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pyscf
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gpu4pyscf
A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
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to_gpu and group grids
#69
Closed
wxj6000
closed
8 months ago
wxj6000
commented
8 months ago
unit test for to_gpu
change grids alignment to 128
improve ao sparse with atom-based group
reduced required registers in eval_ao kernel