Refactor: Remove global dependence in force/stress calculation in DeePKS. #5824
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mohanchen
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Refactor
mohanchen
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Jan 7, 2025
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Unit Tests and/or Case Tests for my changes
gvepslin unit test and corresponding reference files.gvx, since it was incompletely printed in the previous version.What's changed?
gdmxandgvxto deepks_fpre.cpp (since they are used for DeePKS force calculations) and remove their global dependence. Change the print forgvxinto correct size.gdmepslandgvepslto deepks_spre.cpp (since they are used for DeePKS stress calculations) and remove their global dependence. Add function for printinggvepsl.