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Published 20 hours ago • verified publisher icon pyscf

DFT with small batch grids

Open wxj6000 opened this issue 1 year ago • 0 comments

  • [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

wxj6000 avatar Aug 07 '24 06:08 wxj6000