Index

A

abs_to_rel() (in module masci_tools.io.common_functions) abs_to_rel_f() (in module masci_tools.io.common_functions) abs_to_rel_xpath() (in module masci_tools.util.xml.common_functions) add_fleur_schema() (in module masci_tools.io.parsers.fleur.fleur_schema) add_number_to_attrib() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) add_number_to_first_attrib() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) add_parameter() (masci_tools.vis.Plotter method) add_partial_sums() (in module masci_tools.io.parsers.hdf5.transforms) add_partial_sums_fixed() (in module masci_tools.io.parsers.hdf5.transforms) add_task() (masci_tools.util.parse_tasks.ParseTasks method) add_task_list() (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) angles_to_vec() (in module masci_tools.io.common_functions) append() (masci_tools.util.lockable_containers.LockableList method)

apply_lambda() (in module masci_tools.io.parsers.hdf5.transforms) apply_modifications() (masci_tools.io.fleurxmlmodifier.FleurXMLModifier class method) args (masci_tools.io.fleurxmlmodifier.ModifierTask attribute) (masci_tools.io.parsers.hdf5.reader.AttribTransformation attribute) (masci_tools.io.parsers.hdf5.reader.Transformation attribute) asymmetric_lorentz() (in module masci_tools.vis.plot_methods) asymmetric_lorentz_gauss_conv() (in module masci_tools.vis.plot_methods) asymmetric_lorentz_gauss_sum() (in module masci_tools.vis.plot_methods) atomDiff (masci_tools.tools.greensfunction.GreensfElement attribute) atomType (masci_tools.tools.greensfunction.GreensfElement attribute) atomTypep (masci_tools.tools.greensfunction.GreensfElement attribute) attrib_exists() (in module masci_tools.util.schema_dict_util) attrib_name (masci_tools.io.parsers.hdf5.reader.AttribTransformation attribute) AttribTransformation (class in masci_tools.io.parsers.hdf5.reader) attributes() (in module masci_tools.io.parsers.hdf5.transforms)

B

bands_recipe_format() (in module masci_tools.io.parsers.hdf5.recipes) barchart() (in module masci_tools.vis.plot_methods) bokeh_bands() (in module masci_tools.vis.bokeh_plots) bokeh_dos() (in module masci_tools.vis.bokeh_plots) bokeh_line() (in module masci_tools.vis.bokeh_plots)

bokeh_multi_scatter() (in module masci_tools.vis.bokeh_plots) bokeh_scatter() (in module masci_tools.vis.bokeh_plots) bokeh_spinpol_bands() (in module masci_tools.vis.bokeh_plots) bokeh_spinpol_dos() (in module masci_tools.vis.bokeh_plots) BokehPlotter (class in masci_tools.vis.bokeh_plotter)

C

calculate_expression() (in module masci_tools.util.fleur_calculate_expression) calculate_norm() (in module masci_tools.io.parsers.hdf5.transforms) calculate_total_magnetic_moment() (in module masci_tools.io.parsers.fleur.outxml_conversions) calculate_walltime() (in module masci_tools.io.parsers.fleur.outxml_conversions) camel_to_snake() (in module masci_tools.io.common_functions) CaseInsensitiveDict (class in masci_tools.util.case_insensitive_dict) CaseInsensitiveFrozenSet (class in masci_tools.util.case_insensitive_dict) CDF_voigt_profile() (in module masci_tools.vis.plot_methods) CFCalculation (class in masci_tools.tools.cf_calculation) CFCoefficient (class in masci_tools.tools.cf_calculation) change_XC_val_kkrimp() (masci_tools.io.kkr_params.kkrparams method) change_zoom() (in module masci_tools.vis.kkr_plot_shapefun) changes() (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) check_complex_xpath() (in module masci_tools.util.xml.common_functions) check_error_category() (in module masci_tools.io.parsers.kkrparser_functions) check_voronoi_output() (in module masci_tools.io.parsers.voroparser_functions) clear() (masci_tools.util.lockable_containers.LockableList method) clear_xml() (in module masci_tools.util.xml.common_functions) colormesh_plot() (in module masci_tools.vis.plot_methods) colors (class in masci_tools.tools.greensfunction) construct_corelevel_spectrum() (in module masci_tools.vis.plot_methods) contour (masci_tools.tools.greensfunction.GreensfElement attribute) convention (masci_tools.tools.cf_calculation.CFCoefficient attribute)

