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Fix test-warnings related to symmetry #3355

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Dec 19, 2023
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@maki49 maki49 commented Dec 19, 2023

  1. Fix a call of structure symmetrization when symmetry is not analyzed
    In Attention should be paid to some certain PR during integrated testing as they may pose some warning. #3242 @Zhuxuegang2022 mentioned the warning of case 704_LJ_CR introduced in Feature&Refactor: Structure symmetrization during relax #3247, it is because in ESolver_LJ the symmetry does not be analyzed even if symmetry=1 is set in the INPUT file.
    So I changed the condition to call structure symmetrization only when there exist some symmetry operations, i.e. nrotk>0.

  2. Change the reference value of some cases: the difference is just because the symmetrization is changed from real space into reciprocal space in Fix: symmetrize charge density in reciprocal space in any case #3081. The old values can be reproduced using real-space symmetrization in my local test.

@maki49 maki49 changed the title Fix a call of structure symmetrization when symmetry is not analyzed Fix test-warnings related to symmetry Dec 19, 2023
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Thanks for your contribution.

@dyzheng dyzheng merged commit 74c42bc into deepmodeling:develop Dec 19, 2023
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