FAIRmat-NFDI / nomad-simulations / 31174669483

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Build Type

push

github

Committed by web-flow

Commit Message

Relocate `HubbardInteractions` to `model_method.py` as a Hamiltonian term (#421) (#449)

Rebase `HubbardInteractions` from `ElectronicState` to `BaseModelMethod`: it
describes Hamiltonian interaction parameters (`u_matrix`, Slater integrals,
double counting), not an electronic state, and belongs under
`ModelMethod.contributions` as a +U correction term alongside
`SelfInteractionCorrection`. Move it out of `atoms_state.py` into
`model_method.py`, and convert `orbitals_ref` to a
`Quantity(type=ElectronicState, shape=['n_orbitals'])` matching `TB`/`DMFT`.
Default `name` to `'Hubbard'`.

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83 of 86 new or added lines in 2 files covered. (96.51%)

138 existing lines in 2 files now uncovered.

10013 of 11521 relevant lines covered (86.91%)

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