Perturbation theory for eigenvector/eigenvalue UQ#63
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jwaldrop107
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Jun 29, 2026
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🚀 [bumpr] Bumped! |
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Description
After the SCF converges, this PR will determine the uncertainty in the eigenvectors/eigenvalues using perturbation theory and include it in the result. This PR also ensures that uncertainty from incomplete convergence is included in the MOs and energy.
TODOs
R2G