[BugFix] Fix high-AM CPU sn-K #98
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mikovtun
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Mar 29, 2024
* Fix (d|f) and (f|f) sn-K contractions on the CPU
* MIN -> min in f sn-K CPU kernels
* Fix (p|g) ... (g|g) sn-K CPU kernels
* Missing MIN -> std::min
* Added BasisSet::max_l
* Added H2O2 def2-{T,Q}ZVP tests to check sn-K with high AM, disable L > 2 for device tests for now
* Add L=4 to CUDA collocation kernels
wavefunction91
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Apr 3, 2024
* improve standalone_driver compatibility with X/Y/Z densities * Change "spin" nomenclature Co-authored-by: David Williams-Young <wavefunction91@gmail.com> * [BugFix] Fix high-AM CPU sn-K (#98) * Fix (d|f) and (f|f) sn-K contractions on the CPU * MIN -> min in f sn-K CPU kernels * Fix (p|g) ... (g|g) sn-K CPU kernels * Missing MIN -> std::min * Added BasisSet::max_l * Added H2O2 def2-{T,Q}ZVP tests to check sn-K with high AM, disable L > 2 for device tests for now * Add L=4 to CUDA collocation kernels * Handle potential external gau2grid with higher-level target check (#95) * Change ENABLE variables to HAS/USE variables * Cleanup of old config header * Fixed integrate_den warning and added reference VXC guards for non-VXC jobs --------- Co-authored-by: mk <mikovtun@uw.edu> Co-authored-by: David Williams-Young <wavefunction91@gmail.com> Co-authored-by: David Williams-Young <dbwy@lbl.gov>
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Un-unrolled loops for high-AM sn-K kernels on the CPU were incorrect. This PR manually unrolls loops up to$L_A+L_B < 10$ .
Closes #97