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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?
The text was updated successfully, but these errors were encountered:
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
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?
The text was updated successfully, but these errors were encountered: