GlobalSystemParameter

class ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameter(definition, container=None)[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameter

Constructor

__init__(definition, container=None)

Create the container and its members, according to the definition

_set_from_atoms(atoms, write_io_data)[source]

This function should be called before potential file writing to set the propper values to the section.

Parameters

  • atoms (SPRKKRAtoms) – Atoms that will be used to create

  • write_io_data (WriteIoData) – Object for storing values generated by one section to be (reused in another) - e.g. scaling constants or numbering of meshes etc…