conversion_function() (in module masci_tools.util.parse_tasks_decorators) convert_attribute_to_xml() (in module masci_tools.util.xml.converters) convert_fleur_lo() (in module masci_tools.util.xml.converters) convert_forces() (in module masci_tools.io.parsers.fleur.outxml_conversions) convert_from_fortran_bool() (in module masci_tools.util.xml.converters) convert_ldau_definitions() (in module masci_tools.io.parsers.fleur.outxml_conversions) convert_relax_info() (in module masci_tools.io.parsers.fleur.outxml_conversions) convert_str_version_number() (in module masci_tools.util.xml.converters) convert_text_to_xml() (in module masci_tools.util.xml.converters) convert_to_complete_list() (masci_tools.vis.Plotter static method) convert_to_complex_array() (in module masci_tools.io.parsers.hdf5.transforms) convert_to_fortran() (in module masci_tools.io.common_functions) convert_to_fortran_bool() (in module masci_tools.util.xml.converters) convert_to_fortran_string() (in module masci_tools.io.common_functions) convert_to_pystd() (in module masci_tools.io.common_functions) convert_to_str() (in module masci_tools.io.parsers.hdf5.transforms) convert_total_energy() (in module masci_tools.io.parsers.fleur.outxml_conversions) convert_xml_attribute() (in module masci_tools.util.xml.converters) convert_xml_text() (in module masci_tools.util.xml.converters) create_inpschema_dict() (in module masci_tools.io.parsers.fleur.fleur_schema) create_outschema_dict() (in module masci_tools.io.parsers.fleur.fleur_schema) create_tag() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) cumulative_sum() (in module masci_tools.io.parsers.hdf5.transforms)

D

default_histogram() (in module masci_tools.vis.plot_methods) delete_att() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) delete_tag() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) determine_tasks() (masci_tools.util.parse_tasks.ParseTasks method) dict_of_lists_to_list_of_dicts() (masci_tools.vis.Plotter static method)

DictHandler (class in masci_tools.util.logging_util) difference() (masci_tools.util.case_insensitive_dict.CaseInsensitiveFrozenSet method) dispersionplot() (in module masci_tools.vis.kkr_plot_bandstruc_qdos) doniach_sunjic() (in module masci_tools.vis.plot_methods) dos_recipe_format() (in module masci_tools.io.parsers.hdf5.recipes) dosplot() (in module masci_tools.vis.kkr_plot_dos) draw_lines() (masci_tools.vis.matplotlib_plotter.MatplotlibPlotter method) draw_straight_lines() (masci_tools.vis.bokeh_plotter.BokehPlotter method)

E

emit() (masci_tools.util.logging_util.DictHandler method) energy_dependence() (masci_tools.tools.greensfunction.GreensFunction method) ensure_plotter_consistency() (in module masci_tools.vis) eval_simple_xpath() (in module masci_tools.util.schema_dict_util) eval_xpath() (in module masci_tools.util.xml.common_functions) eval_xpath_create() (in module masci_tools.util.xml.xml_setters_xpaths) evaluate_attribute() (in module masci_tools.util.schema_dict_util)

evaluate_bracket() (in module masci_tools.util.fleur_calculate_expression) evaluate_parent_tag() (in module masci_tools.util.schema_dict_util) evaluate_single_value_tag() (in module masci_tools.util.schema_dict_util) evaluate_tag() (in module masci_tools.util.schema_dict_util) evaluate_text() (in module masci_tools.util.schema_dict_util) extend() (masci_tools.util.lockable_containers.LockableList method) extract_attribute_types() (in module masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions)

