ScfInfoSection
- class ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSection(definition, container=None)[source]
This section retrieves the atomic positions and it creates (during reading) the ASE Atoms object
Class hierarchy
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…