Index

_

__call__() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline method) __init__() (ase2sprkkr.bindings.empty_spheres.EmptySpheresResult method) (ase2sprkkr.bindings.nomad.nomad.ExternalEntry method) (ase2sprkkr.bindings.nomad.nomad.NomadArchive method) (ase2sprkkr.bindings.nomad.nomad.NomadEntry method) (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method) (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs method) (ase2sprkkr.common.configuration.Configuration method) (ase2sprkkr.common.configuration_containers.BaseConfigurationContainer method) (ase2sprkkr.common.configuration_containers.BaseSection method) (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.configuration_containers.CustomSection method) (ase2sprkkr.common.configuration_containers.RootConfigurationContainer method) (ase2sprkkr.common.configuration_containers.Section method) (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.configuration_definitions.ControlDefinition method) (ase2sprkkr.common.configuration_definitions.Gather method) (ase2sprkkr.common.configuration_definitions.Ignored method) (ase2sprkkr.common.configuration_definitions.NotAllowed method) (ase2sprkkr.common.configuration_definitions.RealItemDefinition method) (ase2sprkkr.common.configuration_definitions.SeparatorDefinition method) (ase2sprkkr.common.configuration_definitions.Stub method) (ase2sprkkr.common.configuration_definitions.Switch method) (ase2sprkkr.common.configuration_definitions.VirtualDefinition method) (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition method) (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.container_definitions.SectionDefinition method) (ase2sprkkr.common.decorators.cached_class_property method) (ase2sprkkr.common.decorators.cached_property method) (ase2sprkkr.common.decorators.class_property method) (ase2sprkkr.common.decorators.maybeclassmethod method) (ase2sprkkr.common.file_utils.Directory method) (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition method) (ase2sprkkr.common.generated_configuration_definitions.GeneratedValueDefinition method) (ase2sprkkr.common.generated_configuration_definitions.Length method) (ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method) (ase2sprkkr.common.grammar.SkipToRegex method) (ase2sprkkr.common.grammar.White method) (ase2sprkkr.common.grammar_types.arrays.Array method) (ase2sprkkr.common.grammar_types.arrays.Complex method) (ase2sprkkr.common.grammar_types.arrays.Sequence method) (ase2sprkkr.common.grammar_types.arrays.SetOf method) (ase2sprkkr.common.grammar_types.arrays.SpecialColumn method) (ase2sprkkr.common.grammar_types.arrays.Table method) (ase2sprkkr.common.grammar_types.basic.AlwaysQString method) (ase2sprkkr.common.grammar_types.basic.BaseBool method) (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits method) (ase2sprkkr.common.grammar_types.basic.BaseString method) (ase2sprkkr.common.grammar_types.basic.BasicSeparator method) (ase2sprkkr.common.grammar_types.basic.BlankSeparator method) (ase2sprkkr.common.grammar_types.basic.Bool method) (ase2sprkkr.common.grammar_types.basic.Boolean method) (ase2sprkkr.common.grammar_types.basic.Char method) (ase2sprkkr.common.grammar_types.basic.Date method) (ase2sprkkr.common.grammar_types.basic.Energy method) (ase2sprkkr.common.grammar_types.basic.FixedPointNumber method) (ase2sprkkr.common.grammar_types.basic.Flag method) (ase2sprkkr.common.grammar_types.basic.IntBool method) (ase2sprkkr.common.grammar_types.basic.Integer method) (ase2sprkkr.common.grammar_types.basic.Keyword method) (ase2sprkkr.common.grammar_types.basic.KeywordSeparator method) (ase2sprkkr.common.grammar_types.basic.LineString method) (ase2sprkkr.common.grammar_types.basic.Number method) (ase2sprkkr.common.grammar_types.basic.ObjectNumber method) (ase2sprkkr.common.grammar_types.basic.QString method) (ase2sprkkr.common.grammar_types.basic.Real method) (ase2sprkkr.common.grammar_types.basic.RealWithUnits method) (ase2sprkkr.common.grammar_types.basic.Separator method) (ase2sprkkr.common.grammar_types.basic.String method) (ase2sprkkr.common.grammar_types.basic.Unsigned method) (ase2sprkkr.common.grammar_types.data.NumpyArray method) (ase2sprkkr.common.grammar_types.data.Prefixed method) (ase2sprkkr.common.grammar_types.data.RawData method) (ase2sprkkr.common.grammar_types.data.RestOfTheFile method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) (ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType method) (ase2sprkkr.common.init_tests.extdict method) (ase2sprkkr.common.init_tests.TestCase method) (ase2sprkkr.common.lazy_string.LazyString method) (ase2sprkkr.common.no_output.NoOutput method) (ase2sprkkr.common.options.BaseOption method) (ase2sprkkr.common.options.CustomOption method) (ase2sprkkr.common.options.DangerousValue method) (ase2sprkkr.common.options.Dummy method) (ase2sprkkr.common.options.DummyStub method) (ase2sprkkr.common.options.Option method) (ase2sprkkr.common.parsing_results.ArrayKey method) (ase2sprkkr.common.parsing_results.DefDictKey method) (ase2sprkkr.common.parsing_results.DictKey method) (ase2sprkkr.common.parsing_results.IgnoredKey method) (ase2sprkkr.common.parsing_results.Key method) (ase2sprkkr.common.parsing_results.RepeatedKey method) (ase2sprkkr.common.parsing_results.Result method) (ase2sprkkr.common.parsing_results.SubKey method) (ase2sprkkr.common.parsing_results.ValidateKey method) (ase2sprkkr.common.parsing_results.Values method) (ase2sprkkr.common.process_output_reader.AsyncioFileReader method) (ase2sprkkr.common.process_output_reader.ProcessOutputParser method) (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) (ase2sprkkr.common.section_adaptors.MergeSectionAdaptor method) (ase2sprkkr.common.section_adaptors.MergeSectionDefinitionAdaptor method) (ase2sprkkr.common.section_adaptors.SectionAdaptor method) (ase2sprkkr.common.unique_values.UniqueValuesMapping method) (ase2sprkkr.common.value_definitions.InheritingValueModifier method) (ase2sprkkr.common.value_definitions.ValueDefinition method) (ase2sprkkr.common.value_definitions.ValueModifier method) (ase2sprkkr.common.yaml.IndentDumper method) (ase2sprkkr.configuration.ConfigFileDefinition method) (ase2sprkkr.configuration.Configuration method) (ase2sprkkr.configuration.ConfigurationOption method) (ase2sprkkr.configuration.ConfigValueDefinition method) (ase2sprkkr.configuration.Section method) (ase2sprkkr.gui.examples.Example method) (ase2sprkkr.gui.k_path.Arrow3D method) (ase2sprkkr.gui.plot.Multiplot method) (ase2sprkkr.gui.shell.CommandlineShell method) (ase2sprkkr.gui.shell.JupyterLab method) (ase2sprkkr.gui.shell.Pdb method) (ase2sprkkr.gui.shell.Python method) (ase2sprkkr.gui.shell.Shell method) (ase2sprkkr.input_parameters.definitions.sections.TauSection method) (ase2sprkkr.input_parameters.input_parameters.InputParameters method) (ase2sprkkr.input_parameters.input_parameters.InputSection method) (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition method) (ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition method) (ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition method) (ase2sprkkr.output_files.definitions.Arithmetic method) (ase2sprkkr.output_files.definitions.bsf.BSFDefinition method) (ase2sprkkr.output_files.definitions.bsf.BSFOutputFile method) (ase2sprkkr.output_files.definitions.CommonOutputFile method) (ase2sprkkr.output_files.definitions.dos.DOS method) (ase2sprkkr.output_files.definitions.dos.DOSDefinition method) (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method) (ase2sprkkr.output_files.definitions.jxc.Coordinates method) (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) (ase2sprkkr.output_files.definitions.jxc.JXCOutputFileDefinition method) (ase2sprkkr.output_files.definitions.jxc.Selector method) (ase2sprkkr.output_files.definitions.OutputFile method) (ase2sprkkr.output_files.definitions.rat.RATDefinition method) (ase2sprkkr.output_files.definitions.rat.RATOutputFile method) (ase2sprkkr.output_files.definitions.spc.ARPESDefinition method) (ase2sprkkr.output_files.definitions.spc.ARPESOutputFile method) (ase2sprkkr.output_files.definitions.UnknownDataValue method) (ase2sprkkr.output_files.output_files.Arithmetic method) (ase2sprkkr.output_files.output_files.CommonOutputFile method) (ase2sprkkr.output_files.output_files.OutputFile method) (ase2sprkkr.output_files.output_files.UnknownDataValue method) (ase2sprkkr.output_files.output_files_definitions.BlankSeparator method) (ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition method) (ase2sprkkr.output_files.output_files_definitions.OutputFileSection method) (ase2sprkkr.output_files.output_files_definitions.OutputFileSectionDefinition method) (ase2sprkkr.output_files.output_files_definitions.OutputFileValueDefinition method) (ase2sprkkr.output_files.output_files_definitions.Separator method) (ase2sprkkr.outputs.output_definitions.OutputNonameValueDefinition method) (ase2sprkkr.outputs.output_definitions.OutputSectionDefinition method) (ase2sprkkr.outputs.output_definitions.OutputValueDefinition method) (ase2sprkkr.outputs.output_definitions.OutputValueEqualDefinition method) (ase2sprkkr.outputs.readers.arpes.ArpesOutputReader method) (ase2sprkkr.outputs.readers.arpes.ArpesResult method) (ase2sprkkr.outputs.readers.bsf.BsfOutputReader method) (ase2sprkkr.outputs.readers.bsf.BsfResult method) (ase2sprkkr.outputs.readers.default.DefaultOutputParser method) (ase2sprkkr.outputs.readers.default.DefaultOutputReader method) (ase2sprkkr.outputs.readers.default.DefaultResult method) (ase2sprkkr.outputs.readers.dos.DosOutputReader method) (ase2sprkkr.outputs.readers.dos.DosResult method) (ase2sprkkr.outputs.readers.jxc.JxcOutputParser method) (ase2sprkkr.outputs.readers.jxc.JxcOutputReader method) (ase2sprkkr.outputs.readers.jxc.JxcResult method) (ase2sprkkr.outputs.readers.scf.PlottableValue method) (ase2sprkkr.outputs.readers.scf.RealOrStars method) (ase2sprkkr.outputs.readers.scf.ScfOutputParser method) (ase2sprkkr.outputs.readers.scf.ScfOutputReader method) (ase2sprkkr.outputs.readers.scf.ScfResult method) (ase2sprkkr.outputs.readers.spec.SpecOutputParser method) (ase2sprkkr.outputs.readers.spec.SpecOutputReader method) (ase2sprkkr.outputs.readers.spec.SpecResult method) (ase2sprkkr.outputs.result_options.DataOutputOption method) (ase2sprkkr.outputs.result_options.OutputFileDefinition method) (ase2sprkkr.outputs.result_options.OutputFileOption method) (ase2sprkkr.outputs.result_options.OutputFilesSection method) (ase2sprkkr.outputs.result_options.OutputOption method) (ase2sprkkr.outputs.sprkkr_output_reader.SprKkrOutputParser method) (ase2sprkkr.outputs.task_result.KkrOutputReader method) (ase2sprkkr.outputs.task_result.KkrProcess method) (ase2sprkkr.outputs.task_result.TaskResult method) (ase2sprkkr.physics.lattice_data.LatticeData method) (ase2sprkkr.physics.lattice_data.Pearson method) (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method) (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSectionDefinition method) (ase2sprkkr.potentials.custom_potential_section.CustomSectionToken method) (ase2sprkkr.potentials.custom_potential_section.SectionString method) (ase2sprkkr.potentials.definitions.sections.charge.ChargeSection method) (ase2sprkkr.potentials.definitions.sections.charge.ChargeSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.charge.ChargesSection method) (ase2sprkkr.potentials.definitions.sections.charge_moments.ChargeMomentsSection method) (ase2sprkkr.potentials.definitions.sections.charge_moments.ChargeMomentsSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameter method) (ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameterDefinition method) (ase2sprkkr.potentials.definitions.sections.host_madelung_potential.HostMadelungPotentialSection method) (ase2sprkkr.potentials.definitions.sections.host_madelung_potential.HostMadelungPotentialSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.lattice.LatticeSection method) (ase2sprkkr.potentials.definitions.sections.lattice.LatticeSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.magnetisation_direction.MagnetisationDirectionSection method) (ase2sprkkr.potentials.definitions.sections.magnetisation_direction.MagnetisationDirectionSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSection method) (ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.moments.MomentSection method) (ase2sprkkr.potentials.definitions.sections.moments.MomentsSection method) (ase2sprkkr.potentials.definitions.sections.moments.MomentsSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.occupation.OccupationSection method) (ase2sprkkr.potentials.definitions.sections.occupation.OccupationSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.potential.PotentialSection method) (ase2sprkkr.potentials.definitions.sections.potential.PotentialSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.potential.PotentialsSection method) (ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSection method) (ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSection method) (ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.sites.SitesSection method) (ase2sprkkr.potentials.definitions.sections.sites.SitesSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.types.TypesSection method) (ase2sprkkr.potentials.definitions.sections.types.TypesSectionDefinition method) (ase2sprkkr.potentials.potential_definitions.ASEArraySectionDefinition method) (ase2sprkkr.potentials.potential_definitions.PotentialDefinition method) (ase2sprkkr.potentials.potential_definitions.PotSectionDefinition method) (ase2sprkkr.potentials.potential_definitions.PotValueDefinition method) (ase2sprkkr.potentials.potential_definitions.Separator method) (ase2sprkkr.potentials.potential_sections.ASEArraySection method) (ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method) (ase2sprkkr.potentials.potential_sections.PotentialSection method) (ase2sprkkr.potentials.potential_sections.PotentialSectionTrait method) (ase2sprkkr.potentials.potential_sections.RepeatedPotentialSection method) (ase2sprkkr.potentials.potential_sections.UniqueListSection method) (ase2sprkkr.potentials.potentials.Potential method) (ase2sprkkr.sprkkr.atomic_types.AtomicType method) (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method) (ase2sprkkr.sprkkr.calculator.FilenameTemplator method) (ase2sprkkr.sprkkr.calculator.SPRKKR method) (ase2sprkkr.sprkkr.configuration.ConfigurationFile method) (ase2sprkkr.sprkkr.configuration.ConfigurationFileDefinition method) (ase2sprkkr.sprkkr.configuration.ConfigurationSection method) (ase2sprkkr.sprkkr.configuration.ConfigurationSectionDefinition method) (ase2sprkkr.sprkkr.configuration.ConfigurationSectionTrait method) (ase2sprkkr.sprkkr.configuration.ConfigurationValue method) (ase2sprkkr.sprkkr.configuration.ConfigurationValueDefinition method) (ase2sprkkr.sprkkr.configuration.CustomConfigurationSection method) (ase2sprkkr.sprkkr.configuration.CustomConfigurationValue method) (ase2sprkkr.sprkkr.configuration.RepeatedConfigurationSection method) (ase2sprkkr.sprkkr.io_data.BaseIoData method) (ase2sprkkr.sprkkr.io_data.ReadIoData method) (ase2sprkkr.sprkkr.io_data.WriteIoData method) (ase2sprkkr.sprkkr.moments.Moments method) (ase2sprkkr.sprkkr.occupations.Occupation method) (ase2sprkkr.sprkkr.occupations.SiteOccupation method) (ase2sprkkr.sprkkr.radial.RadialCharge method) (ase2sprkkr.sprkkr.radial.RadialPotential method) (ase2sprkkr.sprkkr.radial.RadialValue method) (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh method) (ase2sprkkr.sprkkr.radial_meshes.FullpotMesh method) (ase2sprkkr.sprkkr.radial_meshes.Mesh method) (ase2sprkkr.sprkkr.reference_systems.ReferenceSystem method) (ase2sprkkr.sprkkr.sites.Site method) (ase2sprkkr.sprkkr.sites.SitePropertyProxy method) (ase2sprkkr.sprkkr.sites.SiteType method) (ase2sprkkr.sprkkr.spacegroup_info.BaseSpacegroupInfo method) (ase2sprkkr.sprkkr.spacegroup_info.RegionSpacegroupInfo method) (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method) (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfoBlock method) (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) (ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType method) (ase2sprkkr.sprkkr.sprkkr_grammar_types.Site method) (ase2sprkkr.sprkkr.structure.AtomData method) (ase2sprkkr.sprkkr.structure.LayerData method) _abc_impl (ase2sprkkr.common.grammar.SkipToRegex attribute) (ase2sprkkr.common.grammar.White attribute) (ase2sprkkr.potentials.custom_potential_section.CustomSectionToken attribute) (ase2sprkkr.sprkkr.calculator.SPRKKR attribute) _add() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) _add_entry() (ase2sprkkr.bindings.nomad.nomad.NomadArchive method) _add_hooks_to_grammar() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) _advance_counter() (ase2sprkkr.sprkkr.calculator.SPRKKR method) _allow_duplicates_of() (ase2sprkkr.common.container_definitions.ContainerDefinition method) _arithmetic_values (ase2sprkkr.output_files.definitions.bsf.BSFOutputFile attribute) _arithmetic_values() (ase2sprkkr.output_files.definitions.spc.ARPESOutputFile method) _array_dtype_condition_always_true() (in module ase2sprkkr.common.grammar_types.arrays) _array_dtype_condition_not_object() (in module ase2sprkkr.common.grammar_types.arrays) _array_dtype_condition_not_object_and_scalar() (in module ase2sprkkr.common.grammar_types.arrays) _as_dict() (ase2sprkkr.common.configuration.Configuration method) (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.options.BaseOption method) (ase2sprkkr.common.options.DummyStub method) (ase2sprkkr.common.options.Option method) (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) _as_list_literal_f64() (in module ase2sprkkr.bindings.xband.spheres_debug) _as_list_literal_i32() (in module ase2sprkkr.bindings.xband.spheres_debug) _asarray (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline attribute) _asdict() (ase2sprkkr.output_files.definitions.jxc.Selector method) _assert_arithmetic() (ase2sprkkr.output_files.definitions.bsf.BSFOutputFile method) (ase2sprkkr.output_files.definitions.spc.ARPESOutputFile method) _build_grammar() (ase2sprkkr.common.grammar_types.arrays.Array method) (ase2sprkkr.common.grammar_types.arrays.Complex method) (ase2sprkkr.common.grammar_types.basic.Keyword method)

