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What does "init_wfc=file" mean in LCAO? #5868

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Qianruipku opened this issue Jan 18, 2025 · 1 comment · May be fixed by #5912
Open
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What does "init_wfc=file" mean in LCAO? #5868

Qianruipku opened this issue Jan 18, 2025 · 1 comment · May be fixed by #5912
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In PW basis, init_wfc=file means reading WAVEFUNC*.dat to init psi.
But in LCAO, it executes read_wfc_nao function.
The init_wfc parameter needs to be clearly explained in the documentation, as the current documentation is incorrect.

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Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

  • Yes, I have read the FAQ part on online manual.

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@Qianruipku Qianruipku added the Questions Raise your quesiton! We will answer it. label Jan 18, 2025
@sunliang98 sunliang98 assigned YuLiu98 and unassigned Qianruipku Feb 18, 2025
@YuLiu98
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YuLiu98 commented Feb 20, 2025

In the lcao basis set, the read_wfc_nao function can be executed, which mostly ba used when calculation = get_pchg and get_wf, autosetting init_wfc = file.

@YuLiu98 YuLiu98 linked a pull request Feb 20, 2025 that will close this issue
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