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Published 20 hours ago • verified publisher icon pyscf

Compatibility with pbc

Open MarcoBarroca opened this issue 1 year ago • 2 comments

This is more of a question than an issue.

Would it be possible to use gpu4pyscf with pbc calculations? If so are there any tutorials available? If not are there plans to make it available at some point?

I don't see any pbc modules in the code but I wanted to make sure whether it is or isn't possible to repurpose it for pbc calculations without major problems?

MarcoBarroca avatar Oct 11 '23 15:10 MarcoBarroca

PBC calculation on GPU is an interesting and challenging task. More efforts are needed to explore efficient algorithms for GPU. The development of PBC module on GPU is not planned for a short term. @sunqm

wxj6000 avatar Oct 11 '23 16:10 wxj6000

Is it okay to mark this as a feature request? This seems like a useful feature to have in the future.

MarcoBarroca avatar Oct 11 '23 17:10 MarcoBarroca