_c (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline attribute) _calc_args (ase2sprkkr.common.init_tests.TestCase attribute) _call_function() (in module ase2sprkkr.common.subprocess) _check_arithmetic() (ase2sprkkr.output_files.definitions.Arithmetic method) (ase2sprkkr.output_files.definitions.dos.DOS method) (ase2sprkkr.output_files.output_files.Arithmetic method) _check_array_access() (ase2sprkkr.common.options.Option method) _check_mutation_allowed() (ase2sprkkr.sprkkr.sites.Site method) (ase2sprkkr.sprkkr.sites.SitePropertyProxy method) _check_n_electrons() (ase2sprkkr.sprkkr.atomic_types.AtomicType method) _clear() (ase2sprkkr.sprkkr.radial.RadialPotential method) (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh method) _clear_cache() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method) _clear_computed() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method) _clear_data() (ase2sprkkr.sprkkr.occupations.Occupation method) (ase2sprkkr.sprkkr.sites.Site method) (ase2sprkkr.sprkkr.sites.SiteType method) _clear_symbol_cache() (ase2sprkkr.sprkkr.atomic_types.AtomicType method) _clearing_property() (in module ase2sprkkr.sprkkr.radial_meshes) _collect_inputs() (in module ase2sprkkr.bindings.xband.spheres_debug) _container (ase2sprkkr.common.configuration.Configuration attribute) _copy_args (ase2sprkkr.input_parameters.definitions.sections.TauSection attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute) _copy_excluded_args (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute) (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute) (ase2sprkkr.common.value_definitions.ValueDefinition attribute) _create_dangerous_value() (ase2sprkkr.common.options.Option method) _create_dos() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method) _create_grammar() (ase2sprkkr.common.configuration_definitions.SeparatorDefinition method) (ase2sprkkr.common.configuration_definitions.Stub method) (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition method) (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.generated_configuration_definitions.Length method) (ase2sprkkr.common.value_definitions.ValueDefinition method) _create_mapping() (ase2sprkkr.common.unique_values.UniqueValuesMapping static method) _create_process() (ase2sprkkr.outputs.task_result.KkrOutputReader method) _create_result() (ase2sprkkr.outputs.task_result.KkrOutputReader method) _definition (ase2sprkkr.common.configuration.Configuration attribute) _definition_write_condition_always_true() (in module ase2sprkkr.common.configuration_definitions) _definitions (ase2sprkkr.input_parameters.input_parameters.InputParameters attribute) _depends_on() (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method) (ase2sprkkr.potentials.definitions.sections.magnetisation_direction.MagnetisationDirectionSection method) (ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSection method) (ase2sprkkr.potentials.definitions.sections.sites.SitesSection method) (ase2sprkkr.potentials.potential_sections.ASEArraySection method) (ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method) (ase2sprkkr.potentials.potential_sections.PotentialSectionTrait method) _description (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute) _description_indentation (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute) _dict_from_named_values() (ase2sprkkr.common.container_definitions.ContainerDefinition static method) _dij_components() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile static method) _do_arithmetic() (ase2sprkkr.output_files.definitions.Arithmetic method) (ase2sprkkr.output_files.definitions.dos.DOS method) (ase2sprkkr.output_files.output_files.Arithmetic method) _dtype_condition (ase2sprkkr.common.grammar_types.arrays.Array property) _enriching_classes (ase2sprkkr.common.value_definitions.InheritingValueModifier attribute) _ext_gcd() (in module ase2sprkkr.ase.build) _field_defaults (ase2sprkkr.output_files.definitions.jxc.Selector attribute) _fields (ase2sprkkr.output_files.definitions.jxc.Selector attribute) _find_key() (ase2sprkkr.sprkkr.occupations.Occupation method) _find_member() (ase2sprkkr.common.configuration.Configuration method) _find_members() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.options.BaseOption method) _first_section_has_to_be_first() (ase2sprkkr.common.container_definitions.ContainerDefinition method) _fmt_f64() (in module ase2sprkkr.bindings.xband.spheres_debug) _fmt_i32() (in module ase2sprkkr.bindings.xband.spheres_debug) _fractional_inplane_period() (in module ase2sprkkr.ase.build) _generic_info() (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition method) (ase2sprkkr.common.container_definitions.SectionDefinition method) (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition method) (ase2sprkkr.common.value_definitions.ValueDefinition method) (ase2sprkkr.configuration.Configuration method) (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition method) (ase2sprkkr.potentials.potential_definitions.PotentialDefinition method) _get() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.sprkkr.calculator.FilenameTemplator method) _get_file_content() (ase2sprkkr.outputs.readers.spec.SpecResult method) _get_init_args_for_copy() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.value_definitions.ValueDefinition method) _get_init_args_mapping_for_copy() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) _get_member() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) _get_path() (ase2sprkkr.common.configuration.Configuration method) _get_root_container() (ase2sprkkr.common.configuration.Configuration method) _get_suffix() (in module ase2sprkkr.configuration) _get_target() (ase2sprkkr.sprkkr.sites.SitePropertyProxy method) _getitem() (ase2sprkkr.common.options.Option method) _grammar (ase2sprkkr.common.configuration_definitions.BaseDefinition property) (ase2sprkkr.common.configuration_definitions.ControlDefinition attribute) (ase2sprkkr.common.configuration_definitions.Ignored attribute) (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute) (ase2sprkkr.common.grammar_types.basic.AlwaysQString attribute) (ase2sprkkr.common.grammar_types.basic.BlankSeparator attribute) (ase2sprkkr.common.grammar_types.basic.Bool attribute) (ase2sprkkr.common.grammar_types.basic.Boolean attribute) (ase2sprkkr.common.grammar_types.basic.Char attribute) (ase2sprkkr.common.grammar_types.basic.Date attribute) (ase2sprkkr.common.grammar_types.basic.Flag attribute) (ase2sprkkr.common.grammar_types.basic.IntBool attribute) (ase2sprkkr.common.grammar_types.basic.Integer attribute) (ase2sprkkr.common.grammar_types.basic.KeywordSeparator property) (ase2sprkkr.common.grammar_types.basic.LineString attribute) (ase2sprkkr.common.grammar_types.basic.Real attribute) (ase2sprkkr.common.grammar_types.basic.Separator property) (ase2sprkkr.common.grammar_types.basic.String attribute) (ase2sprkkr.common.grammar_types.basic.Unsigned attribute) (ase2sprkkr.common.grammar_types.data.Prefixed property) (ase2sprkkr.common.grammar_types.data.RestOfTheFile attribute) (ase2sprkkr.common.value_definitions.ValueDefinition property) (ase2sprkkr.outputs.readers.scf.RealOrStars attribute) (ase2sprkkr.potentials.custom_potential_section.SectionString attribute) _grammar() (ase2sprkkr.common.configuration_definitions.Gather method) (ase2sprkkr.common.grammar_types.arrays.Sequence method) (ase2sprkkr.common.grammar_types.arrays.Table method) (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits method) (ase2sprkkr.common.grammar_types.data.NumpyArray method) (ase2sprkkr.common.grammar_types.data.RawData method) _grammar_name() (ase2sprkkr.common.grammar_types.arrays.Complex method) (ase2sprkkr.common.grammar_types.basic.BlankSeparator method) (ase2sprkkr.common.grammar_types.basic.KeywordSeparator method) (ase2sprkkr.common.grammar_types.basic.Separator method) _grammar_of_name() (ase2sprkkr.common.configuration_definitions.RealItemDefinition method) _grammar_of_value() (ase2sprkkr.common.value_definitions.ValueDefinition method) _grammar_of_values() (ase2sprkkr.common.container_definitions.ContainerDefinition method) _grammar_units() (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits method) _has_data() (ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method) _hooked_grammar() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) _if_defined_helper() (in module ase2sprkkr.common.configuration_definitions) _info (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute) _init() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) _init_members_from_the_definition() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) _it_selector_regex (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile attribute) _items (ase2sprkkr.common.grammar_types.basic.Boolean attribute) _just_one_type() (ase2sprkkr.sprkkr.sites.SiteType method) _jxc_mode_warning_condition() (in module ase2sprkkr.input_parameters.definitions.jxc) _jxc_nonmag_warning_condition() (in module ase2sprkkr.input_parameters.definitions.jxc) _keyword_transform_identity() (in module ase2sprkkr.common.grammar_types.basic) _keyword_transform_lower() (in module ase2sprkkr.common.grammar_types.basic) _keyword_transform_upper() (in module ase2sprkkr.common.grammar_types.basic) _kill() (ase2sprkkr.common.process_output_reader.ProcessOutputParser method) _make() (ase2sprkkr.output_files.definitions.jxc.Selector class method) _match_task_regex (ase2sprkkr.outputs.task_result.TaskResult attribute) _mendeleev_module (ase2sprkkr.sprkkr.atomic_types.AtomicType attribute) _minimal_surface_layers() (in module ase2sprkkr.ase.build) _n_lines_grammar() (ase2sprkkr.common.grammar_types.data.RawData method) _nktab_value() (in module ase2sprkkr.input_parameters.definitions.sections) _NO_DEFAULT (ase2sprkkr.common.generated_configuration_definitions.Length attribute) _normalize() (ase2sprkkr.sprkkr.occupations.Occupation method) _numpy_type (ase2sprkkr.common.grammar_types.arrays.Table property) _occupation (ase2sprkkr.sprkkr.occupations.Occupation attribute) _open_file() (ase2sprkkr.sprkkr.calculator.SPRKKR method) _pack_value() (ase2sprkkr.common.options.Option method) _pad4() (in module ase2sprkkr.bindings.xband.spheres_debug) _parse_complex_tokens() (ase2sprkkr.common.grammar_types.arrays.Complex method) _parse_keyword_token() (ase2sprkkr.common.grammar_types.basic.Keyword method) _parse_lattice_info() (ase2sprkkr.outputs.readers.spec.SpecResult method) _parse_potential_barrier() (ase2sprkkr.outputs.readers.spec.SpecResult method) _parse_spectral_data() (ase2sprkkr.outputs.readers.spec.SpecResult method) _post_set() (ase2sprkkr.common.options.Option method) _potential_header_default_value() (in module ase2sprkkr.potentials.definitions.potential) _potential_system_default_value() (in module ase2sprkkr.potentials.definitions.potential) _print_output (ase2sprkkr.common.init_tests.TestCase attribute) _promote_if_other() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) _replace() (ase2sprkkr.output_files.definitions.jxc.Selector method) _resolve_spin() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile static method) _resource() (ase2sprkkr.bindings.nomad.nomad.NomadEntry method) _rev_grammar (ase2sprkkr.common.grammar_types.basic.IntBool attribute) _run() (ase2sprkkr.common.process_output_reader.ProcessOutputParser method) _save_to_file() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.configuration_definitions.Gather method) (ase2sprkkr.common.configuration_definitions.Ignored method) (ase2sprkkr.common.configuration_definitions.SeparatorDefinition method) (ase2sprkkr.common.configuration_definitions.Stub method) (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.options.BaseOption method) (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) (ase2sprkkr.common.value_definitions.ValueDefinition method) _sections() (in module ase2sprkkr.potentials.definitions.sections) _sections_charge_fullpot_condition() (in module ase2sprkkr.potentials.definitions.sections.charge) _sections_charge_fullpot_write_condition() (in module ase2sprkkr.potentials.definitions.sections.charge) _sections_energy_emax_default_value() (in module ase2sprkkr.input_parameters.definitions.sections) _sections_energy_emax_from_emin_default_value() (in module ase2sprkkr.input_parameters.definitions.sections) _sections_energy_emax_is_optional() (in module ase2sprkkr.input_parameters.definitions.sections) _sections_energy_emaxev_from_eminev_default_value() (in module ase2sprkkr.input_parameters.definitions.sections) _sections_energy_emin_default_value() (in module ase2sprkkr.input_parameters.definitions.sections) _sections_energy_emin_is_optional() (in module ase2sprkkr.input_parameters.definitions.sections) _sections_lattice_atoms_pbc_error() (in module ase2sprkkr.potentials.definitions.sections.lattice) _sections_lattice_central_symmetry_error() (in module ase2sprkkr.potentials.definitions.sections.lattice) _sections_lattice_left_symmetry_error() (in module ase2sprkkr.potentials.definitions.sections.lattice) _sections_lattice_right_symmetry_error() (in module ase2sprkkr.potentials.definitions.sections.lattice) _sections_lattice_value_is_none() (in module ase2sprkkr.potentials.definitions.sections.lattice) _sections_lattice_value_is_not_none() (in module ase2sprkkr.potentials.definitions.sections.lattice) _sections_magnetisation_direction_data_it_free_header() (in module ase2sprkkr.potentials.definitions.sections.magnetisation_direction) _sections_potential_fullpot_condition() (in module ase2sprkkr.potentials.definitions.sections.potential) _sections_potential_fullpot_write_condition() (in module ase2sprkkr.potentials.definitions.sections.potential) _sections_sites_basscale_after_convert() (in module ase2sprkkr.potentials.definitions.sections.sites) _sections_sites_basscale_condition() (in module ase2sprkkr.potentials.definitions.sections.sites) _sections_tau_bzint_default_value() (in module ase2sprkkr.input_parameters.definitions.sections) _sections_tau_bzint_weyl_write_condition() (in module ase2sprkkr.input_parameters.definitions.sections) _sections_xc_enrich() (in module ase2sprkkr.input_parameters.definitions.sections) _sections_xc_jacobs_ladder() (in module ase2sprkkr.input_parameters.definitions.sections) _sections_xc_libxc_name() (in module ase2sprkkr.input_parameters.definitions.sections) _set() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.options.Option method) (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) _set_convert_action() (ase2sprkkr.common.grammar_types.arrays.Array method) _set_from_atoms (ase2sprkkr.sprkkr.configuration.ConfigurationValueDefinition property) _set_from_atoms() (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method) (ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameter method) (ase2sprkkr.potentials.definitions.sections.lattice.LatticeSection method) (ase2sprkkr.potentials.definitions.sections.magnetisation_direction.MagnetisationDirectionSection method) (ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSection method) (ase2sprkkr.potentials.definitions.sections.occupation.OccupationSection method) (ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSection method) (ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSection method) (ase2sprkkr.potentials.definitions.sections.sites.SitesSection method) (ase2sprkkr.potentials.potential_sections.ASEArraySection method) (ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method) (ase2sprkkr.potentials.potential_sections.PotentialSectionTrait method) (ase2sprkkr.potentials.potential_sections.UniqueListSection method) (ase2sprkkr.sprkkr.configuration.ConfigurationSectionTrait method) (ase2sprkkr.sprkkr.configuration.ConfigurationValue method) (ase2sprkkr.sprkkr.configuration.CustomConfigurationValue method) _set_item() (ase2sprkkr.common.options.Option method) _spin_moments() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) _string() (ase2sprkkr.common.grammar_types.arrays.Array method) (ase2sprkkr.common.grammar_types.arrays.Complex method) (ase2sprkkr.common.grammar_types.arrays.Sequence method) (ase2sprkkr.common.grammar_types.arrays.Table method) (ase2sprkkr.common.grammar_types.basic.AlwaysQString method) (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits method) (ase2sprkkr.common.grammar_types.basic.BlankSeparator method) (ase2sprkkr.common.grammar_types.basic.Bool method) (ase2sprkkr.common.grammar_types.basic.Boolean method) (ase2sprkkr.common.grammar_types.basic.Date method) (ase2sprkkr.common.grammar_types.basic.IntBool method) (ase2sprkkr.common.grammar_types.basic.Keyword method) (ase2sprkkr.common.grammar_types.basic.KeywordSeparator method) (ase2sprkkr.common.grammar_types.basic.QString method) (ase2sprkkr.common.grammar_types.basic.Separator method) (ase2sprkkr.common.grammar_types.data.NumpyArray method) (ase2sprkkr.common.grammar_types.data.Prefixed method) (ase2sprkkr.common.grammar_types.data.RawData method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) _surface_basis() (in module ase2sprkkr.ase.build) _torque_mode_warning_condition() (in module ase2sprkkr.input_parameters.definitions.torque) _torque_nonmag_warning_condition() (in module ase2sprkkr.input_parameters.definitions.torque) _tuple_with_my_name() (ase2sprkkr.common.configuration_definitions.RealItemDefinition method) (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition method) _unpack_value() (ase2sprkkr.common.options.Option method) _update_atoms() (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method) (ase2sprkkr.potentials.definitions.sections.lattice.LatticeSection method) (ase2sprkkr.potentials.definitions.sections.magnetisation_direction.MagnetisationDirectionSection method) (ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSection method) (ase2sprkkr.potentials.definitions.sections.occupation.OccupationSection method) (ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSection method) (ase2sprkkr.potentials.definitions.sections.sites.SitesSection method) (ase2sprkkr.potentials.potential_sections.ASEArraySection method) (ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method) (ase2sprkkr.potentials.potential_sections.PotentialSectionTrait method) (ase2sprkkr.potentials.potential_sections.UniqueListSection method) (ase2sprkkr.sprkkr.occupations.Occupation method) _validate() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.grammar_types.arrays.Array method) (ase2sprkkr.common.grammar_types.arrays.Complex method) (ase2sprkkr.common.grammar_types.arrays.Sequence method) (ase2sprkkr.common.grammar_types.arrays.Table method) (ase2sprkkr.common.grammar_types.basic.AlwaysQString method) (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits method) (ase2sprkkr.common.grammar_types.basic.BaseString method) (ase2sprkkr.common.grammar_types.basic.BasicSeparator method) (ase2sprkkr.common.grammar_types.basic.Char method) (ase2sprkkr.common.grammar_types.basic.FixedPointNumber method) (ase2sprkkr.common.grammar_types.basic.Flag method) (ase2sprkkr.common.grammar_types.basic.Keyword method) (ase2sprkkr.common.grammar_types.basic.Number method) (ase2sprkkr.common.grammar_types.basic.ObjectNumber method) (ase2sprkkr.common.grammar_types.basic.Unsigned method) (ase2sprkkr.common.grammar_types.data.NumpyArray method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) (ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType method) (ase2sprkkr.common.options.Dummy method) (ase2sprkkr.common.options.Option method) (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) _validate_bc() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline static method) _validate_section() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) _value_class (ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSection attribute) (ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSection attribute) (ase2sprkkr.potentials.definitions.sections.types.TypesSection attribute) (ase2sprkkr.potentials.potential_sections.UniqueListSection attribute) _value_name (ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSection attribute) (ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSection attribute) (ase2sprkkr.potentials.definitions.sections.types.TypesSection attribute) (ase2sprkkr.potentials.potential_sections.UniqueListSection attribute) _value_or_default() (ase2sprkkr.common.options.Option method) _valueError() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) _values() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) _written_value() (ase2sprkkr.common.options.Option method) _x (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline attribute)

