Connect LCAO to cublas gemm#5021
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Test this please |
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Test this please |
prckent
approved these changes
Jun 2, 2024
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Review after #5020
Proposed changes
This helps calcaulations heavy on "LCAOrbitalSet::MO" timer.
In a test case I got from @anbenali.
Compared to our vanilla ompBLAS, timing reported by "LCAOrbitalSet::MO" drops from
60.9992to0.4079seconds.Note that: our ompBLAS gemm was not properly parallelized. I will address this issue when I PR the batched version.
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
JLSE
Checklist