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Add support for INPUT deepks_v_delta>0 in multi-k points DeePKS calculations. #5700

Merged
merged 5 commits into from
Dec 10, 2024
Merged

Add support for INPUT deepks_v_delta>0 in multi-k points DeePKS calculations. #5700

merged 5 commits into from
Dec 10, 2024

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ErjieWu
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@ErjieWu ErjieWu commented Dec 9, 2024

What's changed?

  • Add new file deepks_v_delta_k.cpp for multi-k calculation in deepks v_delta.
  • Add some corresponding multi-k version functions for hamiltonian label deepks calculation.

@ErjieWu ErjieWu requested a review from mohanchen December 9, 2024 07:15
@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Dec 10, 2024
@mohanchen mohanchen merged commit f8ef50f into deepmodeling:develop Dec 10, 2024
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@ErjieWu ErjieWu deleted the multik branch December 11, 2024 12:12
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@mohanchen mohanchen mohanchen approved these changes

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