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Fix the radius of the soft Coulomb atomic orbitals

Nicolas Tancogne-Dejeanrequested to merge
fix_soft_coulomb into main

Description

Fix the radius of the soft Coulomb atomic orbitals

The computation of the radius was taking Zval while the orbital was computed using \omega=0.1. This is fixed by taking \omega=Zval for for soft Coulomb.

This produces reasonable radii, leading to stable LCAO for periodic systems, while the prior code was failing at the LCAO for a soft Coulomb with 5 electrons in a periodic box.

News snippet

Minor improvement for soft-Coulomb potentials

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.

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