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GDF stress tensor integrals and help functions - #896

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sunqm merged 22 commits into
pyscf:masterfrom
bytedance:gdf-stress-tensor
Sep 14, 2026
Merged

sunqm merged 22 commits into
pyscf:masterfrom
bytedance:gdf-stress-tensor

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@sunqm sunqm commented Sep 5, 2026 •

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  • Update cuda kernels for stress computation with GDF integrals.
  • Enable GDF stress tensor calculations for all PBC DFT calculations (RKS/UKS for gamma point and k-point sampling)

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sunqm marked this pull request as ready for review September 10, 2026 22:49
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sunqm merged commit d65bd28 into pyscf:master Sep 14, 2026
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sunqm deleted the gdf-stress-tensor branch September 14, 2026 16:00
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