Debug PW mode unit tests for PySCF 2.13#193
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MatthewRHermes
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May 7, 2026
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Fixes the PWKRCCSD unit test for PySCF 2.13 along with a couple bugs in PW mode.
gtomf2pwmf, re-compute the GTO Fock matrix without Madelung correction, then add Madelung correction back in using the PW mode approach, since GTO mode and PW mode now use slightly different Madelung conventions._ERISobject of the PW CCSD module to properly handle differentexxdivsettings.gtomf2pwmf, PW-MP2, and PW-CCSD a bit more thorough.eri_mesh == meshinget_molint_from_C.This addresses the PW component of #191.