Fix WT KEDF CUDA reciprocal-space indexing - #7763
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mohanchen merged 1 commit intoAug 2, 2026
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Reminder
AGENTS.mdanddocs/developers_guide/agent_governance.md.source/changes.Linked Issue
No separate issue. This fixes the WT KEDF CUDA numerical regression introduced by #7448.
Unit Tests and/or Case Tests for my changes
tests/07_OFDFT/31_OF_KE_WT_GPUdirectly compares GPU WT energy, force, stress, and symmetry results with the CPU reference, so no new case or reference change is needed.07_OFDFT/31_OF_KE_WT_GPUcase passed all seven checks on Slurm job 748921: total energy-57.9338551428 eV, total force0, and total stress29.613417 kbar.nspin > 1WT CUDA integration case currently exists. The FFT dimension order was checked against the establishedFFT_CUDAandig2ixyz_gpulayout.What's changed?
ig2ixyz_gpu, instead of assuming plane waves occupy the firstnpwFFT entries.(nx, ny, nz)cuFFT dimension order as ABACUSFFT_CUDA.Governance Notes
device gpuWT result and changes no parameter or interface.