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Modify the wannier90 interface to support PW and LCAO basis sets. (support nonlinear calculation) #3097
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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 do you need any help for CI tests failure? |
@dyzheng Can I do CI testing under my repository branch? If possible, how to perform CI testing? |
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Thanks for your contribution!
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There are still works to be done after this PR:
- add doxygen format annotation in .h files.
- 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 .
Reminder
Linked Issue
Fix #2970
What's changed?
to_wannier90.cpp
intoto_wannier90.cpp
,to_wannier90_pw.cpp
,to_wannier90_lcao_in_pw.cpp
, andto_wannier90_lcao.cpp
.Any changes of core modules? (ignore if not applicable)