End-to-end SCF #8
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jwaldrop107
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Dec 23, 2024
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jwaldrop107
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A couple of minor points, which are optional. Otherwise, LGTM.
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For all that it would matter, technically this should be a private function.
Co-authored-by: Jonathan M. Waldrop <[email protected]>
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Description
This PR "completes" the end-to-end SCF. Quotes because this is very poorly tested (basically just ensures we get the energy of H2 right), there's a lot of tech debt (mainly from TensorWrapper not being complete), and there's no proper check for convergence. All this will be targets of forthcoming PRs (some of which I think will make good coding exercises for @jlheflin).
TODOs