DFT with small batch grids

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

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Open wxj6000 opened 1 month ago

wxj6000 commented 1 month ago

[x] Use screening index to generate AO values
[ ] Generate screening index for small grid blocks, e.g 256*256 grids -> (256, 256) grids
[ ] Implement nr_rks_batch for improved algorithm