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Guess atomic occupations

Nicolas Tancogne-Dejean requested to merge guess_atomic_occupations into develop

Description

Implementing a routine to guess the atomic occupations. This allows for obtaining the atomic density in cases where the pseudopotential knows the pseudo-atomic wavefunctions but not the density. In case of Kleinman-Balander, if the density is not providen, or in case of spin-resolved calculations, we also compute the atomic density from the wavefunctions is possible.

This also allows for using HSCV pseudopotentials for vdW calculations and other calculations that require the atomic density.

News snippet

Guess atomic occupations for improved LCAO calculations.

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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