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Compatibility with pbc #37

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MarcoBarroca opened this issue Oct 11, 2023 · 2 comments
Open

Compatibility with pbc #37

MarcoBarroca opened this issue Oct 11, 2023 · 2 comments

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@MarcoBarroca
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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?

@wxj6000
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wxj6000 commented Oct 11, 2023

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

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

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