graphcore-research / pyscf-ipu

PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
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[WIP] Use sparse `grid_AO` in `exchange_correlation(...)` #107

Closed blazejba closed 9 months ago

blazejba commented 10 months ago

In relation to https://github.com/graphcore-research/pyscf-ipu/issues/88

As for now, it has been experimentally done in a separate file on the CPU backend.

The following steps are: