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Optimize PBC-RSJK for RSH functionals#753

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sunqm merged 24 commits into
pyscf:masterfrom
sunqm:pbc-rsh-rsjk-vs-rsdf
May 12, 2026
Merged

Optimize PBC-RSJK for RSH functionals#753
sunqm merged 24 commits into
pyscf:masterfrom
sunqm:pbc-rsh-rsjk-vs-rsdf

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@sunqm sunqm commented May 6, 2026

  • Optimize the RSJK omega parameter for RSH functionals by allowing it to differ from the RSH omega parameter.
  • Fix the exxdiv=ewald treatment for RSH functionals.
  • Fix an integral screening bug in the RSJK CUDA kernel.
  • Fix the incorrect use of 8-fold symmetry in the PBC J-engine.

@sunqm sunqm marked this pull request as ready for review May 11, 2026 16:47
@sunqm sunqm merged commit 29ecfeb into pyscf:master May 12, 2026
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@sunqm sunqm deleted the pbc-rsh-rsjk-vs-rsdf branch May 12, 2026 21:10
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