Perf: optimize deepks functions cal_f_delta and cal_pdm #5933
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mohanchen
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GPU & DCU & HPC
mohanchen
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mohanchen
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Feb 26, 2025
Fisherd99
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Mar 31, 2025
…#5933) * inline base_matrix function * add openmp to deepks_force and deepks_pdm * inline more functions in base_matrix * inline functions of intarray * initialize some variables * fix some format * fix format * fix a bug
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Linked Issue
Fix #4247
What's changed?
cal_f_deltaandcal_pdmPerf Improvement
test case: https://github.com/deepmodeling/abacus-develop/files/15456955/cusolver_mpi_openmp.zip
test command: OMP_NUM_THREADS=6 mpirun -n 2 abacus
One lesson learned from issue #4247 is that some simple functions are best placed in header files to facilitate compiler inlining, which can have a significant impact on performance.