Refactor and Optimize snap_psibeta_half_tddft #6765
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Key optimizations include: 1. Cache Gauss-Legendre Grid: Implemented thread-safe caching for radial integration grid points and weights. 2. Precompute Spherical Harmonics: Precomputed Ylm and A dot r on the Lebedev angular grid to reduce inner loop overhead. 3. Memory Optimization: Lifted vector allocations out of loops and reused buffers to minimize allocation costs. 4. Inline Interpolation: Inlined polynomial interpolation and used precomputed inverse step size to avoid divisions. 5. Common Subexpression Elimination: Extracted invariant factors from the innermost loop to reduce arithmetic operations.
…ents, and consolidated optimizations
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mohanchen
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This PR refactors
snap_psibeta_half_tddftinsource/source_lcao/module_rt/snap_psibeta_half_tddft.cppto improve code readability and performance.Key Changes
init_gauss_legendre_gridandinterpolate_radial.Performance Benchmark
Tested on Si96 system (2 MPI processes, 8 OpenMP threads).
Speedup: ~1.57x (~36% reduction in execution time for this function).