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Sparse DF for PBC#260

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mscho527 wants to merge 21 commits into
troyvvgroup:mainfrom
mscho527:pbc_absovlp
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Sparse DF for PBC#260
mscho527 wants to merge 21 commits into
troyvvgroup:mainfrom
mscho527:pbc_absovlp

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@mscho527 mscho527 commented Mar 12, 2026

Adds support for sparse DF. Only targets Γ-point.

Should go in after #259
Should go in after fixing bug in #259 ✅ as #261
Should go in after #263

  • S_abs for PBC, using periodic images
  • Interface pbc auxmol (eri_sparse_DF.py:609)
  • aux_e2 to pbc equiv (eri_sparse_DF.py:463)
  • LR Coulomb part
  • Pass on real part of first TA slice to int trans workers (eri_sparse_DF.py:626 & 642)
  • Add tests (loooooooong 1D chain to test pbc in regular CI, 3D system in expensive CI?)
  • Expose sparse-DF in kbe

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