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fix and enable fp32 multigrid-v2 collo kernels - #855

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Efithor wants to merge 3 commits into
pyscf:masterfrom
Efithor:fp32-collocation-fix
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fix and enable fp32 multigrid-v2 collo kernels#855
Efithor wants to merge 3 commits into
pyscf:masterfrom
Efithor:fp32-collocation-fix

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@Efithor

@Efithor Efithor commented Aug 14, 2026

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for LDA/GGA FP32 instantiations of multigrid-v2 collocation kernels the per-grid-point pair for float the corner value underflows while the recursion start factors overflow, giving 0 * inf = NaN. Fixed via evaluating exponent directly instead of recursion product + these codepaths . Double routes and MGGA drivers are unaffected

@sunqm

sunqm commented Aug 18, 2026

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We don't plan to enable fp32 by default, as its numerical behavior is not guaranteed. You can add a cmake option to enable fp32 for users who want to experiment it in local build.

@Efithor

Efithor commented Aug 24, 2026

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We don't plan to enable fp32 by default, as its numerical behavior is not guaranteed. You can add a cmake option to enable fp32 for users who want to experiment it in local build.

@sunqm Done!

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2 participants