Total molecular energy from an active-space VQE result — quantum_nature_total

3.10.0

Reference
- Capstone — six pillars integrated
- Cross-pillar campaign
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- Causal backdoor on br_cerrado
- Causal on 1 095 real WoSIS profiles
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- Parametric ODE + Neural ODE
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- ZZFeatureMap + Q-KRR
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- Pilar 1 × Pilar 4 — Foundation IVs
- Pilar 4 × Pilar 6 — Quantum-foundation kernel
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- Releases
- v2.0.0 — Quantum kernel × Foundation (Pilar 4 × Pilar 6)
- v1.9.x — Foundation embeddings as causal IVs + Sargan/Cinelli-Hazlett
- v1.8.x — LLM benchmark infrastructure + Shiny annotation tool
- v1.7.x — Capstone vignette + native-query calibration + causal discovery
- Changelog

Adds the three constant shifts carried by a edaphos_quantum_hamiltonian_nature (nuclear repulsion + frozen core + active-space projection) onto the VQE-estimated electronic energy of the active space.

Usage

quantum_nature_total_energy(fit)

Arguments

fit: A edaphos_quantum_vqe fit whose hamiltonian is a edaphos_quantum_hamiltonian_nature.

Value

A numeric scalar — the total molecular energy in Hartree.