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Modify the wannier90 interface to support PW and LCAO basis sets. (support nonlinear calculation) #3097

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merged 8 commits into from
Dec 20, 2023

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jingan-181
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@jingan-181 jingan-181 commented Oct 24, 2023

Reminder

  • Have you linked an issue with this pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix #2970

What's changed?

  • Modified the Wannier90 interface and decomposed to_wannier90.cpp into to_wannier90.cpp, to_wannier90_pw.cpp, to_wannier90_lcao_in_pw.cpp, and to_wannier90_lcao.cpp.
  • Improved calculation speed.

Any changes of core modules? (ignore if not applicable)

  • None

@hongriTianqi
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@jingan-181 Could you please also solve the issue of #2899 by this refactor. After this, we will be able to add a case test in the CI workflow. Thanks.

@jingan-181
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I think that the Wannier90 interface refactor in this pull request resolves issue #2899. I have provided an explanation for the file inconsistency under different CPU cores in issue #2899.

@dyzheng
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dyzheng commented Nov 10, 2023

@jingan-181 do you need any help for CI tests failure?

@jingan-181
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@dyzheng Can I do CI testing under my repository branch? If possible, how to perform CI testing?

@jingan-181 jingan-181 closed this Dec 1, 2023
@dyzheng dyzheng reopened this Dec 19, 2023
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@dyzheng dyzheng left a comment

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Thanks for your contribution!

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@dyzheng dyzheng left a comment

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There are still works to be done after this PR:

  1. add doxygen format annotation in .h files.
  2. add at least 3 test cases in examples or test/integrate for
    • LCAO with wannier_method =1 ;
    • LCAO with wannier_method =2 ;
    • PW with wannier_method =1 .

@dyzheng dyzheng merged commit aa5f652 into deepmodeling:develop Dec 20, 2023
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Successfully merging this pull request may close these issues.

The calculation for wannier function is much slower than vasp and qe
4 participants