Smear add-on is not available for pbc open-shell calculation
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feature request
- Dominant language
- Cuda
- Stars
- 351
- Forks
- 84
- Avg merge
- 3d 2h
- Merged PRs (30d)
- 35
Description
Greetings to the team!
I notice that smear add-on is not available for pbc open-shell calculation, such as KROKS. Hope that smearing method can be implemented in pbc open-shell calculation, then we can use it to calculate ferromagnetic metals.
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by locating the existing smearing implementation and the code path for periodic-boundary open-shell KROKS calculations. Determine how smearing should be integrated for ferromagnetic-metal calculations, then add validation for the supported case and confirm the relevant calculation completes correctly.
Written by the indexing model from the issue text.
Assessment
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100