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

Fix/g orbitals #12

Open
wants to merge 6 commits into
base: master
Choose a base branch
from
Open

Fix/g orbitals #12

wants to merge 6 commits into from

Conversation

cpignedoli
Copy link
Member

added g orbitals needed e.g. for Tb.
Making some cleaning for the prefactors and adding a mathematica notebook to check them and in case generate higher level harmonics.

We should consider using harmonics with r=1 as it is done in CP2K

@cpignedoli cpignedoli marked this pull request as ready for review October 24, 2023 14:46
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

Successfully merging this pull request may close these issues.

1 participant