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Benchmark LAO evaluation at point in space#1098

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emielvb wants to merge 5 commits intodevelopfrom
bugfix/LAO-eval-at-point
Draft

Benchmark LAO evaluation at point in space#1098
emielvb wants to merge 5 commits intodevelopfrom
bugfix/LAO-eval-at-point

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@emielvb emielvb commented Dec 12, 2025

Current LAO and $\nabla$ LAO evaluations at a point in space (basis.evalBasisSetAtPoint and basis.evalGradBasisSetAtPoint) are not benchmarked for LAO values (they are benchmarked against PySCF for normal GTO basis sets).

In this PR, I aim to benchmark the current implementation.

  • ChronusQ: ChronusQ reference data appears hard to get (see https://github.com/GQCG-res/chronusq-reference-data/issues/2#issuecomment-3646093207).
  • Grad LAO as finite difference: Finite difference approximation of grad LAO corresponds to current cpp implementation.
  • Analytical reference:
    • Current implementation appears well-behaved in reference to analytical behaviour. $k$ can be extracted from evaluated points and its value is as expected.
    • Manual implementation of phase-factor on top of benchmarked bare-GTO point evaluations is in agreement with GQCP's source implementation.

@emielvb emielvb marked this pull request as draft January 8, 2026 17:35
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