Add PySCF grid levels to AtomicGridSizeDefault values#194
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awvwgk wants to merge 1 commit intowavefunction91:masterfrom
Open
Add PySCF grid levels to AtomicGridSizeDefault values#194awvwgk wants to merge 1 commit intowavefunction91:masterfrom
awvwgk wants to merge 1 commit intowavefunction91:masterfrom
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Thanks, @awvwgk. I'm in principle supportive of this, but the size is likely the least of the concerns here - can we get an example of us actually reproducing the grids (e.g. w/pruning)? I'm fine having the path, but I have some severe reservations about how they prune grids. It would be good to have that in the open so we can do AB...Z comparisons. |
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Can do, but I mainly care about the grid sizes here. Does GauXC already implement the same pruning scheme as used in PySCF or does this need to be implemented separately first? |
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For reproducing PySCF grids in GauXC it would great to have them available as part of the
AtomicGridSizeDefaultenumerator.