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graphcore-research / pyscf-ipu

PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
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Expanded derivations in gto_integrals notebook #124

Open hatemhelal opened 9 months ago

hatemhelal commented 9 months ago

This PR updates the gto_integrals notebook to have a more complete derivation from the expansion of the single particle states $\phi_i$, to how the matrix elements are formed of integrals, and lastly leading up to the equation leading to the binom_factor that is used throughout the integrals.

review-notebook-app[bot] commented 9 months ago

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