graphcore-research / pyscf-ipu

PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
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Refactoring special function implementations #112

Closed hatemhelal closed 9 months ago

hatemhelal commented 9 months ago

This patch adds additional implementations of the special functions used in the integral evaluation methods. Also revisited the binom_factor implementation to avoid the fori_loop.

The motivation to provide different implementations is to allow comparing across different metrics such as:

A separate PR to come will introduce measurements across these metrics.