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GPU4PySCF v0.6.9 release
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@wxj6000 wxj6000 released this 22 Nov 03:38
· 188 commits to master since this release
v0.6.9
6a1bbd1
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Learn about vigilant mode.

Features

  • PCM SCF, analytical gradient, semi-analytical Hessian
  • Analytical gradient for Direct SCF
  • Workflow for PyPI binary release, support cuda 11.x and cuda 12.x
  • 'to_cpu', send GPU4PySCF object to cpu PySCF
  • Support various tensor contraction engine, cutensor, cuquantum, cupy, and opt_einsum.
  • Chelpg charge

Improvements

  • Compute Vxc with sparse AO
  • Support analytical Hessian up to 168 atoms
  • Improve the accuracy of Rys roots

Bugfixes

  • Fixed a bug in dumping log file
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