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Fix iSwiG stanalone from dev - #7

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lukaswittmann merged 2 commits into
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iswig-fix
Jul 22, 2026
Merged

Fix iSwiG stanalone from dev#7
lukaswittmann merged 2 commits into
mainfrom
iswig-fix

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@lukaswittmann

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Implemented/fixed iSwiG Amat and iterative PCM solver:

  • Implemented true iSwiG; current implementation was some stale dev. version; replaces a diagonally-dominant surrogate matrix
  • Fixed small residual bug in solve_pcm_iterative
  • Added iSwiG analytical Born-ion test and comparison for a mindless mol. to ORCA reference; updated reference energies accordingly

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lukaswittmann commented Jul 22, 2026

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Recheck (should create signatures/version1/cla.json so CLA should now pass)

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lukaswittmann merged commit 6e94f4a into main Jul 22, 2026
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lukaswittmann deleted the iswig-fix branch July 22, 2026 12:55
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