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@maki49 maki49 commented Oct 24, 2024

To rotate the density matrices correctly, module_exx_symmetry must be consistent with kv.kstars set in ibz_kpoint.
However, during cell-relax, k-points are not reduced again when the symmetry changes. Such inconsistency make it impossible to rotate the density matrices using the changed symmetry.

As a temporary solution, I move the initialization of EXX symmetry into before_all_runners. It will be called only once after ibz_kpoints.

If the irreducible k-points can change with symmetry during cell-relax, it can be moved back to before_scf.

@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Oct 25, 2024
@mohanchen mohanchen merged commit e4044a4 into deepmodeling:develop Oct 25, 2024
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@maki49 maki49 deleted the fixexxsym branch January 3, 2025 10:16
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
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