Fix: make EXX symmetry consistent with the fixed irreducible k-points #5348
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mohanchen
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Oct 25, 2024
Fisherd99
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To rotate the density matrices correctly, module_exx_symmetry must be consistent with
kv.kstarsset inibz_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 afteribz_kpoints.If the irreducible k-points can change with symmetry during cell-relax, it can be moved back to
before_scf.