feat(mbpt): square-root-normalized δr, δl projector operators#555
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ajay-mk wants to merge 9 commits into
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feat(mbpt): square-root-normalized δr, δl projector operators#555ajay-mk wants to merge 9 commits into
δr, δl projector operators#555ajay-mk wants to merge 9 commits into
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Krzmbrzl
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Jun 16, 2026
| Default, /// Include 1/(c! a!) prefactor | ||
| Implicit, /// No prefactor, used for  and Ŝ since their definition | ||
| /// includes the normalization | ||
| SquareRoot /// Include sqrt(1/c! a!) prefactor |
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In the literature I have often read the term Symmetric for this case. Not sure if this should be preferred here though as I guess Normalization itself doesn't imply the presence of a LHS and RHS state/component. 🤔
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Adds
δrandδlsquare-root-normalized excitation/deexcitation projector and the Normalization machinery they need. UsesPower(#513) to represent the square roots.Motivation: In UCC-EOM the eigenproblem must be Hermitian, which requires the normalization to be split symmetrically between the bra (projector) and ket (operator) sides. To get the standard 1/(c!a!) normalization, it's square root is applied on each side (in both projector and operator). The total stays 1/(c!a!) = 1/(k!)² for a particle-conserving rank-k block; = 1/k! per side.
Normalization conventions
Changelist
Normalizationenum is moved tombptscope and a new memberSquareRootis added.OpMakersupportsSquareRootnormalizationget_unique_indicesnow handlesPowercorrectlyr,l,R,L(defaulting toDefault) andP,A,S(defaulting to their intrinsicImplicit)δr/δlasSquareRoot-normalizedP: no need to make new definitions, they have the same structure.eom_r/eom_lnow buildR/LwithSquareRootnormalization and project withδl/δrinstead of barePr/l/R/L/P/A/Scallers, the newNormalizationargument defaults preserves existing behavior.