A

absorbing_element (ase2sprkkr.output_files.definitions.rat.RATOutputFile property) accept_value() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.container_definitions.SectionDefinition method) actions() (ase2sprkkr.outputs.result_options.DataOutputOption method) (ase2sprkkr.outputs.result_options.OutputFileOption method) (ase2sprkkr.outputs.result_options.OutputOption method) add() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.parsing_results.ArrayKey method) (ase2sprkkr.common.parsing_results.DictKey method) (ase2sprkkr.common.parsing_results.IgnoredKey method) (ase2sprkkr.common.parsing_results.RepeatedKey method) (ase2sprkkr.common.parsing_results.ValidateKey method) (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) (ase2sprkkr.sprkkr.occupations.Occupation method) (ase2sprkkr.sprkkr.occupations.SiteOccupation method) add_called_class_as_argument() (in module ase2sprkkr.common.decorators) add_condition_ex() (in module ase2sprkkr.common.grammar) add_debug_hook() (in module ase2sprkkr.common.debug) add_empty_spheres() (in module ase2sprkkr.bindings.empty_spheres) add_entry() (ase2sprkkr.bindings.nomad.nomad.NomadArchive method) add_file() (ase2sprkkr.outputs.result_options.OutputFilesSection method) add_grammar() (ase2sprkkr.common.grammar_types.arrays.SpecialColumn method) add_grammar_hook() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) add_header_grammar() (ase2sprkkr.common.grammar_types.arrays.SpecialColumn method) add_hook() (ase2sprkkr.common.options.Option method) add_ignored() (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition method) (ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition method) add_output_file() (ase2sprkkr.gui.shell.Shell method) add_parse_action_ex() (in module ase2sprkkr.common.grammar) add_region() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) add_symlink() (ase2sprkkr.bindings.nomad.nomad.NomadArchive method) add_to_signature() (in module ase2sprkkr.common.decorators) added_to_container() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.configuration_definitions.Switch method) (ase2sprkkr.common.grammar_types.data.RawData method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) (ase2sprkkr.common.value_definitions.ValueDefinition method) additional_data_description() (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.value_definitions.ValueDefinition method) additional_description() (ase2sprkkr.common.grammar_types.basic.Keyword method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) after_format (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute) alat_bohr (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) all_member_names() (ase2sprkkr.common.container_definitions.ContainerDefinition method) all_names (ase2sprkkr.common.configuration_definitions.BaseDefinition property) (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute) all_names_in_grammar() (ase2sprkkr.common.configuration_definitions.RealItemDefinition method) (ase2sprkkr.common.configuration_definitions.VirtualDefinition method) all_values() (ase2sprkkr.common.configuration_definitions.Switch method) allow_duplication() (ase2sprkkr.common.configuration_definitions.RealItemDefinition method) (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.value_definitions.ValueDefinition method) allowed() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) allowed_types (ase2sprkkr.common.grammar_types.arrays.Complex attribute) (ase2sprkkr.common.grammar_types.basic.AlwaysQString attribute) (ase2sprkkr.common.grammar_types.basic.BaseBool attribute) (ase2sprkkr.common.grammar_types.basic.BaseString attribute) (ase2sprkkr.common.grammar_types.basic.Char attribute) (ase2sprkkr.common.grammar_types.basic.Date attribute) (ase2sprkkr.common.grammar_types.basic.FixedPointNumber attribute) (ase2sprkkr.common.grammar_types.basic.Integer attribute) (ase2sprkkr.common.grammar_types.basic.Number attribute) (ase2sprkkr.common.grammar_types.basic.Real attribute) (ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType attribute) (ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType attribute) (ase2sprkkr.sprkkr.sprkkr_grammar_types.Site attribute) (in module ase2sprkkr.common.alternative_types) almost_equal_precision() (ase2sprkkr.common.init_tests.TestCase class method) AlwaysQString (class in ase2sprkkr.common.grammar_types.basic) antiderivative() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline method) ap_number_from_spacegroup() (in module ase2sprkkr.physics.lattice_data) aperiodic_times() (in module ase2sprkkr.ase.build) append_id_to_filename() (in module ase2sprkkr.common.tools) apply_format() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) apply_on_atoms() (ase2sprkkr.sprkkr.io_data.ReadIoData method) are_equivalent() (ase2sprkkr.common.unique_values.UniqueValuesMapping static method) are_sites_inited() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method) (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) Arithmetic (class in ase2sprkkr.output_files.definitions) (class in ase2sprkkr.output_files.output_files) arpes (ase2sprkkr.outputs.readers.arpes.ArpesResult property) ARPESDefinition (class in ase2sprkkr.output_files.definitions.spc) ARPESOutputFile (class in ase2sprkkr.output_files.definitions.spc) ArpesOutputReader (class in ase2sprkkr.outputs.readers.arpes) ArpesResult (class in ase2sprkkr.outputs.readers.arpes) arr_testfce() (in module ase2sprkkr.common.init_tests) ARRAY (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute) (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Type attribute) Array (class in ase2sprkkr.common.grammar_types.arrays) array_access (ase2sprkkr.common.grammar_types.arrays.Array attribute) (ase2sprkkr.common.grammar_types.arrays.Table attribute) (ase2sprkkr.common.grammar_types.data.NumpyArray attribute) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute) array_name (ase2sprkkr.potentials.definitions.sections.charge_moments.ChargeMomentsSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.host_madelung_potential.HostMadelungPotentialSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.magnetisation_direction.MagnetisationDirectionSectionDefinition attribute) ArrayKey (class in ase2sprkkr.common.parsing_results) ArrayKey.ResultClass (class in ase2sprkkr.common.parsing_results) arrays (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property) Arrow3D (class in ase2sprkkr.gui.k_path) as_array() (ase2sprkkr.output_files.definitions.UnknownDataValue method) (ase2sprkkr.output_files.output_files.UnknownDataValue method) as_dict (ase2sprkkr.sprkkr.occupations.Occupation property) (ase2sprkkr.sprkkr.occupations.SiteOccupation property) as_dict() (ase2sprkkr.common.configuration.Configuration method) as_dict_getter() (ase2sprkkr.common.configuration.Configuration static method) as_integer() (in module ase2sprkkr.common.misc) as_tuple() (ase2sprkkr.sprkkr.moments.Moments method) ase2sprkkr module ase2sprkkr.ase module ase2sprkkr.ase.build module ase2sprkkr.ase.io module ase2sprkkr.ase.pbc module ase2sprkkr.ase.register module ase2sprkkr.ase.symbols module ase2sprkkr.ase.visualise module ase2sprkkr.bindings module ase2sprkkr.bindings.empty_spheres module ase2sprkkr.bindings.es_finder module ase2sprkkr.bindings.nomad module ase2sprkkr.bindings.nomad.nomad module ase2sprkkr.bindings.nomad.nomad_api module ase2sprkkr.bindings.spglib module ase2sprkkr.bindings.uppasd module ase2sprkkr.bindings.xband module ase2sprkkr.bindings.xband.spheres module ase2sprkkr.bindings.xband.spheres_debug module ase2sprkkr.bindings.xband.symmetry module ase2sprkkr.common module ase2sprkkr.common.alternative_types module ase2sprkkr.common.backward_compatibility module ase2sprkkr.common.configuration module ase2sprkkr.common.configuration_containers module ase2sprkkr.common.configuration_definitions module ase2sprkkr.common.container_definitions module ase2sprkkr.common.debug module ase2sprkkr.common.decorators module ase2sprkkr.common.doc module ase2sprkkr.common.file_utils module ase2sprkkr.common.formats module ase2sprkkr.common.generated_configuration_definitions module ase2sprkkr.common.grammar module ase2sprkkr.common.grammar_types module ase2sprkkr.common.grammar_types.arrays module ase2sprkkr.common.grammar_types.basic module ase2sprkkr.common.grammar_types.data module ase2sprkkr.common.grammar_types.grammar_type module ase2sprkkr.common.grammar_types.mixed module ase2sprkkr.common.grammar_types.warnings module ase2sprkkr.common.init_tests module ase2sprkkr.common.lazy_string module ase2sprkkr.common.misc module ase2sprkkr.common.no_output module ase2sprkkr.common.options module ase2sprkkr.common.parsing_results module ase2sprkkr.common.process_output_reader module ase2sprkkr.common.repeated_configuration_containers module ase2sprkkr.common.section_adaptors module ase2sprkkr.common.subprocess module ase2sprkkr.common.tools module ase2sprkkr.common.unique_values module ase2sprkkr.common.value_definitions module ase2sprkkr.common.warnings module ase2sprkkr.common.yaml module ase2sprkkr.configuration module ase2sprkkr.examples module ase2sprkkr.examples.A01_Fe_scf_simple module ase2sprkkr.examples.A01_Fe_scf_simple.Fe module ase2sprkkr.examples.A02_Fe_scf_input_modifications module ase2sprkkr.examples.A02_Fe_scf_input_modifications.Fe module ase2sprkkr.examples.A03_Fe_dos module ase2sprkkr.examples.A03_Fe_dos.Fe module ase2sprkkr.examples.A04_CPA_Example module ase2sprkkr.examples.A04_CPA_Example.Ni_doped_STO module ase2sprkkr.examples.A05_Al_EOS module ase2sprkkr.examples.A05_Al_EOS.Al module ase2sprkkr.examples.A06_Cu_MSSPEC module ase2sprkkr.examples.A06_Cu_MSSPEC.Cu module ase2sprkkr.examples.A07_SrTiO3_MSSPEC module ase2sprkkr.examples.A07_SrTiO3_MSSPEC.STO module ase2sprkkr.examples.A08_ARPES_and_plotting module ase2sprkkr.examples.A08_ARPES_and_plotting.arpes module ase2sprkkr.examples.A09_EmptySpheres module ase2sprkkr.examples.A09_EmptySpheres.empty_spheres module ase2sprkkr.examples.A10_DLM module ase2sprkkr.examples.A10_DLM.bcc_Fe_dlm module ase2sprkkr.examples.A11_Torque module ase2sprkkr.examples.A11_Torque.test_torque module ase2sprkkr.examples.A12_JXC module ase2sprkkr.examples.A12_JXC.jxc module

ase2sprkkr.examples.A13_XAS module ase2sprkkr.examples.A13_XAS.xas module ase2sprkkr.examples.A14_Semiinfinite module ase2sprkkr.examples.A14_Semiinfinite.au111_bsf module ase2sprkkr.examples.A15_Ni2FeGa_CPA_scan module ase2sprkkr.examples.A15_Ni2FeGa_CPA_scan.cpa_scan module ase2sprkkr.examples.A16_GPAW_to_SPRKKR_ARPES module ase2sprkkr.examples.A16_GPAW_to_SPRKKR_ARPES.gpaw_to_arpes module ase2sprkkr.examples.A17_Au_ARPES module ase2sprkkr.examples.A17_Au_ARPES.au_arpes module ase2sprkkr.examples.A18_Ni2FeGa_JXC module ase2sprkkr.examples.A18_Ni2FeGa_JXC.ni2fega_jxc module ase2sprkkr.gui module ase2sprkkr.gui.examples module ase2sprkkr.gui.k_path module ase2sprkkr.gui.plot module ase2sprkkr.gui.shell module ase2sprkkr.input_parameters module ase2sprkkr.input_parameters.definitions module ase2sprkkr.input_parameters.definitions.arpes module ase2sprkkr.input_parameters.definitions.bsfek module ase2sprkkr.input_parameters.definitions.bsfkk module ase2sprkkr.input_parameters.definitions.dos module ase2sprkkr.input_parameters.definitions.gilbert module ase2sprkkr.input_parameters.definitions.jxc module ase2sprkkr.input_parameters.definitions.marpes module ase2sprkkr.input_parameters.definitions.phagen module ase2sprkkr.input_parameters.definitions.scf module ase2sprkkr.input_parameters.definitions.sections module ase2sprkkr.input_parameters.definitions.torque module ase2sprkkr.input_parameters.definitions.xas module ase2sprkkr.input_parameters.input_parameters module ase2sprkkr.input_parameters.input_parameters_definitions module ase2sprkkr.output_files module ase2sprkkr.output_files.definitions module ase2sprkkr.output_files.definitions.bsf module ase2sprkkr.output_files.definitions.dos module ase2sprkkr.output_files.definitions.jxc module ase2sprkkr.output_files.definitions.rat module ase2sprkkr.output_files.definitions.spc module ase2sprkkr.output_files.output_files module ase2sprkkr.output_files.output_files_definitions module ase2sprkkr.outputs module ase2sprkkr.outputs.output_definitions module ase2sprkkr.outputs.readers module ase2sprkkr.outputs.readers.arpes module ase2sprkkr.outputs.readers.bsf module ase2sprkkr.outputs.readers.default module ase2sprkkr.outputs.readers.dos module ase2sprkkr.outputs.readers.jxc module ase2sprkkr.outputs.readers.scf module ase2sprkkr.outputs.readers.spec module ase2sprkkr.outputs.result_options module ase2sprkkr.outputs.sprkkr_output_reader module ase2sprkkr.outputs.task_result module ase2sprkkr.physics module ase2sprkkr.physics.atomic_data module ase2sprkkr.physics.broadening module ase2sprkkr.physics.core_hole_width module ase2sprkkr.physics.lattice_data module ase2sprkkr.physics.winger_seitz_radii module ase2sprkkr.potentials module ase2sprkkr.potentials.custom_potential_section module ase2sprkkr.potentials.definitions module ase2sprkkr.potentials.definitions.potential module ase2sprkkr.potentials.definitions.sections module ase2sprkkr.potentials.definitions.sections.charge module ase2sprkkr.potentials.definitions.sections.charge_moments module ase2sprkkr.potentials.definitions.sections.global_system_parameter module ase2sprkkr.potentials.definitions.sections.host_madelung_potential module ase2sprkkr.potentials.definitions.sections.lattice module ase2sprkkr.potentials.definitions.sections.magnetisation_direction module ase2sprkkr.potentials.definitions.sections.mesh_information module ase2sprkkr.potentials.definitions.sections.moments module ase2sprkkr.potentials.definitions.sections.occupation module ase2sprkkr.potentials.definitions.sections.potential module ase2sprkkr.potentials.definitions.sections.reference_system module ase2sprkkr.potentials.definitions.sections.scf_info module ase2sprkkr.potentials.definitions.sections.sites module ase2sprkkr.potentials.definitions.sections.types module ase2sprkkr.potentials.potential_definitions module ase2sprkkr.potentials.potential_sections module ase2sprkkr.potentials.potentials module ase2sprkkr.sprkkr module ase2sprkkr.sprkkr.atomic_types module ase2sprkkr.sprkkr.atoms_region module ase2sprkkr.sprkkr.build module ase2sprkkr.sprkkr.calculator module ase2sprkkr.sprkkr.configuration module ase2sprkkr.sprkkr.io_data module ase2sprkkr.sprkkr.moments module ase2sprkkr.sprkkr.occupations module ase2sprkkr.sprkkr.radial module ase2sprkkr.sprkkr.radial_meshes module ase2sprkkr.sprkkr.reference_systems module ase2sprkkr.sprkkr.sites module ase2sprkkr.sprkkr.spacegroup_info module ase2sprkkr.sprkkr.sprkkr_atoms module ase2sprkkr.sprkkr.sprkkr_grammar_types module ase2sprkkr.sprkkr.structure module ase2sprkkr.sprkkr.sysfile module ase2sprkkr.tools module ase2sprkkr.tools.ase2sprkkr module ase2sprkkr.tools.commands module ase2sprkkr.tools.commands.config module ase2sprkkr.tools.commands.example module ase2sprkkr.tools.commands.info module ase2sprkkr.tools.commands.k_path module ase2sprkkr.tools.commands.nomad module ase2sprkkr.tools.commands.plot module ase2sprkkr.tools.commands.run module ase2sprkkr.tools.commands.shell module ase2sprkkr.tools.commands.show_structure module ase2sprkkr.tools.commands.test module ase2sprkkr.tools.commands.uppasd module ase2sprkkr.tools.shared module ase2sprkkr.version module ASEArraySection (class in ase2sprkkr.potentials.potential_sections) ASEArraySectionDefinition (class in ase2sprkkr.potentials.potential_definitions) assert_almost_equals() (in module ase2sprkkr.common.init_tests) assert_equals() (in module ase2sprkkr.common.init_tests) assertAlmostEqual() (ase2sprkkr.common.init_tests.TestCase method) assertAsyncEqual() (ase2sprkkr.common.init_tests.TestCase method) assertAsyncRaises() (ase2sprkkr.common.init_tests.TestCase method) assertDictEqual() (in module ase2sprkkr.common.init_tests) assertEqual() (ase2sprkkr.common.init_tests.TestCase method) assertFalse() (ase2sprkkr.common.init_tests.TestCase method) assertIsNone() (ase2sprkkr.common.init_tests.TestCase method) assertListEqual() (in module ase2sprkkr.common.init_tests) assertNotEqual() (ase2sprkkr.common.init_tests.TestCase method) assertRaises() (ase2sprkkr.common.init_tests.TestCase method) assertTrue() (ase2sprkkr.common.init_tests.TestCase method) AsyncioFileReader (class in ase2sprkkr.common.process_output_reader) AtomData (class in ase2sprkkr.sprkkr.structure) atomic_number (ase2sprkkr.sprkkr.atomic_types.AtomicType property) atomic_numbers (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) atomic_type (ase2sprkkr.sprkkr.sites.Site property) (ase2sprkkr.sprkkr.sites.SiteType property) atomic_type() (ase2sprkkr.sprkkr.occupations.Occupation method) atomic_types (ase2sprkkr.sprkkr.sites.Site property) (ase2sprkkr.sprkkr.sites.SiteType property) atomic_types() (ase2sprkkr.sprkkr.occupations.Occupation method) AtomicType (class in ase2sprkkr.sprkkr.atomic_types) (class in ase2sprkkr.sprkkr.sprkkr_grammar_types) AtomicTypePotentialSection (class in ase2sprkkr.potentials.potential_sections) atoms (ase2sprkkr.output_files.output_files.OutputFile property) (ase2sprkkr.outputs.task_result.TaskResult property) (ase2sprkkr.potentials.potentials.Potential property) (ase2sprkkr.sprkkr.calculator.SPRKKR property) (ase2sprkkr.sprkkr.sites.Site property) AtomsRegion (class in ase2sprkkr.sprkkr.atoms_region) authenticate() (in module ase2sprkkr.tools.commands.nomad) auto_range() (in module ase2sprkkr.gui.plot) axis (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline attribute), [1]

B

BaseBool (class in ase2sprkkr.common.grammar_types.basic) BaseConfigurationContainer (class in ase2sprkkr.common.configuration_containers) BaseDefinition (class in ase2sprkkr.common.configuration_definitions) BaseDefinition.Repeated (class in ase2sprkkr.common.configuration_definitions) BaseDefinition.Repeated.Numbering (class in ase2sprkkr.common.configuration_definitions) BaseDefinition.Repeated.Type (class in ase2sprkkr.common.configuration_definitions) BaseGeneratedValueDefinition (class in ase2sprkkr.common.generated_configuration_definitions) BaseIoData (class in ase2sprkkr.sprkkr.io_data) BaseOption (class in ase2sprkkr.common.options) BaseRealWithUnits (class in ase2sprkkr.common.grammar_types.basic) BaseSection (class in ase2sprkkr.common.configuration_containers) BaseSpacegroupInfo (class in ase2sprkkr.sprkkr.spacegroup_info) BaseString (class in ase2sprkkr.common.grammar_types.basic) BasicSeparator (class in ase2sprkkr.common.grammar_types.basic) basis_vectors (ase2sprkkr.outputs.readers.spec.SpecResult property) BlankSeparator (class in ase2sprkkr.common.grammar_types.basic) (class in ase2sprkkr.output_files.output_files_definitions) block_updating() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method)

body_of_main() (ase2sprkkr.gui.examples.Example method) Bool (class in ase2sprkkr.common.grammar_types.basic) Boolean (class in ase2sprkkr.common.grammar_types.basic) boolean (in module ase2sprkkr.common.grammar_types.basic) bravais_number (ase2sprkkr.physics.lattice_data.LatticeData property) break_symmetry() (ase2sprkkr.sprkkr.sites.Site method) (ase2sprkkr.sprkkr.sites.SiteType method) breaks_sites_symmetry() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) brillouin_zone() (in module ase2sprkkr.gui.k_path) broadener() (ase2sprkkr.output_files.definitions.rat.RATOutputFile method) bsf (ase2sprkkr.outputs.readers.bsf.BsfResult property) bsf_filename (ase2sprkkr.outputs.readers.bsf.BsfResult property) BSFDefinition (class in ase2sprkkr.output_files.definitions.bsf) BSFOutputFile (class in ase2sprkkr.output_files.definitions.bsf) BsfOutputReader (class in ase2sprkkr.outputs.readers.bsf) BsfResult (class in ase2sprkkr.outputs.readers.bsf) bt (ase2sprkkr.sprkkr.radial.RadialPotential property) by_number() (ase2sprkkr.gui.examples.Example static method)

