Skip to content

WIP: Adding the contribution of the pseudopotential to the paramagnetic current.

Nicolas Tancogne-Dejean requested to merge pseudo_para_current into develop

Description

Adding the contribution of the commutator from the pseudopotentials to the paramagnetic current. This contribution was missing before. This has an effect on different parts of the code including the MGGAs for TD cases, and some outputs such as the induced magnetic current, ELF, electronic pressure. To be consistent, the KED must also contain the contribution from the nonlocal operators.

News snippet

Adding the contribution of the commutator from the pseudopotentials to the paramagnetic current. To be consistent, the KED must also contain the contribution from the pseudopotentials.

Checklist

  • I have checked that my code follows the Octopus coding standards
  • I have added tests for all the new features added in this request.
Edited by Micael Oliveira

Merge request reports