Skip to content

Projectors and spacing

Nicolas Tancogne-Dejean requested to merge fix_spacing_dependence into main

Description

Remove the spacing dependence in the calculation of the radii of the local and nonlocal projectors. This is too large for large spacing and creates an extra dependence in the spacing that is unwanted.

For the nonlocal part of the pseudopotential, the code was increasing twice the radius of the projector sphere, which is not necessary. This is now only done once in the pseudopotential part. Note that at the moment the increase left is strongly pseudopotential type dependent (HGH x1.1, PSF, CPI, FHI, x1.5, PSPIO x1.5, XML formats x1.05). This needs to be addressed in a future merge request.

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 Nicolas Tancogne-Dejean

Merge request reports