C

c (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline attribute) cached_class_property (class in ase2sprkkr.common.decorators) cached_property (class in ase2sprkkr.common.decorators) calc_args() (ase2sprkkr.common.init_tests.TestCase class method) calculate() (ase2sprkkr.input_parameters.input_parameters.InputParameters method) (ase2sprkkr.sprkkr.calculator.SPRKKR method) calculator (ase2sprkkr.outputs.readers.scf.ScfResult property) calculator() (in module ase2sprkkr.ase.register) can_be_plotted() (ase2sprkkr.output_files.output_files.OutputFile class method) can_be_repeated (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute) (ase2sprkkr.common.value_definitions.ValueDefinition property) cartesian (ase2sprkkr.output_files.definitions.jxc.Coordinates attribute) cell (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property) cell_scaled (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) change_default_kwargs() (in module ase2sprkkr.gui.plot) change_task() (ase2sprkkr.input_parameters.input_parameters.InputParameters method) (ase2sprkkr.sprkkr.calculator.SPRKKR method) change_working_dir() (ase2sprkkr.gui.shell.Shell method) Char (class in ase2sprkkr.common.grammar_types.basic) charge (ase2sprkkr.sprkkr.atomic_types.AtomicType property) (ase2sprkkr.sprkkr.sites.Site property) (ase2sprkkr.sprkkr.sites.SiteType property) ChargeMomentsSection (class in ase2sprkkr.potentials.definitions.sections.charge_moments) ChargeMomentsSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.charge_moments) ChargeSection (class in ase2sprkkr.potentials.definitions.sections.charge) ChargeSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.charge) ChargesSection (class in ase2sprkkr.potentials.definitions.sections.charge) chdir() (ase2sprkkr.common.file_utils.Directory method) (in module ase2sprkkr.gui.shell) check() (ase2sprkkr.sprkkr.occupations.Occupation method) check_array_access() (ase2sprkkr.common.value_definitions.ValueDefinition method) check_for_errors() (ase2sprkkr.common.configuration.Configuration method) check_spacegroup_kinds() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method) check_symmetry() (in module ase2sprkkr.ase.pbc) check_upload_status() (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method) child_class (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute) (ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute) class_for_task() (ase2sprkkr.outputs.task_result.KkrOutputReader static method) class_property (class in ase2sprkkr.common.decorators) clean() (ase2sprkkr.sprkkr.occupations.Occupation method) (ase2sprkkr.sprkkr.occupations.SiteOccupation method) clear() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.options.BaseOption method) (ase2sprkkr.common.options.Option method) (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) clear_result() (ase2sprkkr.common.options.Option method) close() (ase2sprkkr.common.process_output_reader.AsyncioFileReader method) colormesh() (in module ase2sprkkr.gui.plot) combine_colormaps() (in module ase2sprkkr.gui.plot) combined_colormap() (in module ase2sprkkr.gui.plot) CommandlineShell (class in ase2sprkkr.gui.shell) CommonOutputFile (class in ase2sprkkr.output_files.definitions) (class in ase2sprkkr.output_files.output_files) compare_numpy_values() (in module ase2sprkkr.common.grammar_types.grammar_type) complete() (ase2sprkkr.outputs.task_result.TaskResult method) Complex (class in ase2sprkkr.common.grammar_types.arrays) complex_number (in module ase2sprkkr.common.grammar_types.arrays) compute_data() (ase2sprkkr.output_files.definitions.rat.RATOutputFile method) compute_sites_symmetry() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) compute_wlortab() (in module ase2sprkkr.physics.broadening) condition_name (ase2sprkkr.common.configuration_definitions.Switch property) config_property() (in module ase2sprkkr.common.misc) ConfigFileDefinition (class in ase2sprkkr.configuration) Configuration (class in ase2sprkkr.common.configuration) (class in ase2sprkkr.configuration) configuration_type_name (ase2sprkkr.common.container_definitions.ContainerDefinition attribute) (ase2sprkkr.common.value_definitions.ValueDefinition attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute) ConfigurationContainer (class in ase2sprkkr.common.configuration_containers) ConfigurationFile (class in ase2sprkkr.sprkkr.configuration) ConfigurationFileDefinition (class in ase2sprkkr.sprkkr.configuration) ConfigurationOption (class in ase2sprkkr.configuration) ConfigurationRootDefinition (class in ase2sprkkr.common.container_definitions) ConfigurationSection (class in ase2sprkkr.sprkkr.configuration) ConfigurationSectionDefinition (class in ase2sprkkr.sprkkr.configuration) ConfigurationSectionTrait (class in ase2sprkkr.sprkkr.configuration) ConfigurationValue (class in ase2sprkkr.sprkkr.configuration) ConfigurationValueDefinition (class in ase2sprkkr.sprkkr.configuration) ConfigValueDefinition (class in ase2sprkkr.configuration) ContainerDefinition (class in ase2sprkkr.common.container_definitions) CONTROL() (in module ase2sprkkr.input_parameters.definitions.sections) ControlDefinition (class in ase2sprkkr.common.configuration_definitions) converged (ase2sprkkr.outputs.readers.scf.ScfResult property) convert() (ase2sprkkr.common.grammar_types.arrays.Array method) (ase2sprkkr.common.grammar_types.arrays.Complex method) (ase2sprkkr.common.grammar_types.arrays.Sequence method) (ase2sprkkr.common.grammar_types.arrays.Table method) (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits method) (ase2sprkkr.common.grammar_types.basic.FixedPointNumber method) (ase2sprkkr.common.grammar_types.basic.Keyword method) (ase2sprkkr.common.grammar_types.basic.ObjectNumber method) (ase2sprkkr.common.grammar_types.basic.Real method) (ase2sprkkr.common.grammar_types.data.NumpyArray method) (ase2sprkkr.common.grammar_types.data.RawData method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) (ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType method) (ase2sprkkr.common.parsing_results.DefDictKey method) (ase2sprkkr.common.parsing_results.SubKey method)

convert_and_validate() (ase2sprkkr.common.value_definitions.ValueDefinition method) Coordinates (class in ase2sprkkr.output_files.definitions.jxc) coors (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property) copy() (ase2sprkkr.common.configuration_containers.BaseConfigurationContainer method) (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.configuration_definitions.Switch method) (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) (ase2sprkkr.gui.examples.Example method) (ase2sprkkr.output_files.definitions.dos.DOS method) (ase2sprkkr.sprkkr.atomic_types.AtomicType method) (ase2sprkkr.sprkkr.moments.Moments method) (ase2sprkkr.sprkkr.occupations.Occupation method) (ase2sprkkr.sprkkr.radial.RadialValue method) (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh method) (ase2sprkkr.sprkkr.reference_systems.ReferenceSystem method) (ase2sprkkr.sprkkr.sites.Site method) (ase2sprkkr.sprkkr.sites.SiteType method) (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) copy_for() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method) copy_for_atoms() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method) copy_if_needed() (ase2sprkkr.sprkkr.sites.Site static method) copy_list() (in module ase2sprkkr.common.misc) copy_member() (ase2sprkkr.common.container_definitions.ContainerDefinition method) copy_sites() (ase2sprkkr.sprkkr.sites.Site static method) copy_value() (ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method) (ase2sprkkr.common.grammar_types.arrays.SetOf method) (ase2sprkkr.common.grammar_types.data.NumpyArray method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) (ase2sprkkr.common.value_definitions.ValueDefinition method) copy_with_potential() (ase2sprkkr.sprkkr.calculator.SPRKKR method) core_hole_width() (in module ase2sprkkr.physics.core_hole_width) core_state_types (ase2sprkkr.output_files.definitions.rat.RATOutputFile property) core_states_energies() (ase2sprkkr.output_files.definitions.rat.RATOutputFile method) core_states_index (ase2sprkkr.output_files.definitions.rat.RATOutputFile property) counter (ase2sprkkr.common.configuration_definitions.VirtualDefinition attribute) CPA (in module ase2sprkkr.input_parameters.definitions.sections) create() (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated class method) (ase2sprkkr.input_parameters.input_parameters.InputParameters class method) (ase2sprkkr.sprkkr.sites.Site static method) create_atoms() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method) create_dataset() (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method) create_definition() (in module ase2sprkkr.output_files.definitions.bsf) (in module ase2sprkkr.output_files.definitions.dos) (in module ase2sprkkr.output_files.definitions.jxc) (in module ase2sprkkr.output_files.definitions.rat) (in module ase2sprkkr.output_files.definitions.spc) create_files_section() (in module ase2sprkkr.outputs.result_options) create_gaussian_broadener() (in module ase2sprkkr.physics.broadening) create_input_parameters() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method) create_lorentz_broadener() (in module ase2sprkkr.physics.broadening) create_object (ase2sprkkr.common.configuration_definitions.Switch attribute) create_object() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.configuration_definitions.Stub method) (ase2sprkkr.common.configuration_definitions.VirtualDefinition method) (ase2sprkkr.common.container_definitions.ContainerDefinition method) create_output_file_definition() (in module ase2sprkkr.output_files.output_files_definitions) create_output_section() (in module ase2sprkkr.outputs.result_options) create_process() (ase2sprkkr.outputs.task_result.KkrOutputReader method) create_rc_context() (in module ase2sprkkr.gui.plot) create_selector() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) creator() (ase2sprkkr.sprkkr.sites.SiteType static method) custom_class (ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileSectionDefinition attribute) (ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute) custom_class() (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition static method) (ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition static method) (ase2sprkkr.potentials.potential_definitions.PotSectionDefinition static method) custom_member_grammar() (ase2sprkkr.common.container_definitions.ContainerDefinition class method) custom_name (ase2sprkkr.common.grammar.SkipToRegex property) custom_name_characters (ase2sprkkr.common.container_definitions.ContainerDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute) custom_value_grammar() (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition class method) (ase2sprkkr.potentials.potential_definitions.PotentialDefinition class method) custom_value_name (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition attribute) (ase2sprkkr.common.container_definitions.SectionDefinition attribute) CustomConfigurationSection (class in ase2sprkkr.sprkkr.configuration) CustomConfigurationValue (class in ase2sprkkr.sprkkr.configuration) CustomOption (class in ase2sprkkr.common.options) CustomPotentialSection (class in ase2sprkkr.potentials.custom_potential_section) CustomPotentialSectionDefinition (class in ase2sprkkr.potentials.custom_potential_section) CustomSection (class in ase2sprkkr.common.configuration_containers) CustomSectionToken (class in ase2sprkkr.potentials.custom_potential_section)

D

DangerousValue (class in ase2sprkkr.common.options) data (ase2sprkkr.output_files.definitions.rat.RATOutputFile property) data() (ase2sprkkr.outputs.result_options.DataOutputOption method) data_description() (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition method) (ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method) (ase2sprkkr.common.value_definitions.ValueDefinition method) DataOutputOption (class in ase2sprkkr.outputs.result_options) dataset (ase2sprkkr.sprkkr.spacegroup_info.BaseSpacegroupInfo property) datatype (ase2sprkkr.common.grammar_types.arrays.Complex attribute) (ase2sprkkr.common.grammar_types.basic.BaseBool attribute) (ase2sprkkr.common.grammar_types.basic.BaseString attribute) (ase2sprkkr.common.grammar_types.basic.Bool attribute) (ase2sprkkr.common.grammar_types.basic.Char attribute) (ase2sprkkr.common.grammar_types.basic.Date attribute) (ase2sprkkr.common.grammar_types.basic.FixedPointNumber attribute) (ase2sprkkr.common.grammar_types.basic.Flag attribute) (ase2sprkkr.common.grammar_types.basic.Integer attribute) (ase2sprkkr.common.grammar_types.basic.Number attribute) (ase2sprkkr.common.grammar_types.basic.Real attribute) (ase2sprkkr.common.grammar_types.data.RestOfTheFile attribute) (ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType attribute) (ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType attribute) (ase2sprkkr.sprkkr.sprkkr_grammar_types.Site attribute) datatype_name (ase2sprkkr.common.grammar_types.arrays.Complex attribute) (ase2sprkkr.common.grammar_types.basic.BaseBool attribute) (ase2sprkkr.common.grammar_types.basic.BaseString attribute) (ase2sprkkr.common.grammar_types.basic.Char attribute) (ase2sprkkr.common.grammar_types.basic.Date attribute) (ase2sprkkr.common.grammar_types.basic.FixedPointNumber attribute) (ase2sprkkr.common.grammar_types.basic.Integer attribute) (ase2sprkkr.common.grammar_types.basic.Number attribute) (ase2sprkkr.common.grammar_types.basic.Real attribute) (ase2sprkkr.common.grammar_types.basic.Unsigned attribute) (ase2sprkkr.common.grammar_types.data.RestOfTheFile attribute) (ase2sprkkr.common.grammar_types.grammar_type.TypedGrammarType attribute) DataValidityError DataValidityWarning Date (class in ase2sprkkr.common.grammar_types.basic) date (in module ase2sprkkr.common.grammar_types.basic) debug_pyparsing() (in module ase2sprkkr.common.debug) default() (ase2sprkkr.sprkkr.radial_meshes.Mesh static method) (ase2sprkkr.sprkkr.reference_systems.ReferenceSystem static method) default_api_url (ase2sprkkr.bindings.nomad.nomad_api.NomadApi attribute) default_content() (in module ase2sprkkr.tools.commands.config) default_options (in module ase2sprkkr.tools.commands.info) default_parameters() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method) default_unit (ase2sprkkr.common.grammar_types.basic.Energy attribute) default_value (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute) (ase2sprkkr.common.options.Option property) (ase2sprkkr.common.value_definitions.ValueDefinition property) DEFAULTDICT (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute) DefaultOutputParser (class in ase2sprkkr.outputs.readers.default) DefaultOutputReader (class in ase2sprkkr.outputs.readers.default) DefaultResult (class in ase2sprkkr.outputs.readers.default) DefDictKey (class in ase2sprkkr.common.parsing_results) definition (ase2sprkkr.common.configuration_containers.BaseConfigurationContainer property) (ase2sprkkr.common.configuration_containers.Section property) definition() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method) (ase2sprkkr.output_files.output_files.OutputFile class method) (ase2sprkkr.outputs.result_options.OutputFileOption method) definition_from_dict() (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition class method) definition_modules (ase2sprkkr.input_parameters.input_parameters.InputParameters attribute) definitions (ase2sprkkr.input_parameters.input_parameters.InputParameters attribute) (ase2sprkkr.output_files.definitions.OutputFile attribute) (ase2sprkkr.output_files.output_files.CommonOutputFile attribute) (ase2sprkkr.output_files.output_files.OutputFile attribute)

DefKeyword() (in module ase2sprkkr.common.grammar_types.basic) deleter() (ase2sprkkr.common.decorators.cached_property method) delimited_custom_value_grammar() (ase2sprkkr.common.container_definitions.ContainerDefinition class method) (ase2sprkkr.common.container_definitions.SectionDefinition class method) delimitedList() (in module ase2sprkkr.common.grammar) delimiter (ase2sprkkr.common.grammar_types.arrays.Array attribute) (ase2sprkkr.common.grammar_types.arrays.SetOf attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileSectionDefinition attribute) (ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute) delimiter_pattern (ase2sprkkr.potentials.custom_potential_section.SectionString attribute) delimiter_str (ase2sprkkr.common.grammar_types.arrays.Array attribute) (ase2sprkkr.common.grammar_types.arrays.SetOf attribute) depends_on (ase2sprkkr.bindings.nomad.nomad.NomadEntry property) depends_on() (ase2sprkkr.potentials.definitions.sections.occupation.OccupationSectionDefinition method) (ase2sprkkr.potentials.potential_definitions.ASEArraySectionDefinition method) (ase2sprkkr.potentials.potential_definitions.PotSectionDefinition method) derivative() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline method) description (in module ase2sprkkr.tools.commands.info) description() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.configuration_definitions.RealItemDefinition method) determine_shape() (ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method) DICT (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute) (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Type attribute) dict_first_item() (in module ase2sprkkr.common.misc) dict_from_parsed() (in module ase2sprkkr.common.parsing_results) DICT_SECTION (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute) DictKey (class in ase2sprkkr.common.parsing_results) DictKey.ResultClass (class in ase2sprkkr.common.parsing_results) dij (ase2sprkkr.outputs.readers.jxc.JxcResult property) dij_filename (ase2sprkkr.outputs.readers.jxc.JxcResult property) dir_common_attributes (ase2sprkkr.common.container_definitions.ContainerDefinition attribute) (ase2sprkkr.configuration.ConfigFileDefinition attribute) (ase2sprkkr.configuration.Section attribute) directory (ase2sprkkr.outputs.task_result.KkrOutputReader attribute) (ase2sprkkr.outputs.task_result.TaskResult property) Directory (class in ase2sprkkr.common.file_utils) DisabledAttributeError dmi (ase2sprkkr.outputs.readers.jxc.JxcResult property) dmi_filename (ase2sprkkr.outputs.readers.jxc.JxcResult property) do_3d_projection() (ase2sprkkr.gui.k_path.Arrow3D method) do_not_skip_whitespaces_before_name (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute) doc (ase2sprkkr.common.configuration.Configuration property) docstring (ase2sprkkr.gui.examples.Example property) dos (ase2sprkkr.outputs.readers.dos.DosResult property) DOS (class in ase2sprkkr.output_files.definitions.dos) dos_filename (ase2sprkkr.outputs.readers.dos.DosResult property) dos_for_site_type() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method) DOSDefinition (class in ase2sprkkr.output_files.definitions.dos) DOSOutputFile (class in ase2sprkkr.output_files.definitions.dos) DosOutputReader (class in ase2sprkkr.outputs.readers.dos) DosResult (class in ase2sprkkr.outputs.readers.dos) dot_norm() (in module ase2sprkkr.gui.k_path) down (ase2sprkkr.sprkkr.radial.RadialPotential property) draw() (ase2sprkkr.gui.k_path.Arrow3D method) draw_plot() (in module ase2sprkkr.output_files.definitions.rat) Dummy (class in ase2sprkkr.common.options) DummyStub (class in ase2sprkkr.common.options) dx (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property)

E

edit_upload_metadata() (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method) element_to_its() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) empty (ase2sprkkr.common.configuration_definitions.Switch attribute) empty_spheres (ase2sprkkr.sprkkr.calculator.SPRKKR property) empty_spheres() (in module ase2sprkkr.bindings.empty_spheres) (in module ase2sprkkr.bindings.es_finder) (in module ase2sprkkr.bindings.xband.spheres) empty_spheres_atoms() (in module ase2sprkkr.bindings.empty_spheres) EmptySpheresResult (class in ase2sprkkr.bindings.empty_spheres) end_of_file (in module ase2sprkkr.common.grammar) energies (ase2sprkkr.outputs.readers.scf.ScfResult property) energies() (ase2sprkkr.output_files.definitions.rat.RATOutputFile method) energy (ase2sprkkr.output_files.definitions.dos.DOSOutputFile property) (ase2sprkkr.outputs.readers.scf.ScfResult property) Energy (class in ase2sprkkr.common.grammar_types.basic) energy (in module ase2sprkkr.common.grammar_types.basic) ENERGY() (in module ase2sprkkr.input_parameters.definitions.sections) enrich() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.configuration_definitions.RealItemDefinition method) (ase2sprkkr.common.grammar_types.arrays.Sequence method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) (ase2sprkkr.common.value_definitions.ValueDefinition method) (ase2sprkkr.outputs.readers.scf.PlottableValue method)

equivalent_sites (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo property) Example (class in ase2sprkkr.gui.examples) examples_dir() (in module ase2sprkkr.gui.examples) excluded_names_condition() (ase2sprkkr.common.container_definitions.ContainerDefinition method) executable_dir (ase2sprkkr.sprkkr.calculator.SPRKKR property) executable_params() (ase2sprkkr.input_parameters.input_parameters.InputParameters method) executable_suffix (ase2sprkkr.sprkkr.calculator.SPRKKR property) ExponentialMesh (class in ase2sprkkr.sprkkr.radial_meshes) extdict (class in ase2sprkkr.common.init_tests) extend() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) extension (ase2sprkkr.output_files.definitions.rat.RATOutputFile attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition property) ExternalEntry (class in ase2sprkkr.bindings.nomad.nomad) extrapolate (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline attribute)

