A useful function in the spglib python wrapper is the get_ir_reciprocal_mesh and associated map function. As I understand, these methods operate on a structure to determine the set of irreducible mesh points from a Monkhorst-pack style mesh given by a tuple of ints.

I wondered whether spglib provides similar functionality for determining the irreducible set of kpoints from a non-structured set of kpoints.

E.g. instead of a mesh, the input would be be an Nx3 numpy array or array_like where each row corresponds to a kpoint in fractional coordinates. The function would then return the subset and/or mapping from this set to the irreducible set.


Cheers,

Ryan Hall.