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.

Sign up for GitHub

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

Jump to bottom

Fix MSD bug #153

Merged
merged 3 commits into from
Sep 16, 2022
Merged

Fix MSD bug #153

merged 3 commits into from
Sep 16, 2022

Conversation

fdmalone
Copy link
Collaborator

Fix bug in wicks code when nalpha != nbeta (also added unit test.)

Should fix #152

@fdmalone fdmalone mentioned this pull request Sep 15, 2022
Closed
linusjoonho
linusjoonho reviewed Sep 15, 2022
View reviewed changes
Copy link
Collaborator

@linusjoonho linusjoonho left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

For closed shell, don't we gain by not storing alpha and beta intermediates separately?

@fdmalone
Copy link
Collaborator Author

This specialization isn't implemented. I think in the restricted MO basis we can probably also just build max(na,nb) intermediate and reuse?

@fdmalone
Copy link
Collaborator Author

Actually, do we ever need beta component of intermediates for PHMSD?

linusjoonho
linusjoonho approved these changes Sep 16, 2022
View reviewed changes
Copy link
Collaborator

@linusjoonho linusjoonho left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

LGTM

@linusjoonho linusjoonho merged commit b324712 into main Sep 16, 2022
@linusjoonho linusjoonho mentioned this pull request Sep 21, 2022
Closed
@fdmalone fdmalone deleted the fix_msd_example branch December 23, 2022 06:59
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@linusjoonho linusjoonho linusjoonho approved these changes

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.

02-multi_determinant not working
2 participants
@fdmalone @linusjoonho