Add MO visualization widget's occupations and entropies to qpe_stretched_n2 notebook#550
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v-agamshayit wants to merge 9 commits into
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Add MO visualization widget's occupations and entropies to qpe_stretched_n2 notebook#550v-agamshayit wants to merge 9 commits into
qpe_stretched_n2 notebook#550v-agamshayit wants to merge 9 commits into
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v-agamshayit
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Pull request overview
This PR enhances the qpe_stretched_n2 example by augmenting the molecular-orbital visualization to display correlation diagnostics (natural occupations and single-orbital entropies) derived from the CASCI wavefunction, using the MoleculeViewer overlay metadata mechanism.
Changes:
- Added a visualization utility to generate cube data augmented with active-space occupations and single-orbital entropies from a
Wavefunction. - Updated the
qpe_stretched_n2notebook to request 1- and 2-RDMs from CASCI and to use the new utility for the visualization step.
Reviewed changes
Copilot reviewed 2 out of 2 changed files in this pull request and generated 1 comment.
| File | Description |
|---|---|
| examples/utils/viz_utils.py | Adds generate_cube_data_with_correlation_info to build MoleculeViewer cube metadata (occupation/entropy) from a CASCI wavefunction. |
| examples/qpe_stretched_n2.ipynb | Requests RDMs for CASCI and updates the visualization cell to overlay per-orbital occupations and entropies. |
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| if indices is None and not orbitals.has_active_space(): | ||
| raise ValueError( | ||
| "No active space is defined on the wavefunction's orbitals. " | ||
| "Set an active space on the Orbitals, or pass indices explicitly." | ||
| ) |
Comment on lines
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| occ_alpha, occ_beta = wavefunction.get_active_orbital_occupations() | ||
| mo_to_pos = {mo_idx: pos for pos, mo_idx in enumerate(active_indices)} |
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