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

Integral backend changes #473

Merged
merged 3 commits into from
Apr 30, 2021
Merged

Integral backend changes #473

merged 3 commits into from
Apr 30, 2021

Conversation

awvwgk
Copy link
Member

@awvwgk awvwgk commented Apr 29, 2021

  • slightly more consistent way to evaluate integrals

500 atom wall time reduces from 5.8s -> 5.4s (8 cores, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz).
4.7k atom memory usage reduced from 12G @ 10 cores to 1G @ 16 cores (see #474).

- slightly more consistent way to evaluate integrals
- only calculate one diagonal in shared mode
- symmetrize afterwards in shared mode
@awvwgk awvwgk added this to the v6.4.1 milestone Apr 30, 2021
@awvwgk awvwgk merged commit e5c5bef into grimme-lab:master Apr 30, 2021
@awvwgk awvwgk deleted the h0 branch April 30, 2021 11:42
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