Reopen unit test for DeePKS multi-k case. #6039
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mohanchen
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* Add default threshold and precision value for Output_HContainer. * Reopen DeePKS multi-k unittest. * Update multi-k ut in DeePKS.
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Linked Issue
Solve #6031
Unit Tests and/or Case Tests for my changes
604_NO_deepks_ut_H2O_multiktest case. Add some more reference files for functions checking which are related to stress calculation in DeePKS.602_NO_deepks_d_H2O_md_lda2pbe,603_NO_deepks_H2O_bandgapand603_NO_deepks_H2O_multik.What's changed?
cal_pdm()has been changed. In the old version, It used DMR to calculate pdm and lost some messages since HContainer object of DMR did not save all required data for DeePKS usage. After this pr it will be changed to be calculated by DMK, which will reserve these lost messages.