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Investigate numerical errors in nanoDFT.py #43

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AlexanderMath opened this issue Aug 24, 2023 · 1 comment
Open

Investigate numerical errors in nanoDFT.py #43

AlexanderMath opened this issue Aug 24, 2023 · 1 comment
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@AlexanderMath
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AlexanderMath commented Aug 24, 2023

The gif below visualizes the numerical distribution of all tensors during our DFT computation.

TODO:

  1. Refactor code for plot into utils.py
  2. Try to loss scaling, operation pre-scaling/pre-shifting, ... (add HPO and do HPO, i.e., compile one graph, run it 1000s of times exploring options)
  3. Add double precision for certain integrals
  4. Add decorator @compare which runs graph twice, once in f32 and f64 then compares.
  5. ...

image

@AlexanderMath AlexanderMath changed the title Investigate numerical errors in symmetric_sparse_ERI.py Investigate numerical errors in nanoDFT.py Sep 19, 2023
@akrzgc akrzgc self-assigned this Oct 9, 2023
@akrzgc
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akrzgc commented Oct 9, 2023

First point covered here: #118

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