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

PBC gaussian density fitting GPU kernels #297

Open
wants to merge 35 commits into
base: master
Choose a base branch
from
Open

Conversation

sunqm
Copy link
Collaborator

@sunqm sunqm commented Dec 31, 2024

  • Add PBC 3c2e short-range ERIs
  • Improve accuracy of analytical FT
  • Enable PBC GDF in HF, kpoint-HF, DFT, kpoint-DFT
  • This implementation can produce integral tensors with the required accuracy. However, the GPU memory footprint and efficiency are not optimal.

@wxj6000 wxj6000 added this to the v1.4.0 milestone Jan 3, 2025
@sunqm sunqm changed the title PBC 3c2e short-range ERIs PBC gaussian density fitting GPU kernels Jan 18, 2025
@sunqm sunqm marked this pull request as ready for review January 24, 2025 19:09
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