Perf: Accelerate cal_overlap in get_s calculation. #6460
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14 tasks
mohanchen
approved these changes
Aug 27, 2025
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Good job, I will take a look at the map operation later. |
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thanks for test. cheers!! |
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Linked Issue
Partially accleration for #6416 request.
What's changed?
Performance
Test is for 500 C atoms. Notice that we did not add omp parallel, since in this function the communication cost will significantly larger than calculation cost when using omp. Currently, the bottleneck is the call for std::map (NOT I/O PROCESS), this cannot be easily solved since it effect many other modules (requires refactor for core module).