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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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dft grouped gemm
#113
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wxj6000
closed
5 months ago
wxj6000
commented
6 months ago
group_dot for mocc.T.dot(ao) in eval_rho
group_gemm for vxc ao.dot(ao.T)