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New features for the derivatives of PBC Gaussian density fitting#666

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sunqm wants to merge 11 commits intopyscf:masterfrom
sunqm:pbc-df-grad-uhf
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New features for the derivatives of PBC Gaussian density fitting#666
sunqm wants to merge 11 commits intopyscf:masterfrom
sunqm:pbc-df-grad-uhf

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@sunqm sunqm commented Feb 25, 2026

This PR implements new features and improvements for PBC GDF gradient code.

  • Adds long-range Coulomb contributions to the nuclear gradients of the PBC GDF integrator for RHF and KRHF
  • Adds nuclear gradients for the PBC GDF integrator in UHF and KUHF
  • Updates the convention of the get_ej_ip1 and get_ek_ip1 functions in the PBC aft module to return energy derivatives per unit cell. Previously, these functions returned nKpts / 2 * per-cell value.
  • Refactors other relevant PBC gradient modules

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