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@sunqm sunqm commented Dec 26, 2025

  • Refactor density fitting gradients code in DFT and TDDFT, to use int3c2e derivatives CUDA kernels.
  • Fix a sign error in energy derivatives of int2e (_jk_energy_per_atom) for anti-symmetric density matrix.
  • Update the return values of grad.get_vxc functions to provide energy derivatives per atom.
  • Add a general "contract_h1e_dm" function for nuclear gradients computation.
  • More functionalities in SortedMole and SortedCell classes

@sunqm sunqm marked this pull request as ready for review December 30, 2025 00:37
@sunqm sunqm merged commit 08c236d into pyscf:master Jan 2, 2026
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@sunqm sunqm deleted the int3c2e-deriv branch January 2, 2026 18:43
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