F

factory() (ase2sprkkr.common.configuration_containers.CustomSection class method) (ase2sprkkr.common.options.CustomOption class method) file() (ase2sprkkr.bindings.nomad.nomad.NomadEntry method) file_type (ase2sprkkr.outputs.result_options.OutputFileOption property) filename_from_file() (in module ase2sprkkr.common.file_utils) filename_from_symbols() (in module ase2sprkkr.ase.symbols) FilenameTemplator (class in ase2sprkkr.sprkkr.calculator) filtered_data() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) finalize() (ase2sprkkr.bindings.nomad.nomad.NomadArchive method) find() (ase2sprkkr.common.configuration_containers.RootConfigurationContainer method) find_default_mpi_runner() (in module ase2sprkkr.configuration) find_symmetry() (in module ase2sprkkr.bindings.xband.symmetry) find_symmetry_ex() (in module ase2sprkkr.bindings.xband.symmetry) FindEmptySpheresInputs (class in ase2sprkkr.bindings.xband.spheres_debug) finish_plot() (in module ase2sprkkr.gui.plot) first_non_none() (in module ase2sprkkr.common.misc) fix_package() (in module ase2sprkkr.tools.ase2sprkkr) FixedPointNumber (class in ase2sprkkr.common.grammar_types.basic) Flag (class in ase2sprkkr.common.grammar_types.basic) flag (in module ase2sprkkr.common.grammar_types.basic) flip() (in module ase2sprkkr.ase.build) flip_around() (in module ase2sprkkr.ase.build) floatjm() (in module ase2sprkkr.sprkkr.structure) for_atom_from_ase_atoms() (ase2sprkkr.sprkkr.occupations.Occupation static method) for_atoms (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo property) for_mesh() (ase2sprkkr.sprkkr.atomic_types.AtomicType method) (ase2sprkkr.sprkkr.radial.RadialValue method) force_order (ase2sprkkr.common.container_definitions.ContainerDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileSectionDefinition attribute) (ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute)

format (ase2sprkkr.common.grammar_types.grammar_type.GrammarType property) format_as_python_shell() (in module ase2sprkkr.gui.shell) format_for_string() (in module ase2sprkkr.common.formats) format_for_type() (in module ase2sprkkr.common.grammar_types.grammar_type) format_string() (ase2sprkkr.common.grammar_types.arrays.SpecialColumn method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) formated_name (ase2sprkkr.common.configuration_definitions.RealItemDefinition property) fortran_code_find_empty_spheres() (in module ase2sprkkr.bindings.xband.spheres_debug) fortran_format() (in module ase2sprkkr.common.formats) from_atoms() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile class method) (ase2sprkkr.potentials.potentials.Potential class method) (ase2sprkkr.sprkkr.atoms_region.AtomsRegion static method) from_file() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method) (ase2sprkkr.output_files.definitions.OutputFile class method) (ase2sprkkr.output_files.output_files.OutputFile class method) (ase2sprkkr.outputs.task_result.TaskResult class method) (ase2sprkkr.potentials.potentials.Potential static method) from_julich() (ase2sprkkr.sprkkr.radial.RadialPotential static method) from_munchen() (ase2sprkkr.sprkkr.radial.RadialPotential static method) from_string() (ase2sprkkr.potentials.potentials.Potential class method) from_symbol() (ase2sprkkr.physics.lattice_data.Pearson static method) from_text() (ase2sprkkr.sprkkr.structure.AtomData static method) from_tuple() (ase2sprkkr.sprkkr.radial_meshes.FullpotMesh class method) from_values() (ase2sprkkr.common.unique_values.UniqueValuesMapping static method) full_format_for_string() (in module ase2sprkkr.common.formats) fullpot_tuple() (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh method) FullpotMesh (class in ase2sprkkr.sprkkr.radial_meshes)

G

G() (in module ase2sprkkr.output_files.definitions.rat) Gather (class in ase2sprkkr.common.configuration_definitions) gather() (in module ase2sprkkr.common.configuration_definitions) gather_files() (in module ase2sprkkr.tools.commands.nomad) generate_data() (ase2sprkkr.output_files.definitions.rat.RATOutputFile method) generate_grammar() (in module ase2sprkkr.common.grammar) generated_output() (in module ase2sprkkr.outputs.result_options) GeneratedValueDefinition (class in ase2sprkkr.common.generated_configuration_definitions) get() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.options.Option method) (ase2sprkkr.common.parsing_results.Key method) (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) (ase2sprkkr.common.section_adaptors.MergeSectionAdaptor method) (ase2sprkkr.common.section_adaptors.MergeSectionDefinitionAdaptor method) (ase2sprkkr.common.section_adaptors.SectionAdaptor method) (ase2sprkkr.sprkkr.calculator.SPRKKR method) get_array() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method) get_atomic_numbers() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method) get_authentication_token() (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method) get_cell() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method) get_default_mpi_runner() (in module ase2sprkkr.configuration) get_members() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) get_path() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.options.BaseOption method) get_scaled_positions() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method) get_symbol() (ase2sprkkr.sprkkr.structure.AtomData method) get_token() (in module ase2sprkkr.tools.commands.nomad) get_value() (ase2sprkkr.common.value_definitions.ValueDefinition method) getter() (ase2sprkkr.common.generated_configuration_definitions.Length method) (ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method) GlobalSystemParameter (class in ase2sprkkr.potentials.definitions.sections.global_system_parameter) GlobalSystemParameterDefinition (class in ase2sprkkr.potentials.definitions.sections.global_system_parameter) grammar() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method)

grammar_cache (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits attribute) grammar_name() (ase2sprkkr.common.grammar_types.arrays.Array method) (ase2sprkkr.common.grammar_types.arrays.Sequence method) (ase2sprkkr.common.grammar_types.arrays.Table method) (ase2sprkkr.common.grammar_types.basic.AlwaysQString method) (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits method) (ase2sprkkr.common.grammar_types.basic.Bool method) (ase2sprkkr.common.grammar_types.basic.Boolean method) (ase2sprkkr.common.grammar_types.basic.Char method) (ase2sprkkr.common.grammar_types.basic.Date method) (ase2sprkkr.common.grammar_types.basic.Flag method) (ase2sprkkr.common.grammar_types.basic.IntBool method) (ase2sprkkr.common.grammar_types.basic.Integer method) (ase2sprkkr.common.grammar_types.basic.Keyword method) (ase2sprkkr.common.grammar_types.basic.LineString method) (ase2sprkkr.common.grammar_types.basic.Real method) (ase2sprkkr.common.grammar_types.basic.String method) (ase2sprkkr.common.grammar_types.basic.Unsigned method) (ase2sprkkr.common.grammar_types.data.RestOfTheFile method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) (ase2sprkkr.potentials.custom_potential_section.SectionString method) grammar_of_delimiter (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileSectionDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileValueDefinition attribute) (ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute) (ase2sprkkr.outputs.output_definitions.OutputValueDefinition attribute) (ase2sprkkr.outputs.output_definitions.OutputValueEqualDefinition attribute) (ase2sprkkr.potentials.custom_potential_section.SectionString attribute) (ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotValueDefinition attribute) GrammarType (class in ase2sprkkr.common.grammar_types.grammar_type)

H

hall_numbers_to_AP (in module ase2sprkkr.physics.lattice_data) has_any_value() (ase2sprkkr.common.configuration_containers.BaseConfigurationContainer method) (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.options.Dummy method) (ase2sprkkr.common.options.Option method) (ase2sprkkr.potentials.potential_sections.ASEArraySection method) has_converged_data() (ase2sprkkr.sprkkr.atomic_types.AtomicType method) (ase2sprkkr.sprkkr.io_data.WriteIoData method) has_default (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Numbering property) has_grammar() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.configuration_definitions.Ignored method)

has_name() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.configuration_definitions.RealItemDefinition method) has_potential() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) has_symmetry (ase2sprkkr.sprkkr.sites.Site property) (ase2sprkkr.sprkkr.sites.SiteType property) has_value (ase2sprkkr.common.grammar_types.basic.BasicSeparator attribute) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute) header() (ase2sprkkr.common.grammar_types.arrays.SpecialColumn method) help() (ase2sprkkr.common.configuration.Configuration method) HostMadelungPotentialSection (class in ase2sprkkr.potentials.definitions.sections.host_madelung_potential) HostMadelungPotentialSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.host_madelung_potential)

I

I (ase2sprkkr.common.grammar_types.arrays.Complex attribute) (ase2sprkkr.common.grammar_types.basic.AlwaysQString attribute) (ase2sprkkr.common.grammar_types.basic.Bool attribute) (ase2sprkkr.common.grammar_types.basic.Boolean attribute) (ase2sprkkr.common.grammar_types.basic.Date attribute) (ase2sprkkr.common.grammar_types.basic.Energy attribute) (ase2sprkkr.common.grammar_types.basic.Flag attribute) (ase2sprkkr.common.grammar_types.basic.IntBool attribute) (ase2sprkkr.common.grammar_types.basic.Integer attribute) (ase2sprkkr.common.grammar_types.basic.LineString attribute) (ase2sprkkr.common.grammar_types.basic.QString attribute) (ase2sprkkr.common.grammar_types.basic.Real attribute) (ase2sprkkr.common.grammar_types.basic.Separator attribute) (ase2sprkkr.common.grammar_types.basic.String attribute) (ase2sprkkr.common.grammar_types.basic.Unsigned attribute) (ase2sprkkr.potentials.custom_potential_section.SectionString attribute) (ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType attribute) (ase2sprkkr.sprkkr.sprkkr_grammar_types.Site attribute) ids (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property) if_defined() (in module ase2sprkkr.common.configuration_definitions) if_not_defined() (in module ase2sprkkr.common.configuration_definitions) ignore_signal() (in module ase2sprkkr.common.subprocess) IGNORED (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute) Ignored (class in ase2sprkkr.common.configuration_definitions) IgnoredKey (class in ase2sprkkr.common.parsing_results) implemented_properties (ase2sprkkr.sprkkr.calculator.SPRKKR attribute) in_subprocess() (in module ase2sprkkr.common.subprocess) increase_indent() (ase2sprkkr.common.yaml.IndentDumper method) IndentDumper (class in ase2sprkkr.common.yaml) index() (ase2sprkkr.sprkkr.sites.SiteType method) index_of_dos_for_site_type() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method) indexes() (ase2sprkkr.common.unique_values.UniqueValuesMapping method) info (ase2sprkkr.common.configuration.Configuration property) info() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) (ase2sprkkr.common.configuration_definitions.RealItemDefinition method) info_for_region() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method) info_in_data_description (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute) (ase2sprkkr.configuration.Section attribute) InheritingValueModifier (class in ase2sprkkr.common.value_definitions) initialization (ase2sprkkr.gui.shell.Shell attribute) input_file (ase2sprkkr.sprkkr.calculator.SPRKKR attribute) input_parameters (ase2sprkkr.outputs.task_result.KkrOutputReader attribute) (ase2sprkkr.outputs.task_result.TaskResult property) (ase2sprkkr.sprkkr.calculator.SPRKKR property) input_parameters() (in module ase2sprkkr.input_parameters.definitions.arpes) (in module ase2sprkkr.input_parameters.definitions.bsfek) (in module ase2sprkkr.input_parameters.definitions.bsfkk) (in module ase2sprkkr.input_parameters.definitions.dos) (in module ase2sprkkr.input_parameters.definitions.gilbert) (in module ase2sprkkr.input_parameters.definitions.jxc) (in module ase2sprkkr.input_parameters.definitions.marpes) (in module ase2sprkkr.input_parameters.definitions.phagen) (in module ase2sprkkr.input_parameters.definitions.scf) (in module ase2sprkkr.input_parameters.definitions.torque) (in module ase2sprkkr.input_parameters.definitions.xas) input_parameters_file (ase2sprkkr.outputs.task_result.TaskResult property) InputParameters (class in ase2sprkkr.input_parameters.input_parameters) InputParametersDefinition (class in ase2sprkkr.input_parameters.input_parameters_definitions) inputs() (ase2sprkkr.bindings.nomad.nomad.NomadEntry method) InputSection (class in ase2sprkkr.input_parameters.input_parameters) InputSectionDefinition (class in ase2sprkkr.input_parameters.input_parameters_definitions) InputValueDefinition (class in ase2sprkkr.input_parameters.input_parameters_definitions) int_bool (in module ase2sprkkr.common.grammar_types.basic) IntBool (class in ase2sprkkr.common.grammar_types.basic) Integer (class in ase2sprkkr.common.grammar_types.basic) integer (in module ase2sprkkr.common.grammar_types.basic) integrate() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline method) interactive_names() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) international_numbers_to_AP (in module ase2sprkkr.physics.lattice_data)

interpolate() (ase2sprkkr.sprkkr.radial.RadialValue method) (ase2sprkkr.sprkkr.radial_meshes.Mesh method) interpolator (ase2sprkkr.sprkkr.radial.RadialValue property) interpolator() (ase2sprkkr.sprkkr.radial_meshes.Mesh method) interpolator_for_coors() (ase2sprkkr.sprkkr.radial_meshes.Mesh class method) iq (ase2sprkkr.output_files.definitions.jxc.Selector attribute) iq_selector() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) iq_to_its() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) iqs (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile property) is_array (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated property) is_changed() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.options.Option method) (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) is_dangerous() (ase2sprkkr.common.options.Option method) (ase2sprkkr.common.section_adaptors.MergeSectionAdaptor method) (ase2sprkkr.common.section_adaptors.MergeSectionDefinitionAdaptor method) (ase2sprkkr.common.section_adaptors.SectionAdaptor method) is_dict (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated property) is_Dij() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) is_equivalent_to() (ase2sprkkr.common.unique_values.UniqueValuesMapping method) is_generated (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute) (ase2sprkkr.common.generated_configuration_definitions.Length attribute) (ase2sprkkr.common.value_definitions.ValueDefinition attribute) is_hidden (ase2sprkkr.common.configuration_definitions.VirtualDefinition attribute) is_independent_on_the_predecessor (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute) (ase2sprkkr.common.configuration_definitions.RealItemDefinition property) (ase2sprkkr.common.grammar_types.basic.Keyword attribute) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute) (ase2sprkkr.common.value_definitions.ValueDefinition property) is_it_an_input_parameters_name() (ase2sprkkr.input_parameters.input_parameters.InputParameters class method) is_it_the_default_value() (ase2sprkkr.common.options.Option method) is_Jij() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) is_mpi() (ase2sprkkr.input_parameters.input_parameters.InputParameters method) is_numpy_array (ase2sprkkr.common.grammar_types.arrays.Array property) is_repeated (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute) is_required (ase2sprkkr.common.options.Option property) is_set() (ase2sprkkr.common.options.Option method) is_stored (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute) (ase2sprkkr.common.generated_configuration_definitions.Length attribute) is_the_same_value() (ase2sprkkr.common.grammar_types.arrays.Array static method) (ase2sprkkr.common.grammar_types.arrays.Sequence static method) (ase2sprkkr.common.grammar_types.arrays.Table static method) (ase2sprkkr.common.grammar_types.data.NumpyArray static method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType static method) is_vacuum (ase2sprkkr.sprkkr.sites.Site property) is_vacuum() (ase2sprkkr.sprkkr.atomic_types.AtomicType method) (ase2sprkkr.sprkkr.sites.SiteType method) is_validated (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute) (ase2sprkkr.common.generated_configuration_definitions.Length attribute) (ase2sprkkr.common.value_definitions.ValueDefinition attribute) it (ase2sprkkr.output_files.definitions.jxc.Selector attribute) it_labels (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile property) it_selector() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) it_to_iqs() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) item_hook() (ase2sprkkr.common.configuration_definitions.Switch method) item_type (ase2sprkkr.common.configuration_definitions.VirtualDefinition attribute) (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition attribute) (ase2sprkkr.common.container_definitions.ContainerDefinition attribute) (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute) (ase2sprkkr.common.value_definitions.ValueDefinition attribute) items() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.grammar_types.basic.Keyword method) (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) (ase2sprkkr.sprkkr.occupations.Occupation method) items_for() (ase2sprkkr.common.configuration_definitions.Switch method) iter_unique() (ase2sprkkr.common.unique_values.UniqueValuesMapping method) iterate_data_slices() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method) iterate_dos() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method) iteration_values() (ase2sprkkr.outputs.readers.scf.ScfResult method)

J

jrmt (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property) jrws (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property) julich (ase2sprkkr.sprkkr.radial.RadialPotential property) JupyterDependencyError JupyterLab (class in ase2sprkkr.gui.shell) jxc (ase2sprkkr.outputs.readers.jxc.JxcResult property)

jxc_filename (ase2sprkkr.outputs.readers.jxc.JxcResult property) JXCOutputFile (class in ase2sprkkr.output_files.definitions.jxc) JXCOutputFileDefinition (class in ase2sprkkr.output_files.definitions.jxc) JxcOutputParser (class in ase2sprkkr.outputs.readers.jxc) JxcOutputReader (class in ase2sprkkr.outputs.readers.jxc) JxcResult (class in ase2sprkkr.outputs.readers.jxc)

K

k_path_gui() (in module ase2sprkkr.gui.k_path) k_path_to_string() (in module ase2sprkkr.gui.k_path) Key (class in ase2sprkkr.common.parsing_results) Keyword (class in ase2sprkkr.common.grammar_types.basic) KeywordSeparator (class in ase2sprkkr.common.grammar_types.basic)

kkrch() (ase2sprkkr.sprkkr.calculator.SPRKKR method) kkrgen() (ase2sprkkr.sprkkr.calculator.SPRKKR method) KkrOutputReader (class in ase2sprkkr.outputs.task_result) KkrProcess (class in ase2sprkkr.outputs.task_result) kkrspec() (ase2sprkkr.sprkkr.calculator.SPRKKR method) kto_kyda_table() (ase2sprkkr.sprkkr.spacegroup_info.BaseSpacegroupInfo method)

L

label_to_it() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) labels_to_it (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile property) last_iteration (ase2sprkkr.outputs.readers.scf.ScfResult property) lattice (ase2sprkkr.output_files.definitions.jxc.Coordinates attribute) lattice_constants (ase2sprkkr.outputs.readers.spec.SpecResult property) LatticeData (class in ase2sprkkr.physics.lattice_data) LatticeSection (class in ase2sprkkr.potentials.definitions.sections.lattice) LatticeSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.lattice) LayerData (class in ase2sprkkr.sprkkr.structure) LazyString (class in ase2sprkkr.common.lazy_string) len_of_unique() (ase2sprkkr.common.unique_values.UniqueValuesMapping method)

Length (class in ase2sprkkr.common.generated_configuration_definitions) line_end (in module ase2sprkkr.common.grammar) line_string (in module ase2sprkkr.common.grammar_types.basic) LineString (class in ase2sprkkr.common.grammar_types.basic) LIST (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Type attribute) list_of_examples() (in module ase2sprkkr.gui.examples) LIST_SECTION (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute) load_jupyter_dependencies() (in module ase2sprkkr.gui.shell) load_user_preferences() (in module ase2sprkkr.configuration) lorentz_width() (ase2sprkkr.output_files.definitions.rat.RATOutputFile method) lower_case_names (ase2sprkkr.common.configuration_definitions.RealItemDefinition property) lower_counter() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfoBlock method)

