FAIRmat-NFDI / nomad-simulations / 31694348913

87%

develop: 87%

Pull #463

github

Add `k_mesh` reciprocal-space axis to `ElectronicEigenvalues`

`ElectronicEigenvalues` documented its shape as `[K.n_points, ...]` with `K`
a `KMesh`/`KLinePath` variable, but declared no such axis, so parsers that
extract per-k eigenvalues had nowhere to store the k-points and dropped them.

- Add a `k_mesh` SubSection (`variables.KMesh`) to `ElectronicEigenvalues`
  for the Brillouin-zone mesh case, mirroring the `GreensFunction` variable
  pattern. Each property owns its own axis; nothing couples the k-count across
  properties.
- Leave the high-symmetry path case to the existing
  `ElectronicBandStructure.k_path` to avoid two overlapping path axes on the
  band-structure subclass.
- Clarify the `occupation` docstring to point at `k_mesh` / `k_path`.
- Add `tests/properties/test_electronic_eigenvalues.py` covering axis
  registration, independent per-property sizing (incl. a single Gamma point),
  and `normalize` robustness.
- Regenerate `docs/schema/electronic_properties.md`.

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