Move ERI computation to the IPU, keeping sparse symmetric einsum functionality#111

Merged

mihaipgc merged 43 commits intomainfrom combine-sparse-symmetric-with-eri-computation

Oct 26, 2023

+13,155

Commits on Sep 18, 2023

Commits on Sep 19, 2023

able to compute distinct_ERI and compute diff_JK using distinct_ERI separately; work in progress
mihaipgc
committed

Commits on Sep 21, 2023

fixed bug in eri value bookkeeping when natm>2 in batched mode; currently leads to segfault due to elementwise checks (work in progress)
mihaipgc
committed
drastically reduced compile time by properly concatenating eri subtensors directly; still computing indices inefficiently (work in progress)
mihaipgc
committed
improved index generation; cleaned up code; avoided multiple popvision profiles being created
mihaipgc
committed

Commits on Sep 26, 2023

Commits on Sep 27, 2023

Commits on Sep 29, 2023

Commits on Oct 3, 2023

isolated prescreening and orthogonal zero removal with dynamic gathering to estimated final shape; implemented batch mode for ortho; work in progress
mihaipgc
committed

Commits on Oct 4, 2023

Simplifying integral code.
alexandermath
committed
more progress on cleaning.
alexandermath
committed
Added comments
alexandermath
committed

Commits on Oct 5, 2023

Commits on Oct 10, 2023

Commits on Oct 12, 2023

Commits on Oct 13, 2023

Got smallest possible triple valence test case running, two carbons for 6-311G.
alexandermath
committed

Commits on Oct 19, 2023

reusing tile memory between matmul symmetries; compressed more code
mihaipgc
committed

Commits on Oct 23, 2023

preparing tile-mapped index generation and tile mapping matching; work in progress
mihaipgc
committed

Commits on Oct 25, 2023