Fully-relativistic UPF2 pseudopotentials
Description
This merge request adds the support fully-relativistic UPF2 pseudopotentials:
- The parsing of the PP_SPIN_ORBIT block is now done and the corresponding routines are implemented in the upf2 XML parser.
- The code is generalized to support more than one projector per angular momentum
- The XML parser is fixed to load projectors in the right order
- KB code now properly average the projectors is RelativisticCorrection is not set to spin_orbit
- Some small details are fixed
- Some documentation is added
The results were tests for Xe, Bi, and Ta, testing that the eigenvalues given by Octopus for a isolated paramagnetic atom are the same as the one indicated in the pseudopotential files.
The changes also revealed a bug for the PSP8 pseudopotentials with an extension swith of 1, which is now fixed.
News snippet
Adds the support fully-relativistic UPF2 pseudopotentials. Fixes the PSP8 pseudopotentials with an extension swith of 1.
Checklist
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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 Nicolas Tancogne-Dejean