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

"pyscf.scf.jk.get_jk" in GPU? #182

Open
yskim123 opened this issue Jul 11, 2024 · 1 comment
Open

"pyscf.scf.jk.get_jk" in GPU? #182

yskim123 opened this issue Jul 11, 2024 · 1 comment
Labels
feature request

Comments

@yskim123
Copy link

yskim123 commented Jul 11, 2024 •
edited
Loading

Hi all,

In PySCF for CPU, scf.jk.get_jk is very time consuming.
Thus, I'd like to try scf.jk.get_jk in GPU framework. But, I can't find jk.py in gpu4pyscf.scf.

Is it possible to improve jk.get_jk in GPU?

Thank you!
@wxj6000
Copy link
Collaborator

wxj6000 commented Jul 13, 2024

@yskim123 This function (https://github.com/pyscf/gpu4pyscf/blob/master/gpu4pyscf/scf/hf.py#L45) in GPU4PySCF probably can provide similar functionalities. A generic function like scf.jk.get_jk will need more efforts. Could you please let us know your use case?

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
feature request
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
2 participants
@wxj6000 @yskim123