graphcore-research / pyscf-ipu

PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
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Move ERI computation to the IPU, keeping sparse symmetric einsum functionality #111

Closed mihaipgc closed 1 year ago

mihaipgc commented 1 year ago

This PR aims to move ERI computation to the IPU. The code started from nanoDFT/sparse_symmetric_ERI.py and aims to reach a similar form once it is complete.

Overview: 1) sparse_symmetric_intor_ERI.py contains compute_eri which is a reduced version of the relevant integral computing code in electron_repulsion/direct.py

2) compute_eri_utils.py contains minimal modifications to code from electron_repulsion/direct.py to add prescreening

Related issues:

Summary of changes: