Nexus: Bugfix for SOC J3 terms

QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

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Proposed changes

In #5184, I introduced the handling of J3 terms in Nexus for SOC calculations. At the time I tested it in CrI3, which has two species. For single-element systems such as Ir, the data structure of J3 terms changes (reported by @rcclay). In this edge case, nothing needs to be done when incorporating the previous Jastrow, since there will be only a single 'uu' term in J3.

What type(s) of changes does this code introduce?

Bugfix

Does this introduce a breaking change?

What systems has this change been tested on?

NERSC. Nexus tests are passing.

Checklist

Yes. This PR is up to date with current the current state of 'develop'

QMCPACK / qmcpack