Code

WIP: nuclear gradients#101

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hatemhelal wants to merge 15 commits intomaingraphcore-research/pyscf-ipu:mainfrom 66-compute-forces-on-the-ipugraphcore-research/pyscf-ipu:66-compute-forces-on-the-ipuCopy head branch name to clipboard

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Commits

Commits on Oct 16, 2023

• WIP: nuclear gradients

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  1d6a620

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• add grad overlap evaluation

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  345d115

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• vmap over atoms

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  d0e0121

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• loop over basis

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  5ee86e3

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• update type annotations

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  f41070e

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• add gradient of kinetic energy integrals

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  38bcc4c

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• cleanup

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  1b2f2d5

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• fix pc

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• adding doc strings

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  dec9cd2

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• passing nuclear test case

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  cfddd28

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• adding doc strings

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  c231e2a

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• rm debug

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  c049a0a

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• replace vmap with list comprehension

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  288d894

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• add num_segments to support jit compilation

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  64deee4

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• separate test file

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  58e6383

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