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Refactor: Relate to PEXSI-related changes caused by refactor #4767

Open Flying-dragon-boxing opened this issue 6 months ago • 0 comments

  • [ ] Refactors related to HsolverLCAO See #4767 for details. Temporarily we can just add a pointer mark "*" and the program will run (fixes new issues in #4750), but eventually it seems that we will abandon pdiagh, so the problem remains.

  • [x] PEXSI Driver version 2 introduce PPEXSIDFTDriver2 with better chemical potential $\mu$ guess, which drastically improves performance to get correct results, the pexsi_spin should always be set to 2

Flying-dragon-boxing avatar Aug 01 '24 09:08 Flying-dragon-boxing