Implement a DeterminantVariationalState that computes expectations/gradients exactly#2181
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gcarleo
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Nov 21, 2025
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gcarleo
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nice, this is very helpful for debugging I guess!
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This commit adds a new variational state for fermionic systems that uses Slater determinants and computes expectation values exactly via Wick's theorem.
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I needed something I understand to optimise determinant states easily, so I wrote it...
Uses the Wick theorem.
Super-inefficient implmentation. Can be improved by using the PNC operators that already store data as we want, but already handles 1000s of orbitals efficiently on a cpu (and probably better on a gpu) by batching the determinants so no need to push it.
Would be nice to derive the expression for the QGT so we can optimise with higher order optimisers as well...