SOC PDOS

Current status: PARTIAL

SOC PDOS must preserve the fully relativistic projector basis.

Conceptually,

$$D_{a l j m_j}(E) = \sum_{n\mathbf k} w_{\mathbf k} |\langle \phi_{a l j m_j} | \psi_{n\mathbf k} \rangle|^2 \delta(E-\epsilon_{n\mathbf k}).$$

User-facing rule

The SOC PDOS selector should expose the exact QE projector identity: atom/species and relativistic labels such as $l$, $j$, and $m_j$ (or the precise QE equivalent).

It must not relabel these projectors as collinear “spin up” and “spin down”.

If the source format cannot be represented exactly, Quantum Studio should block the calculation rather than display scientifically misleading labels.

A suitable validation material is trigonal Te with a fully relativistic PBE pseudopotential.