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 gradient rotation in CFOUR calculator #316

Open
wants to merge 1 commit into
base: master
Choose a base branch
from

Conversation

greghjones
Copy link
Contributor

I committed a bug some time ago in the rotation of the gradient between the CFOUR and pysisyphus coordinate frames. The numpy SVD function returns Vh, whereas the code originally assumed it returned V.

Not sure how this was working at all previously, to be honest.

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