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@LKFEIYI LKFEIYI commented Jan 7, 2026

Previously, the code seemed to perform unnecessary IFFT (G to R) transformations for each component (x, y, z) and an extra FFT (R to G) for the final result. So I reduced the number of FFT/IFFT calls per iteration from 10 to 6.

Then, the efficiency of the solvation model can be further increased by about 25%. For example, during the scf calculation of Ag-COOH example in #6836 (comment), the time for cal_vel further decreased from 375.72 s to 272.63 s (total time decreased from 667 s to 566 s, GNU toolchain, 7950x, mpirun -n 16).

I will appreciate it if you can check if they are correct and safe.

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LGTM

@mohanchen mohanchen added Refactor Refactor ABACUS codes Performance Issues related to fail running ABACUS labels Jan 9, 2026
@mohanchen mohanchen merged commit 91476ef into deepmodeling:develop Jan 9, 2026
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@LKFEIYI LKFEIYI deleted the imp_sol branch January 9, 2026 06:28
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