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

[Atsushi T. <atz...@gm...>]

Hi,

Spglib doesn't provide it. It is expected to be done by users. Because
a user knows what the data is, it is easy to work on the data, but
given unknown data, it is difficult to design those functions.

Togo

On Wed, Mar 1, 2023 at 3:35 PM Ryan Hall <rya...@un...> wrote:
>
> 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.
>
>
>
>
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> Cheers,
>
>
>
> Ryan Hall.
>
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-- 
Atsushi Togo