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Refactor: save memory for kinetic and overlap force and stress#6881

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mohanchen merged 10 commits intodeepmodeling:developfrom
dyzheng:refactor_force
Jan 23, 2026
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Refactor: save memory for kinetic and overlap force and stress#6881
mohanchen merged 10 commits intodeepmodeling:developfrom
dyzheng:refactor_force

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@dyzheng dyzheng commented Jan 21, 2026

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  • 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 #6880

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@dyzheng dyzheng mentioned this pull request Jan 22, 2026
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@mohanchen mohanchen merged commit 70c54c9 into deepmodeling:develop Jan 23, 2026
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Flying-dragon-boxing pushed a commit to Flying-dragon-boxing/abacus-develop that referenced this pull request Jan 26, 2026
@dyzheng @Flying-dragon-boxing
Refactor: save memory for kinetic and overlap force and stress (deepm…
5fcac1a 
…odeling#6881)

* Refactor: save memory for kinetic and overlap force and stress

* Test: add UT for ekinetic_new and overlap_new

* Fix: error of force and stress after refactor

* Fix: UT for ekinetic and overlap

* Fix: gamma_only error of force_stress of edm

* Refactor: unify force/stress calculation for overlap and ekinetic operators

* Fix: overlap force stress error for nspin=2

* split test to serial part and parallel part

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Co-authored-by: dyzheng <zhengdy@bjaisi.com>
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Refactor force and stress calculations to reduce peak memory usage and improve maintainability

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@dyzheng @mohanchen