sprkkr

Full name: ase2sprkkr.sprkkr

Description

sprkkr.sprkkr - calculator for SPR-KKR and data structures used for describing the SPR-KKR computations

Modules

ase2sprkkr.sprkkr.atomic_types	Atomic could be placed at the atomic site.
ase2sprkkr.sprkkr.atoms_region	This module defines AtomsRegion: a class, that describe a symmetry of a region of Atoms object.
ase2sprkkr.sprkkr.build	This module contains routines for building systems, which can be used for SPR-KKR calculations - e.g.
ase2sprkkr.sprkkr.calculator	Module calculator
ase2sprkkr.sprkkr.configuration	In this module the base classes for SPR-KKR configuration sections and files are present.
ase2sprkkr.sprkkr.io_data	IoData classes serves are intermediate object used as storage during reading or writing of potential/input_parameters files.
ase2sprkkr.sprkkr.occupations	More atomic types can be on one site.
ase2sprkkr.sprkkr.radial_meshes	Definitions of radial meshes used by SPR-KKR.
ase2sprkkr.sprkkr.reference_systems
ase2sprkkr.sprkkr.sites	The site class define the properties of an atom.
ase2sprkkr.sprkkr.sprkkr_atoms	This file contains SPRKKRAtoms - an enhanced version of Atoms to be used with SPRKKR
ase2sprkkr.sprkkr.sprkkr_grammar_types	In this module, the GrammarTypes, that are specific for SPR-KKR, are present.
ase2sprkkr.sprkkr.structure	Helper classes for a2s_visualise_in_struct utility.
ase2sprkkr.sprkkr.sysfile	Thys module contain functions to write xband sysfiles.
ase2sprkkr.sprkkr.test