sprkkr

Full name: ase2sprkkr.sprkkr

Description

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

Modules

reference_systems

structure

Helper classes for a2s_visualise_in_struct utility.

sprkkr_grammar_types

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

configuration

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

atomic_types

Atomic could be placed at the atomic site.

moments

radial

sysfile

Thys module contain functions to write xband sysfiles.

calculator

Module calculator

radial_meshes

Definitions of radial meshes used by SPR-KKR.

occupations

More atomic types can be on one site.

sites

The site class define the properties of an atom.

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.

atoms_region

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

sprkkr_atoms

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

spacegroup_info

Wrapper for spglib for computing symmetry of a primitive cell

io_data

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

test