Perf: cuSOLVER supports parallel solving of multiple k-point matrices (Useful information to know how to use different GPUs to diagonalize matrices from different k points) #6464
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mohanchen
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Aug 29, 2025
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What's changed?
cuSOLVERto solve matrices, could only utilize one GPU at a time to solve one matrix per step—even when multiple GPUs were available and for calculations involving multiple k-points—leaving the other GPUs idle. This PR modifies the cuSOLVER-related algorithm so that, in the case of multiple k-points, it now solvesnmatrices concurrently, wherenis the number of available GPUs. This significantly improves GPU utilization under multi-k situation.ks_solverset tocusolverand multiple GPUs, the matrix diagonalization for multiple k-points is accelerated compared to the previous implementation.