Refactor: Simplify some functions in DeePKS.#6102
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Note: The integrate test 204_NO_KP_NC (non-collinear Fe Anti-ferromagnetic and lcao basis calculation) results are different in runs and I'm not sure whether this is normal. |
mohanchen
approved these changes
Apr 3, 2025
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Linked Issue
Fix #6075
What's changed?