M

MagnetisationDirectionSection (class in ase2sprkkr.potentials.definitions.sections.magnetisation_direction) MagnetisationDirectionSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.magnetisation_direction) main() (in module ase2sprkkr.common.tools) (in module ase2sprkkr.examples.A01_Fe_scf_simple.Fe) (in module ase2sprkkr.examples.A02_Fe_scf_input_modifications.Fe) (in module ase2sprkkr.examples.A03_Fe_dos.Fe) (in module ase2sprkkr.examples.A04_CPA_Example.Ni_doped_STO) (in module ase2sprkkr.examples.A05_Al_EOS.Al) (in module ase2sprkkr.examples.A06_Cu_MSSPEC.Cu) (in module ase2sprkkr.examples.A07_SrTiO3_MSSPEC.STO) (in module ase2sprkkr.examples.A08_ARPES_and_plotting.arpes) (in module ase2sprkkr.examples.A09_EmptySpheres.empty_spheres) (in module ase2sprkkr.examples.A10_DLM.bcc_Fe_dlm) (in module ase2sprkkr.examples.A11_Torque.test_torque) (in module ase2sprkkr.examples.A12_JXC.jxc) (in module ase2sprkkr.examples.A13_XAS.xas) (in module ase2sprkkr.examples.A14_Semiinfinite.au111_bsf) (in module ase2sprkkr.examples.A15_Ni2FeGa_CPA_scan.cpa_scan) (in module ase2sprkkr.examples.A16_GPAW_to_SPRKKR_ARPES.gpaw_to_arpes) (in module ase2sprkkr.examples.A17_Au_ARPES.au_arpes) (in module ase2sprkkr.examples.A18_Ni2FeGa_JXC.ni2fega_jxc) (in module ase2sprkkr.tools.shared) main_script (ase2sprkkr.gui.examples.Example property) make_complete() (ase2sprkkr.potentials.potentials.Potential method) make_ni2fega() (in module ase2sprkkr.examples.A13_XAS.xas) (in module ase2sprkkr.examples.A15_Ni2FeGa_CPA_scan.cpa_scan) (in module ase2sprkkr.examples.A18_Ni2FeGa_JXC.ni2fega_jxc) mandatory (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSectionDefinition attribute) map_io_to_nomad() (in module ase2sprkkr.bindings.nomad.nomad) mapping (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) (ase2sprkkr.common.unique_values.UniqueValuesMapping attribute) max_radius_bohr (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) max_spheres (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) maybeclassmethod (class in ase2sprkkr.common.decorators) members() (ase2sprkkr.common.container_definitions.ContainerDefinition method) mendeleev (ase2sprkkr.sprkkr.atomic_types.AtomicType property) merge() (ase2sprkkr.common.unique_values.UniqueValuesMapping method) MergeSectionAdaptor (class in ase2sprkkr.common.section_adaptors) MergeSectionDefinitionAdaptor (class in ase2sprkkr.common.section_adaptors) mesh (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) (ase2sprkkr.sprkkr.atomic_types.AtomicType property) (ase2sprkkr.sprkkr.occupations.Occupation property) (ase2sprkkr.sprkkr.radial.RadialValue property) (ase2sprkkr.sprkkr.sites.Site property) (ase2sprkkr.sprkkr.sites.SiteType property) Mesh (class in ase2sprkkr.sprkkr.radial_meshes) Mesh.CubicSpline (class in ase2sprkkr.sprkkr.radial_meshes) meshes (ase2sprkkr.sprkkr.io_data.WriteIoData property) MeshInformationSection (class in ase2sprkkr.potentials.definitions.sections.mesh_information) MeshInformationSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.mesh_information) min_radius_bohr (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) missing_value() (ase2sprkkr.common.grammar_types.basic.Flag method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) MODE (in module ase2sprkkr.input_parameters.definitions.sections) modify_definition() (ase2sprkkr.common.generated_configuration_definitions.Length method) (ase2sprkkr.common.value_definitions.InheritingValueModifier method) module ase2sprkkr ase2sprkkr.ase ase2sprkkr.ase.build ase2sprkkr.ase.io ase2sprkkr.ase.pbc ase2sprkkr.ase.register ase2sprkkr.ase.symbols ase2sprkkr.ase.visualise ase2sprkkr.bindings ase2sprkkr.bindings.empty_spheres ase2sprkkr.bindings.es_finder ase2sprkkr.bindings.nomad ase2sprkkr.bindings.nomad.nomad ase2sprkkr.bindings.nomad.nomad_api ase2sprkkr.bindings.spglib ase2sprkkr.bindings.uppasd ase2sprkkr.bindings.xband ase2sprkkr.bindings.xband.spheres ase2sprkkr.bindings.xband.spheres_debug ase2sprkkr.bindings.xband.symmetry ase2sprkkr.common ase2sprkkr.common.alternative_types ase2sprkkr.common.backward_compatibility ase2sprkkr.common.configuration ase2sprkkr.common.configuration_containers ase2sprkkr.common.configuration_definitions ase2sprkkr.common.container_definitions ase2sprkkr.common.debug ase2sprkkr.common.decorators ase2sprkkr.common.doc ase2sprkkr.common.file_utils ase2sprkkr.common.formats ase2sprkkr.common.generated_configuration_definitions ase2sprkkr.common.grammar ase2sprkkr.common.grammar_types ase2sprkkr.common.grammar_types.arrays ase2sprkkr.common.grammar_types.basic ase2sprkkr.common.grammar_types.data ase2sprkkr.common.grammar_types.grammar_type ase2sprkkr.common.grammar_types.mixed ase2sprkkr.common.grammar_types.warnings ase2sprkkr.common.init_tests ase2sprkkr.common.lazy_string ase2sprkkr.common.misc ase2sprkkr.common.no_output ase2sprkkr.common.options ase2sprkkr.common.parsing_results ase2sprkkr.common.process_output_reader ase2sprkkr.common.repeated_configuration_containers ase2sprkkr.common.section_adaptors ase2sprkkr.common.subprocess ase2sprkkr.common.tools ase2sprkkr.common.unique_values ase2sprkkr.common.value_definitions ase2sprkkr.common.warnings ase2sprkkr.common.yaml ase2sprkkr.configuration ase2sprkkr.examples ase2sprkkr.examples.A01_Fe_scf_simple ase2sprkkr.examples.A01_Fe_scf_simple.Fe ase2sprkkr.examples.A02_Fe_scf_input_modifications ase2sprkkr.examples.A02_Fe_scf_input_modifications.Fe ase2sprkkr.examples.A03_Fe_dos ase2sprkkr.examples.A03_Fe_dos.Fe ase2sprkkr.examples.A04_CPA_Example ase2sprkkr.examples.A04_CPA_Example.Ni_doped_STO ase2sprkkr.examples.A05_Al_EOS ase2sprkkr.examples.A05_Al_EOS.Al ase2sprkkr.examples.A06_Cu_MSSPEC ase2sprkkr.examples.A06_Cu_MSSPEC.Cu ase2sprkkr.examples.A07_SrTiO3_MSSPEC ase2sprkkr.examples.A07_SrTiO3_MSSPEC.STO ase2sprkkr.examples.A08_ARPES_and_plotting ase2sprkkr.examples.A08_ARPES_and_plotting.arpes ase2sprkkr.examples.A09_EmptySpheres ase2sprkkr.examples.A09_EmptySpheres.empty_spheres ase2sprkkr.examples.A10_DLM ase2sprkkr.examples.A10_DLM.bcc_Fe_dlm ase2sprkkr.examples.A11_Torque ase2sprkkr.examples.A11_Torque.test_torque ase2sprkkr.examples.A12_JXC ase2sprkkr.examples.A12_JXC.jxc ase2sprkkr.examples.A13_XAS ase2sprkkr.examples.A13_XAS.xas ase2sprkkr.examples.A14_Semiinfinite ase2sprkkr.examples.A14_Semiinfinite.au111_bsf ase2sprkkr.examples.A15_Ni2FeGa_CPA_scan ase2sprkkr.examples.A15_Ni2FeGa_CPA_scan.cpa_scan ase2sprkkr.examples.A16_GPAW_to_SPRKKR_ARPES ase2sprkkr.examples.A16_GPAW_to_SPRKKR_ARPES.gpaw_to_arpes ase2sprkkr.examples.A17_Au_ARPES ase2sprkkr.examples.A17_Au_ARPES.au_arpes ase2sprkkr.examples.A18_Ni2FeGa_JXC ase2sprkkr.examples.A18_Ni2FeGa_JXC.ni2fega_jxc ase2sprkkr.gui ase2sprkkr.gui.examples ase2sprkkr.gui.k_path ase2sprkkr.gui.plot ase2sprkkr.gui.shell ase2sprkkr.input_parameters ase2sprkkr.input_parameters.definitions ase2sprkkr.input_parameters.definitions.arpes ase2sprkkr.input_parameters.definitions.bsfek ase2sprkkr.input_parameters.definitions.bsfkk ase2sprkkr.input_parameters.definitions.dos ase2sprkkr.input_parameters.definitions.gilbert ase2sprkkr.input_parameters.definitions.jxc ase2sprkkr.input_parameters.definitions.marpes ase2sprkkr.input_parameters.definitions.phagen ase2sprkkr.input_parameters.definitions.scf ase2sprkkr.input_parameters.definitions.sections ase2sprkkr.input_parameters.definitions.torque ase2sprkkr.input_parameters.definitions.xas ase2sprkkr.input_parameters.input_parameters ase2sprkkr.input_parameters.input_parameters_definitions ase2sprkkr.output_files ase2sprkkr.output_files.definitions ase2sprkkr.output_files.definitions.bsf ase2sprkkr.output_files.definitions.dos ase2sprkkr.output_files.definitions.jxc ase2sprkkr.output_files.definitions.rat ase2sprkkr.output_files.definitions.spc ase2sprkkr.output_files.output_files ase2sprkkr.output_files.output_files_definitions ase2sprkkr.outputs ase2sprkkr.outputs.output_definitions ase2sprkkr.outputs.readers ase2sprkkr.outputs.readers.arpes ase2sprkkr.outputs.readers.bsf ase2sprkkr.outputs.readers.default ase2sprkkr.outputs.readers.dos ase2sprkkr.outputs.readers.jxc ase2sprkkr.outputs.readers.scf ase2sprkkr.outputs.readers.spec ase2sprkkr.outputs.result_options ase2sprkkr.outputs.sprkkr_output_reader ase2sprkkr.outputs.task_result ase2sprkkr.physics ase2sprkkr.physics.atomic_data ase2sprkkr.physics.broadening ase2sprkkr.physics.core_hole_width ase2sprkkr.physics.lattice_data ase2sprkkr.physics.winger_seitz_radii ase2sprkkr.potentials ase2sprkkr.potentials.custom_potential_section ase2sprkkr.potentials.definitions ase2sprkkr.potentials.definitions.potential ase2sprkkr.potentials.definitions.sections ase2sprkkr.potentials.definitions.sections.charge ase2sprkkr.potentials.definitions.sections.charge_moments ase2sprkkr.potentials.definitions.sections.global_system_parameter ase2sprkkr.potentials.definitions.sections.host_madelung_potential ase2sprkkr.potentials.definitions.sections.lattice ase2sprkkr.potentials.definitions.sections.magnetisation_direction ase2sprkkr.potentials.definitions.sections.mesh_information ase2sprkkr.potentials.definitions.sections.moments ase2sprkkr.potentials.definitions.sections.occupation ase2sprkkr.potentials.definitions.sections.potential ase2sprkkr.potentials.definitions.sections.reference_system ase2sprkkr.potentials.definitions.sections.scf_info ase2sprkkr.potentials.definitions.sections.sites ase2sprkkr.potentials.definitions.sections.types ase2sprkkr.potentials.potential_definitions ase2sprkkr.potentials.potential_sections ase2sprkkr.potentials.potentials ase2sprkkr.sprkkr ase2sprkkr.sprkkr.atomic_types ase2sprkkr.sprkkr.atoms_region ase2sprkkr.sprkkr.build ase2sprkkr.sprkkr.calculator ase2sprkkr.sprkkr.configuration ase2sprkkr.sprkkr.io_data ase2sprkkr.sprkkr.moments ase2sprkkr.sprkkr.occupations ase2sprkkr.sprkkr.radial ase2sprkkr.sprkkr.radial_meshes ase2sprkkr.sprkkr.reference_systems ase2sprkkr.sprkkr.sites ase2sprkkr.sprkkr.spacegroup_info ase2sprkkr.sprkkr.sprkkr_atoms ase2sprkkr.sprkkr.sprkkr_grammar_types ase2sprkkr.sprkkr.structure ase2sprkkr.sprkkr.sysfile ase2sprkkr.tools ase2sprkkr.tools.ase2sprkkr ase2sprkkr.tools.commands ase2sprkkr.tools.commands.config ase2sprkkr.tools.commands.example ase2sprkkr.tools.commands.info ase2sprkkr.tools.commands.k_path ase2sprkkr.tools.commands.nomad ase2sprkkr.tools.commands.plot ase2sprkkr.tools.commands.run ase2sprkkr.tools.commands.shell ase2sprkkr.tools.commands.show_structure ase2sprkkr.tools.commands.test ase2sprkkr.tools.commands.uppasd ase2sprkkr.tools.shared ase2sprkkr.version

moments (ase2sprkkr.sprkkr.atomic_types.AtomicType property) (ase2sprkkr.sprkkr.sites.Site property) (ase2sprkkr.sprkkr.sites.SiteType property) Moments (class in ase2sprkkr.sprkkr.moments) MomentSection (class in ase2sprkkr.potentials.definitions.sections.moments) MomentsSection (class in ase2sprkkr.potentials.definitions.sections.moments) MomentsSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.moments) mpi (ase2sprkkr.sprkkr.calculator.SPRKKR property) mpi_runner() (in module ase2sprkkr.configuration) Multiplot (class in ase2sprkkr.gui.plot) munchen (ase2sprkkr.sprkkr.radial.RadialPotential property)

N

n_atoms() (ase2sprkkr.output_files.definitions.CommonOutputFile method) (ase2sprkkr.output_files.output_files.CommonOutputFile method) n_classes (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) n_core (ase2sprkkr.sprkkr.atomic_types.AtomicType property) n_electrons (ase2sprkkr.sprkkr.atomic_types.AtomicType property) n_orbitals() (ase2sprkkr.output_files.definitions.CommonOutputFile method) (ase2sprkkr.output_files.output_files.CommonOutputFile method) n_orbitals_for() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method) n_semicore (ase2sprkkr.sprkkr.atomic_types.AtomicType property) n_spins() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method) n_symmetry_ops (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) n_types (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) n_types() (ase2sprkkr.output_files.definitions.CommonOutputFile method) (ase2sprkkr.output_files.output_files.CommonOutputFile method) n_valence (ase2sprkkr.sprkkr.atomic_types.AtomicType property) name (ase2sprkkr.common.configuration.Configuration property) (ase2sprkkr.common.options.Option property) (ase2sprkkr.gui.examples.Example property) (ase2sprkkr.potentials.custom_potential_section.CustomSectionToken attribute) name_in_grammar (ase2sprkkr.common.configuration_containers.RootConfigurationContainer attribute) (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute) (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition attribute) (ase2sprkkr.common.grammar_types.arrays.Table attribute) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute) (ase2sprkkr.common.value_definitions.ValueDefinition attribute) (ase2sprkkr.outputs.output_definitions.OutputNonameValueDefinition attribute) (ase2sprkkr.outputs.output_definitions.OutputSectionDefinition attribute) (ase2sprkkr.outputs.result_options.OutputFileDefinition attribute) name_value_delimiter (ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileValueDefinition attribute) (ase2sprkkr.outputs.output_definitions.OutputValueEqualDefinition attribute) (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSectionDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotValueDefinition attribute) names() (ase2sprkkr.common.container_definitions.ContainerDefinition method) nan (ase2sprkkr.common.grammar_types.basic.Real attribute) new() (ase2sprkkr.common.file_utils.Directory static method) new_axis() (ase2sprkkr.gui.plot.Multiplot method)

new_task() (ase2sprkkr.outputs.task_result.TaskResult method) njit() (in module ase2sprkkr.common.misc) nktypes() (in module ase2sprkkr.output_files.definitions.rat) NO (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute) (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Numbering attribute) (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Type attribute) NomadApi (class in ase2sprkkr.bindings.nomad.nomad_api) NomadArchive (class in ase2sprkkr.bindings.nomad.nomad) NomadEntry (class in ase2sprkkr.bindings.nomad.nomad) NONE() (ase2sprkkr.common.parsing_results.Key static method) NoOutput (class in ase2sprkkr.common.no_output) normalize() (ase2sprkkr.common.unique_values.UniqueValuesMapping method) normalize_rc_params() (in module ase2sprkkr.gui.plot) normalize_symbol() (ase2sprkkr.physics.lattice_data.Pearson static method) normalize_type() (in module ase2sprkkr.common.alternative_types) normalize_type_map (in module ase2sprkkr.common.alternative_types) normalized() (ase2sprkkr.common.unique_values.UniqueValuesMapping method) NOT_SET (ase2sprkkr.common.parsing_results.ArrayKey.ResultClass attribute) NotAllowed (class in ase2sprkkr.common.configuration_definitions) Number (class in ase2sprkkr.common.grammar_types.basic) number_of_columns() (ase2sprkkr.common.grammar_types.arrays.Table method) number_of_plots() (ase2sprkkr.output_files.definitions.dos.DOS method) NUMBERED (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute) numpy_dtype() (ase2sprkkr.common.grammar_types.arrays.Array method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) numpy_index() (in module ase2sprkkr.common.misc) numpy_type (ase2sprkkr.common.grammar_types.arrays.Complex attribute) (ase2sprkkr.common.grammar_types.arrays.Table property) (ase2sprkkr.common.grammar_types.basic.BaseBool attribute) (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits attribute) (ase2sprkkr.common.grammar_types.basic.Date attribute) (ase2sprkkr.common.grammar_types.basic.FixedPointNumber attribute) (ase2sprkkr.common.grammar_types.basic.Real attribute) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute) numpy_types (in module ase2sprkkr.common.alternative_types) NumpyArray (class in ase2sprkkr.common.grammar_types.data) NumpyViewDefinition (class in ase2sprkkr.common.generated_configuration_definitions)

O

ObjectNumber (class in ase2sprkkr.common.grammar_types.basic) occupation (ase2sprkkr.sprkkr.sites.Site property) (ase2sprkkr.sprkkr.sites.SiteType property) Occupation (class in ase2sprkkr.sprkkr.occupations) occupations (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) OccupationSection (class in ase2sprkkr.potentials.definitions.sections.occupation) OccupationSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.occupation) only_vacuum_atoms() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method) open() (ase2sprkkr.gui.shell.JupyterLab method) (ase2sprkkr.gui.shell.Pdb method) (ase2sprkkr.gui.shell.Python method) (ase2sprkkr.outputs.result_options.OutputFileOption method) open_directory() (ase2sprkkr.outputs.result_options.OutputFileOption method) Option (class in ase2sprkkr.common.options) optional_line_end (in module ase2sprkkr.common.grammar) optional_quote (in module ase2sprkkr.common.grammar) order() (ase2sprkkr.output_files.definitions.rat.RATOutputFile method) output_definition (ase2sprkkr.common.configuration_definitions.BaseDefinition property) output_file (ase2sprkkr.sprkkr.calculator.SPRKKR attribute) output_file_header() (in module ase2sprkkr.output_files.output_files_definitions) output_values (ase2sprkkr.outputs.readers.arpes.ArpesResult property) (ase2sprkkr.outputs.readers.bsf.BsfResult property) (ase2sprkkr.outputs.readers.default.DefaultResult property) (ase2sprkkr.outputs.readers.dos.DosResult property) (ase2sprkkr.outputs.readers.jxc.JxcResult property) (ase2sprkkr.outputs.readers.scf.ScfResult property)

OutputFile (class in ase2sprkkr.output_files.definitions) (class in ase2sprkkr.output_files.output_files) OutputFileDefinition (class in ase2sprkkr.output_files.output_files_definitions) (class in ase2sprkkr.outputs.result_options) OutputFileOption (class in ase2sprkkr.outputs.result_options) OutputFileSection (class in ase2sprkkr.output_files.output_files_definitions) OutputFileSectionDefinition (class in ase2sprkkr.output_files.output_files_definitions) OutputFilesSection (class in ase2sprkkr.outputs.result_options) OutputFileValueDefinition (class in ase2sprkkr.output_files.output_files_definitions) OutputNonameValueDefinition (class in ase2sprkkr.outputs.output_definitions) OutputOption (class in ase2sprkkr.outputs.result_options) outputs() (ase2sprkkr.bindings.nomad.nomad.ExternalEntry method) (ase2sprkkr.bindings.nomad.nomad.NomadEntry method) OutputSectionDefinition (class in ase2sprkkr.outputs.output_definitions) OutputValueDefinition (class in ase2sprkkr.outputs.output_definitions) OutputValueEqualDefinition (class in ase2sprkkr.outputs.output_definitions)

