Fix RYS_per_atom_jk_ip1_sum kernel - #879
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…_sum kernel and generate random number
sunqm
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Aug 29, 2026
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Fix a problem that
gpu4pyscf.grad.tdrhf._jk_energies_per_atom()generates random number whensum_results=True. This mode is not used in any code path for real application, so nothing is actually affected. Butgpu4pyscf/grad/tests/test_tdrhf_grad.py::KnownValues::test_jk_energies_per_atom_hermi0will blow up randomly.The problem is, in
RYS_per_atom_jk_ip1_sumkernel function, it assumesdd_cache_sizeis greater than or equal toblockIdx.x * (li+1)*(li+2)/2 * (lj+1)*(lj+2)/2 * (lk+1)*(lk+2)/2 * (ll+1)*(ll+2)/2, but the caller does not satisfy that, so at https://github.com/pyscf/gpu4pyscf/blame/551d9bb165941a49c0b3d1281a3705680487b1b3/gpu4pyscf/lib/gvhf-rys/rys_contract_jk_ip1.cu#L1434 a block actually steps on the space assigned to another block.