Optimize density evaluation in PBC multigrid v3. - #891
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Sep 2, 2026
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- evaluate_density and evaluate_tau CUDA kernels are optimized.
- Update FFT bucket construction and mesh assignment to improve numerical consistency during PES scans.
- The previous density implementation based on multigrid_v2 is used as a fallback implementation.
- multigrid-v3 is the default in pip wheel. multigrid-v2 kernels in prebuilt wheels is disabled.
- Other parameter adjustments for numerical stability and performance improvements
sunqm
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September 5, 2026 01:43
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