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Refactor&Feature: Package some parameters in DeePKS for simplification & update HR precalc output. #6706

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Merged
merged 13 commits into from
Nov 17, 2025
Merged

Refactor&Feature: Package some parameters in DeePKS for simplification & update HR precalc output. #6706

merged 13 commits into from
Nov 17, 2025

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@ErjieWu ErjieWu commented Nov 12, 2025 •
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What's changed?

  • Package parameters like lmaxd, nmaxd, inlmax... in DeePKS for simplification.
  • Change the output file for deepks_v_delta=-2 to match deepks-kit.

Unit Tests/Integrat Tests changed?

  • Update the reference file for new HR realization and add new UTs for new functions.

@ErjieWu ErjieWu marked this pull request as draft November 12, 2025 14:07
@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Nov 13, 2025
@ErjieWu ErjieWu marked this pull request as ready for review November 13, 2025 07:08
@ErjieWu ErjieWu requested a review from mohanchen November 13, 2025 07:09
@ErjieWu ErjieWu changed the title Refactor: Package some parameters in DeePKS for simplification. Refactor&Feature: Package some parameters in DeePKS for simplification & update HR precalc output. Nov 17, 2025
@mohanchen mohanchen added the Machine Learning Issues related to the DeePKS label Nov 17, 2025
@mohanchen mohanchen merged commit e667040 into deepmodeling:develop Nov 17, 2025
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@ErjieWu @mohanchen