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Refactor: Simplify some functions in DeePKS.#6102

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mohanchen merged 3 commits into
deepmodeling:developfrom
ErjieWu:perf
Apr 3, 2025
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Refactor: Simplify some functions in DeePKS.#6102
mohanchen merged 3 commits into
deepmodeling:developfrom
ErjieWu:perf

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@ErjieWu

@ErjieWu ErjieWu commented Apr 2, 2025

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Linked Issue

Fix #6075

What's changed?

  • Add ticks in update_dmr() and double check the place it is used in DeePKS to avoid repeating calculations.
  • Use slice() method in torch::Tensor to simplify the code.
  • Combine the repeating loop for stress and force calculations in DeePKS.

@ErjieWu ErjieWu added The Absolute Zero Reduce the "entropy" of the code to 0 Machine Learning & AI Issues related to AI labels Apr 2, 2025
@ErjieWu

ErjieWu commented Apr 3, 2025

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Note: The integrate test 204_NO_KP_NC (non-collinear Fe Anti-ferromagnetic and lcao basis calculation) results are different in runs and I'm not sure whether this is normal.

@mohanchen mohanchen merged commit ab2e27a into deepmodeling:develop Apr 3, 2025
@ErjieWu ErjieWu deleted the perf branch April 3, 2025 09:09
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Irreasonable time consumption in cal_pdm() in DeePKS.

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