Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Make basis choices in irrfbz_path and wignerseitz agree #5

Closed
thchr opened this issue May 24, 2021 · 0 comments
Closed

Make basis choices in irrfbz_path and wignerseitz agree #5

thchr opened this issue May 24, 2021 · 0 comments

Comments

@thchr
Copy link
Owner

thchr commented May 24, 2021

Right now, wignerseitz will iterate to give points in a cartesian basis (but embeds the underlying basis) but irrfbz_path iterates to return points in the lattice basis (and doesn't embed the underlying basis - but can be converted via cartesianize!).

We should make these two consistent. Since the core utility for other applications will be irrfbz_path, and since they - I guess - would be more likely to want elements in a lattice basis, I guess it makes more sense to have everything in the lattice basis by default, and make it more ergonomic to convert to a cartesian basis (by referencing an embedded basis).

The downside to embedding the basis e.g. in a KPath is that we then need to be able to go between conventional and primitive basis vectors - which means either depending on Crystalline or vendoring parts of it.

@thchr thchr closed this as completed in f32a826 Jul 13, 2021
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant