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Refactor: Remove some files in DeePKS and add some features.#6065

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mohanchen merged 4 commits into
deepmodeling:developfrom
ErjieWu:refactor
Mar 27, 2025
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Refactor: Remove some files in DeePKS and add some features.#6065
mohanchen merged 4 commits into
deepmodeling:developfrom
ErjieWu:refactor

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@ErjieWu

@ErjieWu ErjieWu commented Mar 27, 2025

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Fix #6058

What's changed?

  • Remove doxygen/ and sphinx/ directory in DeePKS.
  • Remove deepks_hmat.cpp and move the functions to deepks_vdelta.cpp for file structure clarity.
  • Fix a segmant fault for deepks_v_delta label in multi-k case.
  • Update the realization of outputting H(R) label precalculation value in DeePKS.
  • Add int type data support for save_tensor2npy() for DeePKS io.

@ErjieWu ErjieWu added Bugs Bugs that only solvable with sufficient knowledge of DFT Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes Machine Learning & AI Issues related to AI labels Mar 27, 2025
@mohanchen mohanchen merged commit 391b41b into deepmodeling:develop Mar 27, 2025
@ErjieWu ErjieWu deleted the refactor branch March 27, 2025 12:45
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
…eling#6065)

* Add HR precalc functions for DeePKS and fix some bugs.

* Remove and combine some files in DeePKS.

* Fix wrong function position.
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Bugs Bugs that only solvable with sufficient knowledge of DFT Features Needed The features are indeed needed, and developers should have sophisticated knowledge Machine Learning & AI Issues related to AI Refactor Refactor ABACUS codes

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Some files can be removed in DeePKS.

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