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@PeizeLin Inversion of Coulomb using diagonalization, applicable to s/d/z/c, is enabled. exx_cs_inv_thr is used to control the filter threshold.

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Sorry for changing the format unrelated to this commit. Clang-Format changes the format of the whole file while saving.

@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Dec 17, 2025
@mohanchen mohanchen requested a review from PeizeLin December 19, 2025 02:01
@AroundPeking AroundPeking force-pushed the feature/diag_inverse branch 2 times, most recently from 05928be to 0dddcb8 Compare December 20, 2025 06:45
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LGTM

@mohanchen mohanchen merged commit 08091e5 into deepmodeling:develop Dec 23, 2025
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3 participants