Fix CUDA crash in GTO compute_rho when gradients not needed#78
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Add missing `if (need_grad)` guards before two val1g/val2g zero-initialization loops in the single-precision GTO `compute_rho()`. When called without density gradients (drho=NULL, e.g. HF), these arrays are NULL, causing CUDA_ERROR_ILLEGAL_ADDRESS on the GPU. Matches the pattern already used in the double-precision `compute_rhodg()`. Fixes ZimmermanGroup/ZEST#62 Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
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@Vaibhav-Chemistry most of the context is in the linked Zest issue Samantha posted, but does this make sense / seem like the right way to address it to you? |
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Discussed this with Paul in person and he gave the go-ahead to merge. |
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Summary
if (need_grad)guards before twoval1g/val2gzero-initialization loops in the single-precision GTOcompute_rho(bool, ...)drho=NULL, e.g. for HF), these arrays are NULL, causingCUDA_ERROR_ILLEGAL_ADDRESSon the GPUcompute_rhodg()Test plan
pixi run test-gaussianin ZEST (local path dependency pointing to unfixed SlaterGPU main)integrated total density: 4.00000006(no crash)Related to ZimmermanGroup/ZEST#62 (issue will be closed from the ZEST side once the updated SlaterGPU version is pulled in)
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