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Small optimization of atm.f90#139

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awvwgk merged 1 commit intodftd3:mainfrom
foxtran:feature/speedup-sum
Apr 10, 2025
Merged

Small optimization of atm.f90#139
awvwgk merged 1 commit intodftd3:mainfrom
foxtran:feature/speedup-sum

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@foxtran foxtran commented Apr 9, 2025

This patch saves 30 ms per each energy evaluation for 600 atomic system just like changes between schedule(dynamic,32) collapse(2) and schedule(dynamic). It is ~7% of total time.

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codecov bot commented Apr 9, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 66.55%. Comparing base (be6c011) to head (918459f).
Report is 1 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #139   +/-   ##
=======================================
  Coverage   66.55%   66.55%           
=======================================
  Files          33       33           
  Lines        4682     4682           
  Branches     1661     1661           
=======================================
  Hits         3116     3116           
  Misses        636      636           
  Partials      930      930           

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Looks good to me.

@awvwgk awvwgk merged commit eb29270 into dftd3:main Apr 10, 2025
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@foxtran foxtran deleted the feature/speedup-sum branch April 10, 2025 09:12
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2 participants