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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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support sm90, improved grad, and improve ao evaluation
#114
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wxj6000
closed
6 months ago
wxj6000
commented
6 months ago
add sm90 in cmake for Hooper architecture
improve gradient calculation slightly
add improved ao evaluation back (it was removed somehow)