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Refactor: Combine gamma-only and multi-k versions of some functions in DeePKS. #5717

Merged
merged 27 commits into from
Dec 12, 2024
Merged

Refactor: Combine gamma-only and multi-k versions of some functions in DeePKS. #5717

merged 27 commits into from
Dec 12, 2024

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ErjieWu
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@ErjieWu ErjieWu commented Dec 11, 2024

What's changed?

  • Combine gamma-only and multi-k versions of some functions in DeePKS. (Functions are about deepks_v_delta label and deepks_bandgap label)

ErjieWu and others added 17 commits December 3, 2024 16:31
@ErjieWu
Add support for INPUT deepks_v_delta>0 in multi-k points DeePKS calcu…
8f4d0e9 
…lations
@ErjieWu
Merge branch 'deepmodeling:develop' into multik
8426b81
@ErjieWu
Merge branch 'multik' of https://github.com/ErjieWu/abacus-develop in…
69f8527 
…to multik
@ErjieWu
Refactor: Change LCAO_Deepks_Interface to template class.
5cb3990
@ErjieWu
Solve merge conflicts.
a20db61
@ErjieWu
Solve the conflict of git pull
30e5d28
@ErjieWu
Remove the h_mat and h_mat_k variables in LCAO_Deepks and change H_V_…
1e217b4 
…delta to form consistent with H_V_delta_k.
@ErjieWu
Change functions in deepks_hmat to template.
ac00050
@ErjieWu
Combine gamma-only and multi-k for v_delta_precalc.
6d68910
@ErjieWu
Change functions about v_delta_precalc and psialpha in deepks_v_delta…
6f136cd 
… calculations to templates.
@ErjieWu
Change save_npy_h to template.
407ba5c
@ErjieWu
Change some functions in LCAO_deepks_io to templates.
00e39f5
@ErjieWu
Remove ld.V_deltaR.
255d0cb
@ErjieWu
Change cal_orbital_precalc to template.
4bc1ceb
@ErjieWu
Remove orbital_precalc_k.cpp.
44e83c7
@ErjieWu
Change cal_gdmx into template function.
3bfc989
@ErjieWu
Merge branch 'deepmodeling:develop' into refactor
89f3707
@ErjieWu ErjieWu requested a review from mohanchen December 11, 2024 09:52
@mohanchen mohanchen added the The Absolute Zero Reduce the "entropy" of the code to 0 label Dec 11, 2024
@mohanchen mohanchen merged commit d73b1d2 into deepmodeling:develop Dec 12, 2024
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@mohanchen mohanchen mohanchen approved these changes

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@ErjieWu @mohanchen