sprkkr

Full name: ase2sprkkr.sprkkr

Description

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

Modules

atomic_types

Atomic could be placed at the atomic site.

atoms_region

This module defines AtomsRegion: a class, that describe a symmetry of a region of Atoms object.

build

This module contains routines for building systems, which can be used for SPR-KKR calculations - e.g. system with vacuum pseudoatoms, or 2D semiinfinite systems.

calculator

Module calculator

configuration

In this module the base classes for SPR-KKR configuration sections and files are present.

io_data

IoData classes serves are intermediate object used as storage during reading or writing of potential/input_parameters files.

moments

occupations

More atomic types can be on one site.

radial

radial_meshes

Definitions of radial meshes used by SPR-KKR.

reference_systems

sites

The site class define the properties of an atom.

spacegroup_info

Wrapper for spglib for computing symmetry of a primitive cell

sprkkr_atoms

This file contains SPRKKRAtoms - an enhanced version of Atoms to be used with SPRKKR

sprkkr_grammar_types

In this module, the GrammarTypes, that are specific for SPR-KKR, are present.

structure

Helper classes for a2s_visualise_in_struct utility.

sysfile

Thys module contain functions to write xband sysfiles.

test