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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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Get vxc
#74
Closed
wxj6000
closed
8 months ago
wxj6000
commented
8 months ago
split get_vxc into eval_rho, eval_xc_eff, and integration three blocks.
reduce libxc overhead by recalculating ao
fixed a bug in eval_gto