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Perf: optimize rhog_symmetry #2171

Merged
merged 8 commits into from
Apr 4, 2023
Merged

Perf: optimize rhog_symmetry #2171

merged 8 commits into from
Apr 4, 2023

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maki49
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@maki49 maki49 commented Mar 30, 2023

solveing issue #2168

@maki49 maki49 mentioned this pull request Mar 30, 2023
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@dyzheng dyzheng added the Performance Issues related to fail running ABACUS label Apr 3, 2023
@maki49 maki49 marked this pull request as draft April 3, 2023 13:28
@maki49 maki49 marked this pull request as ready for review April 3, 2023 18:39
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maki49 commented Apr 3, 2023 •
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I extracted the gtrans-phase-factor outside of the ptrans-loop which make it slightly faster.

I find that the most time-consuming is these two adds in the ptrans-loop (that's what I left out in the last commit).
But now I have no idea to optimize this.
image
Or maybe I could add an if() before the the ptrans-loop to skip it when there are too many primitive cells? It just make the symmetrization incomplete and hardly affect the results.

@caic99 caic99 changed the title optimize rhog_symmetry Fix: optimize rhog_symmetry Apr 4, 2023
@dyzheng dyzheng changed the title Fix: optimize rhog_symmetry Perf: optimize rhog_symmetry Apr 4, 2023
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dyzheng commented Apr 4, 2023

I will merge this PR and test the problem you mentioned.

@dyzheng dyzheng merged commit b67657d into deepmodeling:develop Apr 4, 2023
caic99 pushed a commit to caic99/abacus-develop that referenced this pull request Apr 6, 2023
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Perf: optimize rhog_symmetry (deepmodeling#2171)
7949df3 
* optimize rhog_symmetry

* move tmp_gdirect0.z after continue

* revert the quit assertion, important to put \!GAMMA inside

* use libm::sincos

* fix a wrong call of sincos

* extract gtrans-factor out of the ptrans-loop

* fix a cout
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