Modules provided with aiida-kkr (API reference)
- Calculations
- Workflows
- Generate KKR start potential
- KKR scf cycle
- Density of states
- Bandstructure
- Equation of states
- Find Green Function writeout for KKRimp
- KKRhost Jij calculation
- KKRhost semi-finite (decimation) calculation
- KKRimp self-consistency
- KKRimp complete calculation
- KKRimp combine impurities to larger imp. cluster
- STM scan around impurities
- Impurity embedding + calculation of YSR states in superconductors
- Calculation parsers
- Tools
- Common (work)functions that need aiida
check_2Dinput_consistency()generate_inputcard_from_structure()get_inputs_common()get_inputs_kkr()get_inputs_kkrimp()get_inputs_kkrimporter()get_inputs_voronoi()get_natyp()get_parent_paranode()get_username()structure_from_params()test_and_get_codenode()truncate_string()update_params()update_params_wf()vca_check()
- KKRimp tools
- Plotting tools
- Common (work)functions that need aiida