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Feature: Support outputting partial charge and wave functions under PW basis when kpar > 1 #6242

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Merged
merged 20 commits into from
May 31, 2025
Merged

Feature: Support outputting partial charge and wave functions under PW basis when kpar > 1 #6242

merged 20 commits into from
May 31, 2025

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@AsTonyshment
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@AsTonyshment AsTonyshment commented May 28, 2025 •
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Fix #6227

What's changed?

  • Minor documentation fix.
  • Changed the logic of Parallel_Grid::reduce, so that the operation could be done under each pool instead of pool No. zero.
  • Support outputting partial charge and wave functions under PW basis when kpar > 1.

@AsTonyshment AsTonyshment marked this pull request as draft May 28, 2025 09:10
@AsTonyshment AsTonyshment marked this pull request as ready for review May 30, 2025 08:59
@AsTonyshment AsTonyshment requested a review from mohanchen May 30, 2025 10:07
@mohanchen mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0 labels May 31, 2025
@mohanchen mohanchen merged commit aee5691 into deepmodeling:develop May 31, 2025
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@AsTonyshment AsTonyshment deleted the fix_getwf_sepk_doc branch May 31, 2025 12:35
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Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0

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Bug: Partial charge density and wavefunction ouput under PW basis is incorrect when kpar is on

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@AsTonyshment @mohanchen