P

parse() (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) parse_file() (ase2sprkkr.common.container_definitions.ContainerDefinition method) parse_files() (ase2sprkkr.outputs.sprkkr_output_reader.SprKkrOutputParser method) parse_from_stream() (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) parse_inches() (in module ase2sprkkr.common.tools) parse_named_option() (in module ase2sprkkr.common.tools) parse_return() (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition method) (ase2sprkkr.common.container_definitions.ContainerDefinition method) parse_tuple_function() (in module ase2sprkkr.common.tools) parsed_file() (ase2sprkkr.outputs.result_options.OutputFileOption method) parseImpl() (ase2sprkkr.common.grammar.SkipToRegex method) (ase2sprkkr.potentials.custom_potential_section.CustomSectionToken method) parser() (in module ase2sprkkr.tools.commands.config) (in module ase2sprkkr.tools.commands.example) (in module ase2sprkkr.tools.commands.info) (in module ase2sprkkr.tools.commands.k_path) (in module ase2sprkkr.tools.commands.nomad) (in module ase2sprkkr.tools.commands.plot) (in module ase2sprkkr.tools.commands.run) (in module ase2sprkkr.tools.commands.shell) (in module ase2sprkkr.tools.commands.show_structure) (in module ase2sprkkr.tools.commands.test) (in module ase2sprkkr.tools.commands.uppasd) parser_class (ase2sprkkr.outputs.readers.arpes.ArpesOutputReader attribute) (ase2sprkkr.outputs.readers.bsf.BsfOutputReader attribute) (ase2sprkkr.outputs.readers.default.DefaultOutputReader attribute) (ase2sprkkr.outputs.readers.dos.DosOutputReader attribute) (ase2sprkkr.outputs.readers.jxc.JxcOutputReader attribute) (ase2sprkkr.outputs.readers.scf.ScfOutputReader attribute) (ase2sprkkr.outputs.readers.spec.SpecOutputReader attribute) patch_package() (in module ase2sprkkr.common.init_tests) path() (ase2sprkkr.outputs.result_options.OutputFileOption method) path_to() (ase2sprkkr.outputs.task_result.TaskResult method) pattern (ase2sprkkr.potentials.custom_potential_section.CustomSectionToken attribute) pbc (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property) Pdb (class in ase2sprkkr.gui.shell) pearson (ase2sprkkr.physics.lattice_data.Pearson attribute) Pearson (class in ase2sprkkr.physics.lattice_data) pearsons (ase2sprkkr.physics.lattice_data.Pearson attribute) periodic_table() (in module ase2sprkkr.physics.atomic_data) phagen() (ase2sprkkr.sprkkr.calculator.SPRKKR method) plot() (ase2sprkkr.gui.plot.Multiplot method) (ase2sprkkr.output_files.definitions.bsf.BSFOutputFile method) (ase2sprkkr.output_files.definitions.dos.DOS method) (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method) (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) (ase2sprkkr.output_files.definitions.rat.RATOutputFile method) (ase2sprkkr.output_files.definitions.spc.ARPESOutputFile method) (ase2sprkkr.outputs.readers.scf.ScfResult method) (ase2sprkkr.outputs.result_options.OutputFileOption method) (in module ase2sprkkr.output_files.definitions.rat) plot_iterations() (in module ase2sprkkr.outputs.readers.scf) plot_parameters (ase2sprkkr.output_files.definitions.bsf.BSFOutputFile attribute) (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile attribute) (ase2sprkkr.output_files.definitions.rat.RATOutputFile attribute) (ase2sprkkr.output_files.output_files.OutputFile attribute) PlottableValue (class in ase2sprkkr.outputs.readers.scf) plotting_function() (in module ase2sprkkr.gui.plot)

positions (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property) positions_scaled (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) postfix (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute) potential (ase2sprkkr.input_parameters.input_parameters.InputParameters property) (ase2sprkkr.output_files.output_files.OutputFile property) (ase2sprkkr.outputs.task_result.TaskResult property) (ase2sprkkr.sprkkr.atomic_types.AtomicType property) (ase2sprkkr.sprkkr.calculator.SPRKKR property) (ase2sprkkr.sprkkr.sites.Site property) (ase2sprkkr.sprkkr.sites.SiteType property) (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property) Potential (class in ase2sprkkr.potentials.potentials) potential_barrier (ase2sprkkr.outputs.readers.spec.SpecResult property) potential_definition (ase2sprkkr.potentials.potentials.Potential attribute) (in module ase2sprkkr.potentials.definitions.potential) potential_file (ase2sprkkr.sprkkr.calculator.SPRKKR attribute) potential_filename (ase2sprkkr.output_files.output_files.OutputFile property) (ase2sprkkr.outputs.readers.scf.ScfResult property) (ase2sprkkr.outputs.task_result.TaskResult property) potential_object (ase2sprkkr.sprkkr.calculator.SPRKKR property) PotentialDefinition (class in ase2sprkkr.potentials.potential_definitions) PotentialSection (class in ase2sprkkr.potentials.definitions.sections.potential) (class in ase2sprkkr.potentials.potential_sections) PotentialSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.potential) PotentialSectionTrait (class in ase2sprkkr.potentials.potential_sections) PotentialsSection (class in ase2sprkkr.potentials.definitions.sections.potential) PotSectionDefinition (class in ase2sprkkr.potentials.potential_definitions) PotValueDefinition (class in ase2sprkkr.potentials.potential_definitions) prefix (ase2sprkkr.common.grammar_types.grammar_type.GrammarType attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileValueDefinition attribute) (ase2sprkkr.outputs.output_definitions.OutputValueDefinition attribute) (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSectionDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotValueDefinition attribute) Prefixed (class in ase2sprkkr.common.grammar_types.data) prepare_grammar() (ase2sprkkr.common.configuration_definitions.Switch method) pretty_symbols() (in module ase2sprkkr.ase.symbols) primary_atomic_number (ase2sprkkr.sprkkr.occupations.Occupation property) (ase2sprkkr.sprkkr.sites.Site property) (ase2sprkkr.sprkkr.sites.SiteType property) primary_atomic_type (ase2sprkkr.sprkkr.occupations.Occupation property) primary_symbol (ase2sprkkr.sprkkr.occupations.Occupation property) (ase2sprkkr.sprkkr.sites.Site property) (ase2sprkkr.sprkkr.sites.SiteType property) print() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) print_find_empty_spheres_program() (in module ase2sprkkr.bindings.xband.spheres_debug) print_output (ase2sprkkr.sprkkr.calculator.SPRKKR property) process_input_parameters_definition() (in module ase2sprkkr.common.doc) process_runner() (ase2sprkkr.input_parameters.input_parameters.InputParameters method) ProcessOutputParser (class in ase2sprkkr.common.process_output_reader) promote_ase_atoms() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms static method) (in module ase2sprkkr) property_label (ase2sprkkr.potentials.definitions.sections.charge.ChargesSection attribute) (ase2sprkkr.potentials.definitions.sections.potential.PotentialsSection attribute) (ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection property) property_name (ase2sprkkr.potentials.definitions.sections.charge.ChargesSection attribute) (ase2sprkkr.potentials.definitions.sections.moments.MomentsSection attribute) (ase2sprkkr.potentials.definitions.sections.potential.PotentialsSection attribute) publish_upload() (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method) Python (class in ase2sprkkr.gui.shell)

Q

QString (class in ase2sprkkr.common.grammar_types.basic)

qstring (in module ase2sprkkr.common.grammar_types.basic)

R

r1 (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property) RadialCharge (class in ase2sprkkr.sprkkr.radial) RadialPotential (class in ase2sprkkr.sprkkr.radial) RadialValue (class in ase2sprkkr.sprkkr.radial) raise_counter() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfoBlock method) RATDefinition (class in ase2sprkkr.output_files.definitions.rat) RATOutputFile (class in ase2sprkkr.output_files.definitions.rat) raw_value (ase2sprkkr.sprkkr.radial.RadialValue property) RawData (class in ase2sprkkr.common.grammar_types.data) rbas (ase2sprkkr.physics.lattice_data.LatticeData property) read_commons() (ase2sprkkr.outputs.sprkkr_output_reader.SprKkrOutputParser method) read_data() (ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method) read_error() (ase2sprkkr.common.process_output_reader.ProcessOutputParser method) read_from_dict() (ase2sprkkr.common.container_definitions.ContainerDefinition method) read_from_file() (ase2sprkkr.common.configuration_containers.RootConfigurationContainer method) (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.process_output_reader.ProcessOutputParser method) (ase2sprkkr.outputs.task_result.KkrOutputReader method) (ase2sprkkr.potentials.potentials.Potential method) read_from_string() (ase2sprkkr.common.container_definitions.ContainerDefinition method) read_output() (ase2sprkkr.common.process_output_reader.ProcessOutputParser method) (ase2sprkkr.outputs.readers.default.DefaultOutputParser method) (ase2sprkkr.outputs.readers.jxc.JxcOutputParser method) (ase2sprkkr.outputs.readers.scf.ScfOutputParser method) (ase2sprkkr.outputs.readers.spec.SpecOutputParser method) read_output_file() (ase2sprkkr.common.process_output_reader.ProcessOutputParser method) read_output_from_file() (ase2sprkkr.input_parameters.input_parameters.InputParameters method) read_SPRKKR() (in module ase2sprkkr.ase.io) read_sprkkr() (in module ase2sprkkr.ase.io) ReadIoData (class in ase2sprkkr.sprkkr.io_data) readline() (ase2sprkkr.common.process_output_reader.AsyncioFileReader method) (in module ase2sprkkr.common.process_output_reader) readline_until() (in module ase2sprkkr.common.process_output_reader) readuntil() (ase2sprkkr.common.process_output_reader.AsyncioFileReader method) Real (class in ase2sprkkr.common.grammar_types.basic) real (in module ase2sprkkr.common.grammar_types.basic) real_name (ase2sprkkr.common.configuration_definitions.BaseDefinition property) (ase2sprkkr.common.configuration_definitions.Stub property) RealItemDefinition (class in ase2sprkkr.common.configuration_definitions) RealOrStars (class in ase2sprkkr.outputs.readers.scf) RealWithUnits (class in ase2sprkkr.common.grammar_types.basic) recognized_set_types (in module ase2sprkkr.common.grammar_types) (in module ase2sprkkr.common.grammar_types.grammar_type) recompute() (ase2sprkkr.sprkkr.spacegroup_info.RegionSpacegroupInfo method) (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method) (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfoBlock method) reference_system (ase2sprkkr.sprkkr.sites.Site property) reference_systems (ase2sprkkr.sprkkr.io_data.WriteIoData property) ReferenceSystem (class in ase2sprkkr.sprkkr.reference_systems) ReferenceSystemSection (class in ase2sprkkr.potentials.definitions.sections.reference_system) ReferenceSystemSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.reference_system) regions (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property) RegionSpacegroupInfo (class in ase2sprkkr.sprkkr.spacegroup_info) register() (ase2sprkkr.sprkkr.sites.SiteType method) (in module ase2sprkkr.ase.register) remesh() (ase2sprkkr.sprkkr.atomic_types.AtomicType method) (ase2sprkkr.sprkkr.occupations.Occupation method) (ase2sprkkr.sprkkr.sites.Site method) (ase2sprkkr.sprkkr.sites.SiteType method) remove() (ase2sprkkr.common.configuration_containers.CustomSection method) (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.options.CustomOption method) (ase2sprkkr.common.value_definitions.ValueDefinition method) remove_from_container() (ase2sprkkr.common.configuration_definitions.Switch method) remove_grammar_hook() (ase2sprkkr.common.configuration_definitions.BaseDefinition method) remove_member() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) remove_region() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) reorder_matrix() (in module ase2sprkkr.physics.lattice_data) REPEATED (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated attribute) repeated_class (ase2sprkkr.common.container_definitions.ContainerDefinition attribute) (ase2sprkkr.potentials.definitions.sections.charge.ChargeSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.moments.MomentsSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.potential.PotentialSectionDefinition attribute) RepeatedConfigurationContainer (class in ase2sprkkr.common.repeated_configuration_containers) RepeatedConfigurationSection (class in ase2sprkkr.sprkkr.configuration) RepeatedKey (class in ase2sprkkr.common.parsing_results) RepeatedKey.ResultClass (class in ase2sprkkr.common.parsing_results) RepeatedPotentialSection (class in ase2sprkkr.potentials.potential_sections) replace_type() (ase2sprkkr.sprkkr.occupations.Occupation method) (ase2sprkkr.sprkkr.occupations.SiteOccupation method) replace_whitechars() (in module ase2sprkkr.common.grammar) replacements (ase2sprkkr.sprkkr.calculator.FilenameTemplator attribute) requests (ase2sprkkr.bindings.nomad.nomad_api.NomadApi attribute) reset() (ase2sprkkr.potentials.custom_potential_section.CustomPotentialSection method) (ase2sprkkr.potentials.potential_sections.PotentialSectionTrait method) (ase2sprkkr.potentials.potentials.Potential method) (ase2sprkkr.sprkkr.sites.Site method) (ase2sprkkr.sprkkr.sites.SiteType method)

reset_sprkkr_potential() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) resolve_auto_dependencies() (ase2sprkkr.bindings.nomad.nomad.NomadArchive method) resolve_executable_suffix() (ase2sprkkr.input_parameters.input_parameters.InputParameters method) RestOfTheFile (class in ase2sprkkr.common.grammar_types.data) result (ase2sprkkr.common.options.Option property) Result (class in ase2sprkkr.common.parsing_results) result() (ase2sprkkr.common.parsing_results.ArrayKey.ResultClass method) (ase2sprkkr.common.parsing_results.Result method) (ase2sprkkr.common.process_output_reader.ProcessOutputParser method) result_class (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute) (ase2sprkkr.common.container_definitions.SectionDefinition attribute) (ase2sprkkr.common.generated_configuration_definitions.BaseGeneratedValueDefinition attribute) (ase2sprkkr.common.value_definitions.ValueDefinition attribute) (ase2sprkkr.configuration.ConfigFileDefinition attribute) (ase2sprkkr.configuration.ConfigValueDefinition attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputSectionDefinition attribute) (ase2sprkkr.output_files.definitions.bsf.BSFDefinition attribute) (ase2sprkkr.output_files.definitions.dos.DOSDefinition attribute) (ase2sprkkr.output_files.definitions.jxc.JXCOutputFileDefinition attribute) (ase2sprkkr.output_files.definitions.rat.RATDefinition attribute) (ase2sprkkr.output_files.definitions.spc.ARPESDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute) (ase2sprkkr.outputs.readers.arpes.ArpesOutputReader attribute) (ase2sprkkr.outputs.readers.bsf.BsfOutputReader attribute) (ase2sprkkr.outputs.readers.default.DefaultOutputReader attribute) (ase2sprkkr.outputs.readers.dos.DosOutputReader attribute) (ase2sprkkr.outputs.readers.jxc.JxcOutputReader attribute) (ase2sprkkr.outputs.readers.scf.ScfOutputReader attribute) (ase2sprkkr.outputs.readers.spec.SpecOutputReader attribute) (ase2sprkkr.outputs.result_options.OutputFileDefinition attribute) (ase2sprkkr.potentials.definitions.sections.charge.ChargeSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.charge_moments.ChargeMomentsSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.global_system_parameter.GlobalSystemParameterDefinition attribute) (ase2sprkkr.potentials.definitions.sections.host_madelung_potential.HostMadelungPotentialSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.lattice.LatticeSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.magnetisation_direction.MagnetisationDirectionSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.mesh_information.MeshInformationSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.moments.MomentsSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.occupation.OccupationSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.potential.PotentialSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.scf_info.ScfInfoSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.sites.SitesSectionDefinition attribute) (ase2sprkkr.potentials.definitions.sections.types.TypesSectionDefinition attribute) (ase2sprkkr.potentials.potential_definitions.ASEArraySectionDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotentialDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute) (ase2sprkkr.sprkkr.configuration.ConfigurationSectionDefinition attribute) (ase2sprkkr.sprkkr.configuration.ConfigurationValueDefinition attribute) retrieve_token() (in module ase2sprkkr.tools.commands.nomad) rmt (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property) RootConfigurationContainer (class in ase2sprkkr.common.configuration_containers) roots() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline method) rotate() (in module ase2sprkkr.ase.build) rotations (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) run() (ase2sprkkr.outputs.task_result.KkrProcess method) (ase2sprkkr.sprkkr.calculator.SPRKKR method) (in module ase2sprkkr.tools.ase2sprkkr) (in module ase2sprkkr.tools.commands.config) (in module ase2sprkkr.tools.commands.example) (in module ase2sprkkr.tools.commands.info) (in module ase2sprkkr.tools.commands.k_path) (in module ase2sprkkr.tools.commands.nomad) (in module ase2sprkkr.tools.commands.plot) (in module ase2sprkkr.tools.commands.run) (in module ase2sprkkr.tools.commands.shell) (in module ase2sprkkr.tools.commands.show_structure) (in module ase2sprkkr.tools.commands.test) (in module ase2sprkkr.tools.commands.uppasd) run_async() (ase2sprkkr.common.process_output_reader.ProcessOutputParser method) (ase2sprkkr.outputs.task_result.KkrProcess method) run_coro_sync() (in module ase2sprkkr.common.process_output_reader) run_example() (ase2sprkkr.gui.shell.Shell method) run_process() (ase2sprkkr.input_parameters.input_parameters.InputParameters method) run_sprkkr() (ase2sprkkr.common.init_tests.TestCase static method) (in module ase2sprkkr.common.init_tests) run_subprocess() (ase2sprkkr.common.process_output_reader.ProcessOutputParser method) run_uppasd() (ase2sprkkr.outputs.readers.jxc.JxcResult method) run_xband() (ase2sprkkr.sprkkr.calculator.SPRKKR method) runAsync() (ase2sprkkr.common.init_tests.TestCase static method) rws (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh property)

