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Perf: minor optimization in module_lr #5435

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merged 3 commits into from
Nov 13, 2024
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maki49
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@maki49 maki49 commented Nov 7, 2024

  • Do not produce "running_scf.log" when esolver_type==lr
  • Fix a memory waste in LR_Util::matsym

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‘lr' should not be a special case that appears in deciding the name of running log. This is not a good enough design. I would suggest the developer to think a more appropriate way to implement the function.

@mohanchen mohanchen closed this Nov 12, 2024
@maki49 maki49 reopened this Nov 12, 2024
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maki49 commented Nov 12, 2024

‘lr' should not be a special case that appears in deciding the name of running log. This is not a good enough design. I would suggest the developer to think a more appropriate way to implement the function.

I've changed the code to the new solution to avoid log-coverage: if esolver_type=="lr", modify calculation to "nscf".

@mohanchen mohanchen merged commit 2a40059 into deepmodeling:develop Nov 13, 2024
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@mohanchen mohanchen added the EXX and lr-TDDFT Related to EXX, this label is designed only for PeizeLin and Maki49 label Nov 13, 2024
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