Add PySCF grid levels to AtomicGridSizeDefault values#194
Add PySCF grid levels to AtomicGridSizeDefault values#194awvwgk wants to merge 1 commit intowavefunction91:masterfrom
Conversation
|
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. |
|
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? |
|
See #198 for an implementation of the pruning schemes. Tests in this PR comprehensively check the grid size definition for all elements against the values obtained by the |
For reproducing PySCF grids in GauXC it would great to have them available as part of the
AtomicGridSizeDefaultenumerator.