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

Incorrect names of spin channels in PDOS #26

Open
giovannipizzi opened this issue Sep 6, 2022 · 0 comments
Open

Incorrect names of spin channels in PDOS #26

giovannipizzi opened this issue Sep 6, 2022 · 0 comments
Assignees

Comments

@giovannipizzi
Copy link

A name such as "CoS up" for an s angular channel, spin up, for Co, is not correct.

I would write this as :

Co (s↑)

(s in italics lower-case, use unicode for spin direction arrow, with some separation between atom and orbital, e.g. in brackets, ... - the only thing that I think can be different is that we can write s without italics).

This might be due to a bad original choice in AiiDA.
Since this might not be changed at this stage in AiIDA, I suggest two things:

  • allow for an optional input in the __init__, e.g. pdos_names, with e.g. the following format {'CoS up': 'Co (s↑)', ...} to allow to change the label
  • have a list of all possible strings generated by AiiDA, and write below (in this issue, so we can discuss) a table/dictionary of how we want to render (check the AiiDA code to see all options currently implemented, probably here). E.g. {'SP2': 'sp²', 'SP3': 'sp³', ...}'; this could be the default value of the dictionary. This might be probably enough to have nice labels for AiiDA-generated PDOS; if not, we might need to discuss if the python that calls the init` should generate a specific dictionary.

Pinging @mbercx and @unkcpz to both help @dou-du to check the API interface for the __init__, and check the final graphical result for the PDOS legend labels.

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

2 participants