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GPU4PySCF v0.5 release
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@wxj6000 wxj6000 released this 16 Aug 17:50
· 320 commits to master since this release
v0.5
b7b76e3
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Learn about vigilant mode.

Bugfixes

  • Align the initial guess with PySCF
  • Fix CUDA _sync_threads in contract_rho

Improvements

  • Compress CDERI in the 'ij' direction
  • Save CDERI in CPU memory, and async data transfer between CPU and GPU
  • Evaluate spherical AO on grids
  • Make use of the sparsity in DFT integrals
  • Tensor contraction with cupyx.cutensor
  • Improve VV10 calculations
  • Multiple streaming for gradient calculations
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