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 wrapping kpoints at -0.5/0.5 #39

Merged
merged 1 commit into from
Nov 6, 2023
Merged

Fix wrapping kpoints at -0.5/0.5 #39

merged 1 commit into from
Nov 6, 2023

Conversation

zhubonan
Copy link
Contributor

@zhubonan zhubonan commented Nov 6, 2023

Enforce that the kpoints to be wrapped between [-0.5, 0.5), as the previous code may generate both -0.5 and 0.5 due to finite precision. This is achieved by check if the wrapped point is close to 0.5 (<1e-7). If so, it will be changed to -0.5.

Enforce that the kpoints to be wrapped between [-0.5, 0.5), as the
previous code may generated both -0.5 and 0.5 due to finite precision.
This is a achieved by check if the wrapped point is close to 0.5
(<1e-7). If so, it will be changed to -0.5.
@zhubonan zhubonan merged commit e34cef9 into main Nov 6, 2023
12 checks passed
@kavanase kavanase deleted the pr-kpoint-wrap-fix branch November 16, 2023 20:40
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