AllElectronType

Nicolas Tancogne-Dejeanrequested to merge
allelectrontype into main

Description

Introduces a new variable AllElectronType, to neglect the need of species the species block for all atoms in the simulation.

This also introduces the variables AllElectronANCParam and AllElectronSigma. These variables allows for setting the default values for all-electron species.

Fixes a bug that prevent running all-electron calculations for Z>56.

News snippet

Improved support of all-electron 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.
Edited by Nicolas Tancogne-Dejean

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