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

change mo_occ dimension detection #130

Open
wants to merge 4 commits into
base: master
Choose a base branch
from
Open

change mo_occ dimension detection #130

wants to merge 4 commits into from

Conversation

tom-bickley
Copy link
Contributor

changed the detection of restricted/unrestricted mo occupancy. Instead of looking at self.scf_method.mo_occ.ndim which still returns 1 for unrestricted scf objects, it checks if the first element of mo_occ is a np.float or np.ndarray object.

This seems to work and charged hamiltonians are built but will need to test further.

@tom-bickley tom-bickley self-assigned this Sep 25, 2024
@TimWeaving TimWeaving marked this pull request as ready for review September 26, 2024 12:20
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.

2 participants