aiida-kkr
0.1
User’s guide
Modules provided with aiida-kkr (API reference)
aiida-kkr
Docs
»
Index
Index
_
|
A
|
C
|
D
|
F
|
G
|
I
|
K
|
P
|
R
|
S
|
T
|
U
|
V
_
__init__() (aiida_kkr.parsers.kkr.KkrParser method)
(aiida_kkr.parsers.kkrimporter.KkrImporterParser method)
(aiida_kkr.parsers.voro.VoronoiParser method)
,
[1]
(aiida_kkr.tools.kkr_params.kkrparams method)
__weakref__ (aiida_kkr.tools.kkr_params.kkrparams attribute)
_check_array_consistency() (aiida_kkr.tools.kkr_params.kkrparams method)
_check_input_consistency() (aiida_kkr.tools.kkr_params.kkrparams method)
_check_mandatory() (aiida_kkr.tools.kkr_params.kkrparams method)
_check_valid_parent() (aiida_kkr.calculations.kkr.KkrCalculation method)
(aiida_kkr.calculations.voro.VoronoiCalculation method)
_check_valuetype() (aiida_kkr.tools.kkr_params.kkrparams method)
_create_keyword_default_values() (aiida_kkr.tools.kkr_params.kkrparams method)
_find_value() (aiida_kkr.tools.kkr_params.kkrparams method)
_get_parent() (aiida_kkr.calculations.voro.VoronoiCalculation class method)
_get_remote() (aiida_kkr.calculations.voro.VoronoiCalculation class method)
_get_struc() (aiida_kkr.calculations.voro.VoronoiCalculation class method)
_get_type_from_string() (aiida_kkr.tools.kkr_params.kkrparams method)
_has_struc() (aiida_kkr.calculations.voro.VoronoiCalculation class method)
_init_internal_params() (aiida_kkr.calculations.kkr.KkrCalculation method)
(aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
(aiida_kkr.calculations.kkrimporter.KkrImporterCalculation method)
(aiida_kkr.calculations.voro.VoronoiCalculation method)
_is_KkrCalc() (aiida_kkr.calculations.voro.VoronoiCalculation method)
_prepare_for_retrieval() (aiida_kkr.calculations.kkrimporter.KkrImporterCalculation method)
_prepare_for_submission() (aiida_kkr.calculations.kkr.KkrCalculation method)
(aiida_kkr.calculations.kkrimp.KkrimpCalculation method)
(aiida_kkr.calculations.voro.VoronoiCalculation method)
_set_filenames_in() (aiida_kkr.calculations.kkrimporter.KkrImporterCalculation method)
_set_filenames_out() (aiida_kkr.calculations.kkrimporter.KkrImporterCalculation method)
_set_parent_remotedata() (aiida_kkr.calculations.kkr.KkrCalculation method)
_update_mandatory() (aiida_kkr.tools.kkr_params.kkrparams method)
_update_mandatory_voronoi() (aiida_kkr.tools.kkr_params.kkrparams method)
A
aiida_kkr.calculations.kkr (module)
aiida_kkr.calculations.kkrimp (module)
aiida_kkr.calculations.kkrimporter (module)
aiida_kkr.calculations.voro (module)
aiida_kkr.parsers.kkr (module)
aiida_kkr.parsers.kkrimp (module)
aiida_kkr.parsers.kkrimporter (module)
aiida_kkr.parsers.voro (module)
,
[1]
aiida_kkr.tools.common_functions (module)
aiida_kkr.tools.common_workfunctions (module)
aiida_kkr.tools.kkr_params (module)
aiida_kkr.tools.kkrparser_functions (module)
aiida_kkr.tools.voroparser_functions (module)
aiida_kkr.workflows.check_magnetic_state (module)
aiida_kkr.workflows.check_para_convergence (module)
aiida_kkr.workflows.dos (module)
aiida_kkr.workflows.eos (module)
aiida_kkr.workflows.kkr_scf (module)
aiida_kkr.workflows.voro_start (module)
angles_to_vec() (in module aiida_kkr.tools.common_functions)
C
check_2Dinput_consistency() (in module aiida_kkr.tools.common_workfunctions)
check_dos() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
check_error_category() (in module aiida_kkr.tools.kkrparser_functions)
check_input_params() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
check_voronoi() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
check_voronoi_output() (in module aiida_kkr.tools.voroparser_functions)
condition() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
control_end_wc() (aiida_kkr.workflows.dos.kkr_dos_wc method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
convergence_on_track() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
create_dos_result_node() (in module aiida_kkr.workflows.dos)
create_dos_result_node_minimal() (in module aiida_kkr.workflows.dos)
create_input_nodes() (aiida_kkr.calculations.kkrimporter.KkrImporterCalculation method)
create_scf_result_node() (in module aiida_kkr.workflows.kkr_scf)
create_vorostart_result_nodes() (in module aiida_kkr.workflows.voro_start)
D
define() (aiida_kkr.workflows.check_magnetic_state.kkr_check_mag_wc class method)
(aiida_kkr.workflows.check_para_convergence.kkr_check_para_wc class method)
(aiida_kkr.workflows.dos.kkr_dos_wc class method)
(aiida_kkr.workflows.eos.kkr_eos_wc class method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc class method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc class method)
do_iteration_check() (aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
F
fill_keywords_to_inputfile() (aiida_kkr.tools.kkr_params.kkrparams method)
find_parent_structure() (aiida_kkr.calculations.voro.VoronoiCalculation class method)
G
generate_inputcard_from_structure() (in module aiida_kkr.tools.common_workfunctions)
get_all_mandatory() (aiida_kkr.tools.kkr_params.kkrparams method)
