PAO manager



Class to help modifications of PAO basis block. Also translates orbitals info contained in ion files into a PAO block. For the moment can only treat one single site at the time and can be initialized only from an IonData instance:

ion=load_node(pk) # pk of an IonData instance
pao_manager = ion.get_pao_modifier()

It offers several methods to manipulate the basis specifications, for instance adding and removing orbitals (also polarized), increase or decrease all the radii of a percentage, manually modify single radii of orbitals. It the returns a string that can be directly insered into the basis input of a SiestaCalculation (or workchains of the package) under the %pao-basis block key: