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Use Vector to replace new and delete in gint,spilt gint_tools and change Makefile,remove ORB in gint #4353

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merged 37 commits into from
Jun 18, 2024

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@A-006 A-006 commented Jun 12, 2024

In MeshK, Meshcell, bigcell, meshball, and grid_technique, use vector instead of new and delete. Some parameters should be protected using private. gint_tools was spilted into 6 files,and must modify the Makefile.Objects here, otherwise there will be issues. Remove the dependency on the ORB parameter in gint; the ORB structure is not needed during the gint calculation process.

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A good step. But future changes like this will need to be carefully examined for performance impact. I tried to solve the problem with some elegant class wrappers, but this had severe performance impacts on some variables.

@mohanchen mohanchen added the The Absolute Zero Reduce the "entropy" of the code to 0 label Jun 12, 2024
@A-006 A-006 changed the title Use Vector to replace new and delete in gint Use Vector to replace new and delete in gint,spilt gint_tools and change Makefile,remove ORB in gint Jun 15, 2024
@A-006 A-006 requested a review from dzzz2001 June 15, 2024 09:26
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source/module_esolver/esolver_ks_lcao_elec.cpp Outdated Show resolved Hide resolved
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@mohanchen mohanchen merged commit 0ac6c02 into deepmodeling:develop Jun 18, 2024
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4 participants