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Unify the output of BFGS, CG, and FIRE relaxation method. #5374

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Merged
merged 8 commits into from
Oct 31, 2024
Merged

Unify the output of BFGS, CG, and FIRE relaxation method. #5374

merged 8 commits into from
Oct 31, 2024

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@sunliang98
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@sunliang98 sunliang98 commented Oct 30, 2024 •
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  • Have you linked an issue with this pull request?
  • Have you added adequate unit tests and/or case tests for your pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix #3147

Unit Tests and/or Case Tests for my changes

  • A unit test is added for each new feature or bug fix.

What's changed?

Unify the output of BFGS, CG, and FIRE relaxation method.

  • For BFGS, after each ionic relaxation step:
    Largest gradient in force is 8.620174 eV/A.
    Threshold is 0.050000 eV/A.
    After each cell relaxation step:
    Largest gradient in stress is 2.268339 kbar.
    Threshold is = 5.000000 kbar.
  • For CG, the ionic relaxation and cell relaxation run simultaneously, so after each relaxation step:
    Largest gradient in force is 8.620174 eV/A.
    Threshold is 0.050000 eV/A
    Largest gradient in stress is 284.631831 kbar.
    Threshold is = 5.000000 kbar.
  • For FIRE, after each ionic relaxation step:
    Largest gradient in force is 8.620174 eV/A.
    Threshold is 0.050000 eV/A.

Any changes of core modules? (ignore if not applicable)

  • Example: I have added a new virtual function in the esolver base class in order to ...

@mohanchen mohanchen added the The Absolute Zero Reduce the "entropy" of the code to 0 label Oct 31, 2024
@mohanchen mohanchen merged commit 3984296 into deepmodeling:develop Oct 31, 2024
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@sunliang98 sunliang98 deleted the relax-fix branch November 1, 2024 13:27
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@sunliang98 @pre-commit-ci-lite @Fisherd99
Unify the output of BFGS, CG, and FIRE relaxation method. (deepmodeli…
e589188 
…ng#5374)

* Refactor: Unify the output of BFGS, CG, and FIRE relaxation method.

* Refactor: Remove unnecessary line breaks.

* Test: Update corresponding Unit tests.

* [pre-commit.ci lite] apply automatic fixes

* Test: Update Unit tests.

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
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Q: Confusing Largest Gradient output

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@sunliang98 @mohanchen