S

satisfy_regex() (ase2sprkkr.gui.examples.Example method) save() (ase2sprkkr.gui.shell.CommandlineShell method) (ase2sprkkr.gui.shell.JupyterLab method) (ase2sprkkr.outputs.result_options.OutputFileOption method) save_hook (ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition attribute) save_input() (ase2sprkkr.sprkkr.calculator.SPRKKR method) save_to_file() (ase2sprkkr.common.configuration.Configuration method) (ase2sprkkr.input_parameters.input_parameters.InputParameters method) (ase2sprkkr.potentials.potentials.Potential method) (ase2sprkkr.sprkkr.configuration.ConfigurationFile method) SCF (in module ase2sprkkr.input_parameters.definitions.sections) scf() (ase2sprkkr.sprkkr.calculator.SPRKKR method) ScfInfoSection (class in ase2sprkkr.potentials.definitions.sections.scf_info) ScfInfoSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.scf_info) ScfOutputParser (class in ase2sprkkr.outputs.readers.scf) ScfOutputReader (class in ase2sprkkr.outputs.readers.scf) ScfResult (class in ase2sprkkr.outputs.readers.scf) Section (class in ase2sprkkr.common.configuration_containers) (class in ase2sprkkr.configuration) section (in module ase2sprkkr.potentials.definitions.sections.charge) (in module ase2sprkkr.potentials.definitions.sections.charge_moments) (in module ase2sprkkr.potentials.definitions.sections.global_system_parameter) (in module ase2sprkkr.potentials.definitions.sections.host_madelung_potential) (in module ase2sprkkr.potentials.definitions.sections.lattice) (in module ase2sprkkr.potentials.definitions.sections.magnetisation_direction) (in module ase2sprkkr.potentials.definitions.sections.mesh_information) (in module ase2sprkkr.potentials.definitions.sections.moments) (in module ase2sprkkr.potentials.definitions.sections.occupation) (in module ase2sprkkr.potentials.definitions.sections.potential) (in module ase2sprkkr.potentials.definitions.sections.reference_system) (in module ase2sprkkr.potentials.definitions.sections.scf_info) (in module ase2sprkkr.potentials.definitions.sections.sites) (in module ase2sprkkr.potentials.definitions.sections.types) SectionAdaptor (class in ase2sprkkr.common.section_adaptors) SectionDefinition (class in ase2sprkkr.common.container_definitions) sections (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition property) SectionString (class in ase2sprkkr.potentials.custom_potential_section) Selector (class in ase2sprkkr.output_files.definitions.jxc) semiinfinite_system() (in module ase2sprkkr.sprkkr.build) Separator (class in ase2sprkkr.common.grammar_types.basic) (class in ase2sprkkr.output_files.output_files_definitions) (class in ase2sprkkr.potentials.potential_definitions) separator (in module ase2sprkkr.common.grammar_types.basic) separator_grammar() (in module ase2sprkkr.common.grammar) separator_pattern() (in module ase2sprkkr.common.grammar) separator_shifts() (ase2sprkkr.common.process_output_reader.AsyncioFileReader static method) separator_type (ase2sprkkr.output_files.output_files_definitions.BlankSeparator attribute) (ase2sprkkr.output_files.output_files_definitions.Separator attribute) (ase2sprkkr.potentials.potential_definitions.Separator attribute) SeparatorDefinition (class in ase2sprkkr.common.configuration_definitions) Sequence (class in ase2sprkkr.common.grammar_types.arrays) set() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.options.Option method) (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) (ase2sprkkr.gui.k_path.Arrow3D method) (ase2sprkkr.sprkkr.calculator.SPRKKR method) (ase2sprkkr.sprkkr.occupations.Occupation method) (ase2sprkkr.sprkkr.occupations.SiteOccupation method) set_atoms() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method) set_dangerous() (ase2sprkkr.common.options.Option method) set_file_type() (ase2sprkkr.outputs.result_options.OutputFilesSection method) set_from_atoms() (ase2sprkkr.input_parameters.definitions.sections.TauSection method) (ase2sprkkr.potentials.potentials.Potential method) (ase2sprkkr.sprkkr.configuration.ConfigurationSectionTrait method) (ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType method) (ase2sprkkr.sprkkr.sprkkr_grammar_types.Site method) set_fullpot() (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh method) set_of_ids (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property) set_of_integers (in module ase2sprkkr.common.grammar_types.arrays) set_of_reals (in module ase2sprkkr.common.grammar_types.arrays) set_option() (ase2sprkkr.input_parameters.input_parameters.InputParameters method) set_permanent() (ase2sprkkr.configuration.ConfigurationOption method) set_potential_filename() (ase2sprkkr.output_files.output_files.OutputFile method) set_print_output() (ase2sprkkr.common.process_output_reader.ProcessOutputParser method) (ase2sprkkr.outputs.readers.scf.ScfOutputParser method) set_regions() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) set_sites() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) set_up_common_plot() (in module ase2sprkkr.gui.plot) SetOf (class in ase2sprkkr.common.grammar_types.arrays) setter (ase2sprkkr.common.generated_configuration_definitions.GeneratedValueDefinition property) setter() (ase2sprkkr.common.decorators.cached_property method) (ase2sprkkr.common.generated_configuration_definitions.Length method) (ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method)

shape (ase2sprkkr.output_files.definitions.dos.DOS property) shared_ids_with() (ase2sprkkr.sprkkr.atoms_region.AtomsRegion method) Shell (class in ase2sprkkr.gui.shell) shift() (in module ase2sprkkr.ase.build) shoenflies_symbol (ase2sprkkr.physics.lattice_data.LatticeData property) short_docstring (ase2sprkkr.gui.examples.Example property) show() (ase2sprkkr.common.configuration.Configuration method) single_plot() (in module ase2sprkkr.gui.plot) singleton (ase2sprkkr.common.configuration_definitions.Ignored attribute) site (ase2sprkkr.sprkkr.occupations.Occupation property) Site (class in ase2sprkkr.sprkkr.sites) (class in ase2sprkkr.sprkkr.sprkkr_grammar_types) site_type (ase2sprkkr.sprkkr.sites.Site property) site_type_copier() (in module ase2sprkkr.sprkkr.spacegroup_info) site_type_index() (ase2sprkkr.output_files.definitions.CommonOutputFile method) (ase2sprkkr.output_files.output_files.CommonOutputFile method) site_types (ase2sprkkr.sprkkr.io_data.WriteIoData property) SiteOccupation (class in ase2sprkkr.sprkkr.occupations) SitePropertyProxy (class in ase2sprkkr.sprkkr.sites) sites (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property) (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property) SITES (in module ase2sprkkr.input_parameters.definitions.sections) sites_array_name (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms attribute) SitesSection (class in ase2sprkkr.potentials.definitions.sections.sites) SitesSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.sites) SiteType (class in ase2sprkkr.sprkkr.sites) SkipToRegex (class in ase2sprkkr.common.grammar) slice (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property) solve() (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline method) source() (ase2sprkkr.common.generated_configuration_definitions.NumpyViewDefinition method) (ase2sprkkr.gui.examples.Example method) spacegroup_info (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property) (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property) spacegroup_number() (ase2sprkkr.sprkkr.spacegroup_info.BaseSpacegroupInfo method) SpacegroupInfo (class in ase2sprkkr.sprkkr.spacegroup_info) SpacegroupInfoBlock (class in ase2sprkkr.sprkkr.spacegroup_info) spc (ase2sprkkr.outputs.readers.arpes.ArpesResult property) spc_filename (ase2sprkkr.outputs.readers.arpes.ArpesResult property) special_columns() (ase2sprkkr.common.grammar_types.arrays.Table method) SpecialColumn (class in ase2sprkkr.common.grammar_types.arrays) SpecOutputParser (class in ase2sprkkr.outputs.readers.spec) SpecOutputReader (class in ase2sprkkr.outputs.readers.spec) SpecResult (class in ase2sprkkr.outputs.readers.spec) spectral_data (ase2sprkkr.outputs.readers.spec.SpecResult property) spectrum_subject (ase2sprkkr.output_files.definitions.rat.RATOutputFile property) spglib_dataset() (in module ase2sprkkr.bindings.spglib) spglib_dataset_wrapper() (in module ase2sprkkr.bindings.spglib) spin_moment (ase2sprkkr.sprkkr.moments.Moments property) split_top_level_chunks() (in module ase2sprkkr.gui.shell) SPRKKR (class in ase2sprkkr.sprkkr.calculator) sprkkr_reader() (in module ase2sprkkr.ase.register) sprkkr_writer() (in module ase2sprkkr.ase.register) SPRKKRAtoms (class in ase2sprkkr.sprkkr.sprkkr_atoms) SprKkrOutputParser (class in ase2sprkkr.outputs.sprkkr_output_reader) stack() (in module ase2sprkkr.ase.build) (in module ase2sprkkr.sprkkr.build) start_potential (ase2sprkkr.outputs.readers.scf.ScfResult property) start_potential_filename (ase2sprkkr.outputs.readers.scf.ScfResult property) std_cached_property (in module ase2sprkkr.common.decorators) stop_the_process() (ase2sprkkr.common.process_output_reader.ProcessOutputParser method) (ase2sprkkr.outputs.task_result.KkrProcess method) store_permanent() (ase2sprkkr.configuration.ConfigurationOption method) store_value_permanent() (ase2sprkkr.configuration.Configuration method) str() (ase2sprkkr.common.grammar_types.basic.Flag method) STRCONST (in module ase2sprkkr.input_parameters.definitions.sections) String (class in ase2sprkkr.common.grammar_types.basic) string (in module ase2sprkkr.common.grammar_types.basic) string() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) structure_file_to_atoms() (in module ase2sprkkr.sprkkr.structure) Stub (class in ase2sprkkr.common.configuration_definitions) SubKey (class in ase2sprkkr.common.parsing_results) SuspiciousValueWarning Switch (class in ase2sprkkr.common.configuration_definitions) switch() (in module ase2sprkkr.common.configuration_definitions) switch_value() (ase2sprkkr.common.configuration_definitions.Switch method) symbol (ase2sprkkr.sprkkr.atomic_types.AtomicType property) symbols (ase2sprkkr.bindings.nomad.nomad.NomadEntry property) (ase2sprkkr.sprkkr.atoms_region.AtomsRegion property) symbols4 (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) symmetry (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms property) sysfile_content() (in module ase2sprkkr.sprkkr.sysfile) system_formula (ase2sprkkr.output_files.definitions.rat.RATOutputFile property)

T

Table (class in ase2sprkkr.common.grammar_types.arrays) tag_sites() (in module ase2sprkkr.bindings.spglib) task() (ase2sprkkr.bindings.nomad.nomad.NomadEntry method) TASK() (in module ase2sprkkr.input_parameters.definitions.sections) task_name (ase2sprkkr.bindings.nomad.nomad.NomadEntry property) (ase2sprkkr.input_parameters.input_parameters.InputParameters property) (ase2sprkkr.outputs.task_result.TaskResult property) TaskResult (class in ase2sprkkr.outputs.task_result) TAU (in module ase2sprkkr.input_parameters.definitions.sections) TauSection (class in ase2sprkkr.input_parameters.definitions.sections) temporary_dir() (ase2sprkkr.common.init_tests.TestCase method) TestCase (class in ase2sprkkr.common.init_tests) testfce() (in module ase2sprkkr.common.init_tests) to_atomic_type() (ase2sprkkr.sprkkr.atomic_types.AtomicType class method) to_dict() (ase2sprkkr.common.configuration.Configuration method) (ase2sprkkr.common.parsing_results.Values method) (ase2sprkkr.sprkkr.occupations.Occupation method) (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method) to_occupation() (ase2sprkkr.sprkkr.occupations.Occupation static method) to_string() (ase2sprkkr.common.configuration.Configuration method) to_tuple() (ase2sprkkr.sprkkr.atomic_types.AtomicType method) (ase2sprkkr.sprkkr.occupations.Occupation method) (ase2sprkkr.sprkkr.radial_meshes.ExponentialMesh method) (ase2sprkkr.sprkkr.radial_meshes.FullpotMesh method) (ase2sprkkr.sprkkr.reference_systems.ReferenceSystem method) todict() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method) token() (in module ase2sprkkr.tools.commands.nomad) total_dos() (ase2sprkkr.output_files.definitions.dos.DOSOutputFile method)

total_occupation (ase2sprkkr.sprkkr.occupations.Occupation property) transform_grammar() (ase2sprkkr.common.grammar_types.arrays.Complex method) (ase2sprkkr.common.grammar_types.arrays.SetOf method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) translations (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) type (ase2sprkkr.common.generated_configuration_definitions.Length attribute) (ase2sprkkr.sprkkr.sprkkr_grammar_types.AtomicType attribute) (ase2sprkkr.sprkkr.sprkkr_grammar_types.Site attribute) type_eq_class (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) type_from_default_value() (in module ase2sprkkr.common.grammar_types.grammar_type) type_from_set_map (in module ase2sprkkr.common.grammar_types) type_from_type() (in module ase2sprkkr.common.grammar_types.grammar_type) type_from_type_map (ase2sprkkr.common.value_definitions.ValueDefinition attribute) (ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileValueDefinition attribute) (in module ase2sprkkr.common.grammar_types) type_from_value() (in module ase2sprkkr.common.grammar_types.grammar_type) type_name (ase2sprkkr.common.grammar_types.basic.BaseBool attribute) (ase2sprkkr.common.grammar_types.basic.Date attribute) type_of_dangerous (ase2sprkkr.input_parameters.input_parameters_definitions.InputValueDefinition attribute) (ase2sprkkr.output_files.output_files_definitions.OutputFileValueDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotValueDefinition attribute) type_validation() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) TypedGrammarType (class in ase2sprkkr.common.grammar_types.grammar_type) types (ase2sprkkr.sprkkr.io_data.WriteIoData property) types_alternatives (in module ase2sprkkr.common.alternative_types) TypesSection (class in ase2sprkkr.potentials.definitions.sections.types) TypesSectionDefinition (class in ase2sprkkr.potentials.definitions.sections.types)

U

unique_indexes() (ase2sprkkr.common.unique_values.UniqueValuesMapping method) unique_items() (ase2sprkkr.common.unique_values.UniqueValuesMapping method) unique_mapping() (in module ase2sprkkr.sprkkr.io_data) UniqueListSection (class in ase2sprkkr.potentials.potential_sections) UniqueValuesMapping (class in ase2sprkkr.common.unique_values) unit_strings (ase2sprkkr.common.grammar_types.basic.BaseRealWithUnits property) units (ase2sprkkr.common.grammar_types.basic.Energy attribute) unknown_output_file_definition (ase2sprkkr.output_files.definitions.OutputFile attribute) (ase2sprkkr.output_files.output_files.CommonOutputFile attribute) (ase2sprkkr.output_files.output_files.OutputFile attribute) UnknownDataValue (class in ase2sprkkr.output_files.definitions) (class in ase2sprkkr.output_files.output_files) unregister() (ase2sprkkr.sprkkr.sites.Site method) (ase2sprkkr.sprkkr.sites.SiteType method) Unsigned (class in ase2sprkkr.common.grammar_types.basic)

unsigned (in module ase2sprkkr.common.grammar_types.basic) up (ase2sprkkr.sprkkr.radial.RadialPotential property) update_atomic_number() (ase2sprkkr.sprkkr.sites.Site method) (ase2sprkkr.sprkkr.sites.SiteType method) update_atoms() (ase2sprkkr.potentials.potentials.Potential method) (ase2sprkkr.sprkkr.io_data.ReadIoData method) (ase2sprkkr.sprkkr.sites.SiteType method) update_primary_atomic_number() (ase2sprkkr.sprkkr.occupations.Occupation method) update_sites_from_symbols() (ase2sprkkr.sprkkr.sprkkr_atoms.SPRKKRAtoms method) update_spacegroup_kinds() (ase2sprkkr.sprkkr.spacegroup_info.SpacegroupInfo method) upload() (ase2sprkkr.bindings.nomad.nomad_api.NomadApi method) (in module ase2sprkkr.tools.commands.nomad) used_in_definition() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) used_site_type_copier() (in module ase2sprkkr.sprkkr.spacegroup_info) user_preferences_file() (in module ase2sprkkr.configuration)

V

V (in module ase2sprkkr.configuration) vacuum_like() (in module ase2sprkkr.sprkkr.build) valence_electrons() (in module ase2sprkkr.physics.atomic_data) validate() (ase2sprkkr.common.configuration.Configuration method) (ase2sprkkr.common.container_definitions.ContainerDefinition method) (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) (ase2sprkkr.common.value_definitions.ValueDefinition method) (ase2sprkkr.potentials.definitions.sections.lattice.LatticeSectionDefinition method) (ase2sprkkr.potentials.definitions.sections.reference_system.ReferenceSystemSectionDefinition method) validate_data() (ase2sprkkr.output_files.definitions.rat.RATOutputFile method) validate_parse() (ase2sprkkr.common.generated_configuration_definitions.Length method) validate_section (ase2sprkkr.common.configuration_definitions.BaseDefinition attribute) validate_section() (ase2sprkkr.common.configuration_containers.ConfigurationContainer method) (ase2sprkkr.common.generated_configuration_definitions.Length method) validate_type() (ase2sprkkr.common.value_definitions.ValueDefinition method) validate_warning() (ase2sprkkr.common.configuration_definitions.RealItemDefinition method) ValidateKey (class in ase2sprkkr.common.parsing_results) value (ase2sprkkr.common.lazy_string.LazyString property) value_and_changed() (ase2sprkkr.common.options.Option method)

value_label() (ase2sprkkr.outputs.result_options.DataOutputOption method) (ase2sprkkr.outputs.result_options.OutputFileOption method) (ase2sprkkr.outputs.result_options.OutputOption method) value_name_format (ase2sprkkr.common.container_definitions.ContainerDefinition attribute) (ase2sprkkr.common.value_definitions.ValueDefinition property) (ase2sprkkr.output_files.output_files_definitions.OutputFileDefinition attribute) (ase2sprkkr.potentials.potential_definitions.PotSectionDefinition attribute) value_or_default() (ase2sprkkr.sprkkr.calculator.SPRKKR method) value_to_class_id (ase2sprkkr.common.unique_values.UniqueValuesMapping attribute) ValueDefinition (class in ase2sprkkr.common.value_definitions) ValueModifier (class in ase2sprkkr.common.value_definitions) values (ase2sprkkr.common.container_definitions.SectionDefinition property) Values (class in ase2sprkkr.common.parsing_results) values() (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) values_of() (ase2sprkkr.common.repeated_configuration_containers.RepeatedConfigurationContainer method) verbatim() (in module ase2sprkkr.common.doc) verbose (ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs attribute) view() (in module ase2sprkkr.ase.visualise) VirtualDefinition (class in ase2sprkkr.common.configuration_definitions) vt (ase2sprkkr.sprkkr.radial.RadialPotential property)

W

warnings_from_here() (in module ase2sprkkr.common.decorators) White (class in ase2sprkkr.common.grammar) winger_seitz_radii (in module ase2sprkkr.physics.winger_seitz_radii) WITH_DEFAULT (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Numbering attribute) with_token() (in module ase2sprkkr.bindings.nomad.nomad_api) workflow() (ase2sprkkr.bindings.nomad.nomad.NomadArchive method) write() (ase2sprkkr.common.grammar_types.grammar_type.GrammarType method) (ase2sprkkr.common.value_definitions.ValueDefinition method) (ase2sprkkr.potentials.custom_potential_section.SectionString method) write_data() (ase2sprkkr.potentials.definitions.sections.moments.MomentsSection method) (ase2sprkkr.potentials.potential_sections.AtomicTypePotentialSection method) write_dmfile() (in module ase2sprkkr.bindings.uppasd) write_inpsd_file() (in module ase2sprkkr.bindings.uppasd) write_jfile() (in module ase2sprkkr.bindings.uppasd)

write_last_delimiter (ase2sprkkr.common.container_definitions.ConfigurationRootDefinition attribute) (ase2sprkkr.common.container_definitions.ContainerDefinition attribute) write_mom_file() (in module ase2sprkkr.bindings.uppasd) write_name() (ase2sprkkr.common.value_definitions.ValueDefinition method) write_pos_file() (in module ase2sprkkr.bindings.uppasd) write_SPRKKR() (in module ase2sprkkr.ase.io) write_sprkkr() (in module ase2sprkkr.ase.io) write_sysfile() (in module ase2sprkkr.sprkkr.sysfile) write_uppasd_file() (ase2sprkkr.output_files.definitions.jxc.JXCOutputFile method) write_uppasd_files() (ase2sprkkr.outputs.readers.jxc.JxcResult method) write_value() (ase2sprkkr.common.options.DangerousValue method) (ase2sprkkr.common.value_definitions.ValueDefinition method) WriteIoData (class in ase2sprkkr.sprkkr.io_data) written_name (ase2sprkkr.common.configuration_definitions.RealItemDefinition attribute)

X

x (ase2sprkkr.sprkkr.radial_meshes.Mesh.CubicSpline attribute) xband_data() (ase2sprkkr.physics.lattice_data.Pearson method)

xc() (in module ase2sprkkr.input_parameters.definitions.sections) xray_edge (ase2sprkkr.output_files.definitions.rat.RATOutputFile property)

Y

YES (ase2sprkkr.common.configuration_definitions.BaseDefinition.Repeated.Numbering attribute)

Z

zero_data() (ase2sprkkr.common.grammar_types.arrays.Table method)

zipp() (in module ase2sprkkr.tools.commands.nomad) zr (ase2sprkkr.sprkkr.radial.RadialPotential property)