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:
55
63
Summary of changes:
[x] correctly computes integral values
[x] skips all-zero integral subtensors (experimental prescreening)
[x] supports batching
[x] maps integral computation to tiles
[ ] supports multi-ipu integral computation / pmap
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
containscompute_eri
which is a reduced version of the relevant integral computing code in electron_repulsion/direct.py2)
compute_eri_utils.py
contains minimal modifications to code fromelectron_repulsion/direct.py
to add prescreeningRelated issues:
55
63
Summary of changes: