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@wxj6000 wxj6000 released this 20 Dec 22:57
· 20 commits to master since this release
v1.2.1
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What's Changed

  • Change the license from GPL v3.0 to Apache 2.0
  • Support direct SCF algorithms with multi-GPU
  • Change the default conv_tol_cpscf = 1e-3 / batch of atoms to conv_tol_cpscf = 1e-6 / atom
  • Add PBC HF and DFT with k-points, UHF/UKS, and density fitting

Improvements

  • Fix numerical instability in complex-valued TDHF diagonalization
  • Improve PCM and QMMM with int1e_grids kernel
  • Support non-symmetric int3c2e integral
  • Optimize Hessian calculation with direct SCF
  • Improve the numerical stability of int3c2e for point charge
  • Add CI workflow for multi-GPU

Bugfixes

  • Fix non-contiguous array error in p2p transfer between GPUs.
  • Fix bugs in NMR calculations

Merry Christmas!

Full Changelog: v1.2.0...v1.2.1

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