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Remove useless and outdated write_psi_r_1 interface and improve related docs and examples #6345

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Merged
merged 2 commits into from
Jul 1, 2025

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AsTonyshment
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@AsTonyshment AsTonyshment commented Jun 30, 2025

Overview

Fix #5209.

This pull request includes updates to documentation, example files, and minor corrections across several files. The changes also involve improving the clarity and accuracy of wave function output instructions, fixing typographical errors, and updating file references.

The most important change is removing useless and outdated write_psi_r_1 and write_chg_r_1 interface. Now all real-space information is output in .cube format.

Documentation Improvements:

  • Updated the wave function extraction guide in docs/advanced/elec_properties/wfc.md to clarify instructions for outputting wave functions in G-space and real space. This includes new file naming conventions and examples.
  • Corrected descriptions for output file naming in docs/advanced/input_files/input-main.md to fix typographical errors and improve readability.

Example File Updates:

  • Updated wave function example descriptions in examples/11_wfc/README to align with new naming conventions and provide clearer instructions for both G-space and real-space outputs.
  • Fixed outdated file references and updated example scripts (run.sh) in examples/11_wfc to reflect new wave function file naming conventions.

@AsTonyshment AsTonyshment requested a review from mohanchen June 30, 2025 10:10
@mohanchen mohanchen added Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0 labels Jul 1, 2025
@mohanchen mohanchen merged commit 2260530 into deepmodeling:develop Jul 1, 2025
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@AsTonyshment AsTonyshment deleted the remove_write_psi_r_1 branch July 1, 2025 05:02
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Request: further refactor on out-dated functions write_chg_r_1 and those similar
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