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

Complete PySCF twist implementation #5088

Open
prckent opened this issue Jul 12, 2024 · 0 comments
Open

Complete PySCF twist implementation #5088

prckent opened this issue Jul 12, 2024 · 0 comments
Assignees

Comments

@prckent
Copy link
Contributor

prckent commented Jul 12, 2024

As per the discussion in #5073 , a few more updates to the converters are needed for problem free support of twists and supercells.

When completed, to guard against incorrect minus signs and similar small mistakes, it is would be worth verifying that the correct HF energy is obtained at a few twists. e.g. Run single k-point at gamma, x, somewhere arbitrary, similar to the checks done for plane waves/splines.

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

No branches or pull requests

2 participants