Handle external gau2grid #95
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@loriab and I worked today on testing this PR within the context of the Psi4/GauXC interface. It seems to work as desired, both in terms of finding the external gau2grid instance, and in subsequent accuracy tests. Just wanted to say that! |
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* 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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By default, GauXC expects to handle gau2grid via a pre-generated source (unless forced with
GAUXC_FORCE_EXTERNAL_GAU2GRID). It is desirable to handle the case where gau2grid is built in an external tree (#93).Closes #93