get_corestates_from_potential() (in module aiida_kkr.tools.common_functions)
get_description() (aiida_kkr.tools.kkr_params.kkrparams method)
get_dict() (aiida_kkr.tools.kkr_params.kkrparams method)
get_dos() (aiida_kkr.workflows.dos.kkr_dos_wc method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
get_ef_from_potfile() (in module aiida_kkr.tools.common_functions)
get_highest_core_state() (in module aiida_kkr.tools.common_functions)
get_inputs_common() (in module aiida_kkr.tools.common_workfunctions)
get_inputs_kkr() (in module aiida_kkr.tools.common_workfunctions)
get_inputs_kkrimporter() (in module aiida_kkr.tools.common_workfunctions)
get_inputs_voronoi() (in module aiida_kkr.tools.common_workfunctions)
get_KKRcalc_parameter_defaults() (aiida_kkr.tools.kkr_params.kkrparams class method)
get_kmeshinfo() (in module aiida_kkr.tools.kkrparser_functions)
get_missing_keys() (aiida_kkr.tools.kkr_params.kkrparams method)
get_natom() (in module aiida_kkr.tools.kkrparser_functions)
get_nspin() (in module aiida_kkr.tools.kkrparser_functions)
get_orbmom() (in module aiida_kkr.tools.kkrparser_functions)
get_parent_paranode() (in module aiida_kkr.tools.common_workfunctions)
get_set_values() (aiida_kkr.tools.kkr_params.kkrparams method)
get_single_particle_energies() (in module aiida_kkr.tools.kkrparser_functions)
get_spinmom_per_atom() (in module aiida_kkr.tools.kkrparser_functions)
get_type() (aiida_kkr.tools.kkr_params.kkrparams method)
get_valence_min() (in module aiida_kkr.tools.voroparser_functions)
get_value() (aiida_kkr.tools.kkr_params.kkrparams method)
get_wf_defaults() (aiida_kkr.workflows.dos.kkr_dos_wc class method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc class method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc class method)
I
inspect_kkr() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
interpolate_dos() (in module aiida_kkr.tools.common_functions)
is_mandatory() (aiida_kkr.tools.kkr_params.kkrparams method)
K
kkr_check_mag_wc (class in aiida_kkr.workflows.check_magnetic_state)
kkr_check_para_wc (class in aiida_kkr.workflows.check_para_convergence)
kkr_dos_wc (class in aiida_kkr.workflows.dos)
kkr_eos_wc (class in aiida_kkr.workflows.eos)
kkr_scf_wc (class in aiida_kkr.workflows.kkr_scf)
kkr_startpot_wc (class in aiida_kkr.workflows.voro_start)
KkrCalculation (class in aiida_kkr.calculations.kkr)
KkrimpCalculation (class in aiida_kkr.calculations.kkrimp)
KkrImporterCalculation (class in aiida_kkr.calculations.kkrimporter)
KkrImporterParser (class in aiida_kkr.parsers.kkrimporter)
KkrimpParser (class in aiida_kkr.parsers.kkrimp)
kkrparams (class in aiida_kkr.tools.kkr_params)
KkrParser (class in aiida_kkr.parsers.kkr)
P
parse_dosfiles() (in module aiida_kkr.workflows.dos)
parse_kkr_outputfile() (in module aiida_kkr.tools.kkrparser_functions)
parse_voronoi_output() (in module aiida_kkr.tools.voroparser_functions)
parse_with_retrieved() (aiida_kkr.parsers.kkr.KkrParser method)
(aiida_kkr.parsers.kkrimp.KkrimpParser method)
(aiida_kkr.parsers.voro.VoronoiParser method)
,
[1]
prepare_for_retrieval_and_parsing() (aiida_kkr.calculations.kkrimporter.KkrImporterCalculation method)
R
read_keywords_from_inputcard() (aiida_kkr.tools.kkr_params.kkrparams method)
remove_value() (aiida_kkr.tools.kkr_params.kkrparams method)
return_results() (aiida_kkr.workflows.dos.kkr_dos_wc method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
run_kkr() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
run_voronoi() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
S
set_input_file_names() (aiida_kkr.calculations.kkrimporter.KkrImporterCalculation method)
set_multiple_values() (aiida_kkr.tools.kkr_params.kkrparams method)
set_output_file_names() (aiida_kkr.calculations.kkrimporter.KkrImporterCalculation method)
set_params_dos() (aiida_kkr.workflows.dos.kkr_dos_wc method)
set_remote_workdir() (aiida_kkr.calculations.kkrimporter.KkrImporterCalculation method)
set_value() (aiida_kkr.tools.kkr_params.kkrparams method)
start() (aiida_kkr.workflows.dos.kkr_dos_wc method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
(aiida_kkr.workflows.voro_start.kkr_startpot_wc method)
structure_from_params() (in module aiida_kkr.tools.common_workfunctions)
T
test_and_get_codenode() (in module aiida_kkr.tools.common_workfunctions)
U
update_kkr_params() (aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
update_params() (in module aiida_kkr.tools.common_workfunctions)
update_params_wf() (in module aiida_kkr.tools.common_workfunctions)
update_to_voronoi() (aiida_kkr.tools.kkr_params.kkrparams method)
update_voro_input() (in module aiida_kkr.workflows.voro_start)
use_newsosol() (in module aiida_kkr.tools.kkrparser_functions)
V
validate_input() (aiida_kkr.workflows.dos.kkr_dos_wc method)
(aiida_kkr.workflows.kkr_scf.kkr_scf_wc method)
vec_to_angles() (in module aiida_kkr.tools.common_functions)
VoronoiCalculation (class in aiida_kkr.calculations.voro)
VoronoiParser (class in aiida_kkr.parsers.voro)
,
[1]