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Refactor: Remove C++17 syntax and optimize DMR calculation in DeePKS. #6094

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Merged
merged 4 commits into from
Apr 2, 2025
Merged

Refactor: Remove C++17 syntax and optimize DMR calculation in DeePKS. #6094

merged 4 commits into from
Apr 2, 2025

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@ErjieWu ErjieWu commented Apr 1, 2025

What's changed?

  • Remove the usage of if constexpr in DeePKS since it is the feature in C++17 and does not supported in C++11.
  • Add init_DMR() and update_dmr() to save and calculate DMR used in DeePKS. In the previous version, the calculation of DMR in DeePKS happens in force/stress calculation and for updating hamiltonian, which can be calculated only once in one iteration.

@mohanchen mohanchen added The Absolute Zero Reduce the "entropy" of the code to 0 Machine Learning Issues related to the DeePKS labels Apr 2, 2025
@mohanchen mohanchen merged commit e3193c8 into deepmodeling:develop Apr 2, 2025
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@ErjieWu ErjieWu deleted the refactor branch April 2, 2025 02:01
This was referenced Apr 2, 2025
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