Fix local pseudopotential energy calculation with k-point parallelization#6827
Merged
mohanchen merged 1 commit intodeepmodeling:developfrom Jan 5, 2026
Merged
Fix local pseudopotential energy calculation with k-point parallelization#6827mohanchen merged 1 commit intodeepmodeling:developfrom
mohanchen merged 1 commit intodeepmodeling:developfrom
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mohanchen
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Jan 5, 2026
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Description
Fixes an overcounting bug in the local pseudopotential energy (
E_local_pp) when using k-point parallelization (kpar > 1).Problem
When
kpar > 1, the real-space charge density and local pseudopotential are:The previous implementation used
Parallel_Reduce::reduce_allto sumE_local_pp, which aggregates values from all MPI processes across all pools. This caused the local pseudopotential energy to be overcounted by a factor ofkpar, leading to incorrect total energies in both KS-DFT and OF-DFT calculations.Solution
Replaced
Parallel_Reduce::reduce_allwithParallel_Reduce::reduce_poolin:source/elecstate/elecstate_energy_terms.cpp(KS-DFT)source/esolver/esolver_of.cpp(OF-DFT)reduce_poolperforms reduction only within the current k-point pool communicator—where the real-space grid data is uniquely partitioned—ensuring the energy is summed exactly once.