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Remove the nbands_istate parameter. Update the naming conventions for output files and refactor the implementation of the get_pchg and get_wf module.

Code Refactoring:

  • Replaced the IState_Charge class with Get_pchg_lcao in source/module_io/get_pchg_lcao.cpp to align with the new parameter structure and improve readability.
  • Simplified the logic for selecting electronic states by removing the nbands_istate parameter and relying solely on out_pchg.
  • Removed unused parameters and redundant code blocks to streamline the implementation of the begin methods for both gamma-only and multi-k calculations.
  • Replaced direct references to global variables with function parameters for improved modularity.

Documentation Updates:

  • Removed the nbands_istate parameter from docs/advanced/input_files/input-main.md and updated references to use out_pchg instead, providing a more flexible and compact syntax for selecting electronic states.
  • Clarified descriptions for out_pchg, out_wfc_norm, and out_wfc_re_im parameters, emphasizing their usage for state-based calculations and updating output file naming conventions.

@AsTonyshment AsTonyshment requested a review from mohanchen June 26, 2025 08:14
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LGTM

@mohanchen mohanchen added Refactor Refactor ABACUS codes Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Input&Output Suitable for coders without knowing too many DFT details labels Jun 26, 2025
@mohanchen mohanchen merged commit 9631697 into deepmodeling:develop Jun 26, 2025
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@AsTonyshment AsTonyshment deleted the remove_nbands_istate branch June 27, 2025 06:12
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Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Input&Output Suitable for coders without knowing too many DFT details Refactor Refactor ABACUS codes

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