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graphcore-research / pyscf-ipu

PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
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Performance bottleneck identified in lower incomplete gamma function #116

Closed hatemhelal closed 9 months ago

hatemhelal commented 9 months ago

@AlexanderMath identified that much of the time in evaluating eri_basis_sparse is spent evaluating the lower incomplete gamma function here:

https://github.com/graphcore-research/pyscf-ipu/blob/023e11487762731117d73d14bc98b2f74226f800/pyscf_ipu/experimental/special.py#L95