sparse grid ao along (0,2) axes

graphcore-research / pyscf-ipu

PySCF on IPU

https://github.com/graphcore-research/pyscf-ipu#readme

Apache License 2.0

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sparse grid ao along (0,2) axes #114

Closed blazejba closed 9 months ago

blazejba commented 9 months ago

When ao_threshold arg is specified, it reduces the grid size, if any slices along this axis are all zeros. The reduced grid_size applies to grid_AO, grid_coords, and grid_weights.

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