Perf: minor optimization in module_lr

deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

http://abacus.ustc.edu.cn

GNU Lesser General Public License v3.0

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Perf: minor optimization in module_lr #5435

Closed maki49 closed 1 week ago

maki49 commented 2 weeks ago

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

mohanchen commented 2 weeks ago

‘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.

maki49 commented 2 weeks ago

‘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".