Feature: Introduce ML_Base class and add ML_EXX support#6884
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mohanchen merged 12 commits intodeepmodeling:developfrom Jan 23, 2026
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Feature: Introduce ML_Base class and add ML_EXX support#6884mohanchen merged 12 commits intodeepmodeling:developfrom
mohanchen merged 12 commits intodeepmodeling:developfrom
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…#6884) * Feature: Support ML EXX for training script. * Update the interface to libnpy * Refactor: Update the interface of libnpy in ml_tools * Refactor: Implement the class ML_Base, which is the base class of KEDF_ML * Feature: Add support to ML_EXX for KSDFT and OFDFT * Fix: Update hamilt_pw.cpp * Update ml_base.h and ml_base.cpp * Fix: Modify pot_ml_exx.cpp to avoid negative value of rho * Divide ml_base.cpp to ml_base.cpp and ml_base_pot.cpp * Fix: Update pot_ml_exx.cpp
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Unit Tests and/or Case Tests for my changes
What's changed?
This PR introduces the following updates:
ML_Baseclass containing common methods for machine-learning functionals, making the originalKEDF_MLclass inherit from it.ML_EXXclass, a subclass ofML_Base, for computing exact exchange energy.ML_EXXinto the DFT workflow, currently supporting KSDFT with PW and LCAO basis sets, as well as OFDFT calls.ml_exxto control the activation of the ML_EXX feature.Note: This feature is currently under development. Future improvements include:
Any changes of core modules? (ignore if not applicable)