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Refactor: Remove GlobalV in DeePKS and simplify some functions. #5952

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Merged
merged 13 commits into from
Mar 5, 2025
Merged

Refactor: Remove GlobalV in DeePKS and simplify some functions. #5952

merged 13 commits into from
Mar 5, 2025

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@ErjieWu ErjieWu commented Mar 4, 2025 •
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Linked Issue

Fix #5741
Fix #5895

Unit Tests and/or Case Tests for my changes

  • Change refdata-DMR-sparse_SPIN0.csr reference in integrate case 201_NO_15_f_pseudopots since DMR output depends on Output_HContainer class and the output order of R index is changed.

What's changed?

  • Remove all GlobalV in DeePKS.
  • Change LCAO_Deepks class into template class. Combine H_V_delta and H_V_delta_k into V_delta, change H_V_delta in deepks_lcao.cpp into V_delta_R.
  • Change the output order of R index in Output_HContainer.
  • Fix the size mismatch in pdm in equivariant version of DeePKS.
  • Add a iterate function for simplification in DeePKS.

@ErjieWu ErjieWu requested a review from mohanchen March 4, 2025 07:40
@mohanchen mohanchen added Machine Learning Issues related to the DeePKS The Absolute Zero Reduce the "entropy" of the code to 0 labels Mar 4, 2025
@mohanchen mohanchen merged commit 0aba423 into deepmodeling:develop Mar 5, 2025
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@ErjieWu ErjieWu deleted the refactor branch March 5, 2025 14:43
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
@ErjieWu @Qianruipku @Fisherd99
Refactor: Remove GlobalV in DeePKS and simplify some functions. (deep…
9884ed8 
…modeling#5952)

* Remove GlobalV in module_deepks.

* Simplify some functions in DeePKS. Change LCAO_Deepks class into template.

* Combine H_V_delta and H_V_delta_k and rename as V_delta.

* Rearrange the output order for Output_HContainer.

* Update output_hcontainer.cpp.

* Fix size mismatch for equivariant version DeePKS.

* update esolver_ks_lcao.cpp.

* Fix merge bug.

* Update reference to match new output order.

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Co-authored-by: Qianrui Liu <[email protected]>
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@mohanchen mohanchen mohanchen approved these changes

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@ErjieWu @mohanchen @Qianruipku