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

Fixes for Hubbard U+V non magnetic case #788

Merged
merged 6 commits into from
Nov 28, 2022

Conversation

mtaillefumier
Copy link
Collaborator

I misplaced some factor 2.0 in the potential and forgot the factor two in the calculations of the hubbard energy and one-electron contribution.

Now QE and QE-sirius give the same answer for LiCoO.

we can squash these commits.

@mtaillefumier mtaillefumier merged commit 47cf4db into electronic-structure:develop Nov 28, 2022
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