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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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Improve eval gto
#72
Closed
wxj6000
closed
8 months ago
wxj6000
commented
8 months ago
improve DF get_jk kernel
improve gen_grids
reduce registers in nr_eval_gto, and fix a bug in when ang=4 in nr_eval_gto