F

fac() (in module masci_tools.io.common_functions) fill_keywords_to_inputfile() (masci_tools.io.kkr_params.kkrparams method) filter_out_empty_dict_entries() (in module masci_tools.io.common_functions) find_migration() (in module masci_tools.util.parse_tasks) flatten_array() (in module masci_tools.io.parsers.hdf5.transforms) FleurXMLModifier (class in masci_tools.io.fleurxmlmodifier) format_nmmpmat() (in module masci_tools.io.io_nmmpmat) freeze() (masci_tools.util.lockable_containers.LockableDict method) (masci_tools.util.lockable_containers.LockableList method)

fromFile() (masci_tools.tools.greensfunction.GreensFunction class method) fromList() (masci_tools.io.fleurxmlmodifier.FleurXMLModifier class method) fromPath() (masci_tools.io.parsers.fleur.fleur_schema.InputSchemaDict class method) (masci_tools.io.parsers.fleur.fleur_schema.OutputSchemaDict class method) fromVersion() (masci_tools.io.parsers.fleur.fleur_schema.InputSchemaDict class method) (masci_tools.io.parsers.fleur.fleur_schema.OutputSchemaDict class method) FSqdos2D() (in module masci_tools.vis.kkr_plot_FS_qdos)

G

gauss_one() (in module masci_tools.vis.plot_methods) gaussian() (in module masci_tools.vis.plot_methods) general_tasks (masci_tools.util.parse_tasks.ParseTasks property) get_all_child_datasets() (in module masci_tools.io.parsers.hdf5.transforms) get_all_mandatory() (masci_tools.io.kkr_params.kkrparams method) get_attrib_xpath() (in module masci_tools.util.schema_dict_util) (masci_tools.io.parsers.fleur.fleur_schema.schema_dict.SchemaDict method) get_attribute() (in module masci_tools.io.parsers.hdf5.transforms) get_avail_actions() (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) get_basic_elements() (in module masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions) get_basic_types() (in module masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions) get_bokeh_help() (in module masci_tools.vis.bokeh_plots) get_cell() (in module masci_tools.util.xml.xml_getters) get_corestates_from_potential() (in module masci_tools.io.common_functions) get_description() (masci_tools.io.kkr_params.kkrparams method) (masci_tools.vis.Plotter method) get_dict() (masci_tools.io.kkr_params.kkrparams method) (masci_tools.vis.Plotter method) get_ef_from_potfile() (in module masci_tools.io.common_functions) get_first_element() (in module masci_tools.io.parsers.hdf5.transforms) get_first_number() (in module masci_tools.util.fleur_calculate_expression) get_first_string() (in module masci_tools.util.fleur_calculate_expression) get_fleur_bands_specific_weights() (in module masci_tools.io.parsers.hdf5.recipes) get_fleur_modes() (in module masci_tools.util.xml.xml_getters) get_highest_core_state() (in module masci_tools.io.common_functions) get_input_tag() (in module masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions) get_KKRcalc_parameter_defaults() (masci_tools.io.kkr_params.kkrparams class method) get_kmeshinfo() (in module masci_tools.io.parsers.kkrparser_functions) get_kpoints_data() (in module masci_tools.util.xml.xml_getters) get_kpoints_data_max4() (in module masci_tools.util.xml.xml_getters) get_lattice_vectors() (in module masci_tools.io.parsers.kkrparser_functions) get_missing_keys() (masci_tools.io.kkr_params.kkrparams method) get_mpl_help() (in module masci_tools.vis.plot_methods) get_multiple_kwargs() (masci_tools.vis.Plotter method) get_name() (in module masci_tools.io.parsers.hdf5.transforms) get_natom() (in module masci_tools.io.parsers.kkrparser_functions)

get_nkpts() (in module masci_tools.util.xml.xml_getters) get_nkpts_max4() (in module masci_tools.util.xml.xml_getters) get_noco_rms() (in module masci_tools.io.parsers.kkrparser_functions) get_nspin() (in module masci_tools.io.parsers.kkrparser_functions) get_number_of_nodes() (in module masci_tools.util.schema_dict_util) get_omittable_tags() (in module masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions) get_orbmom() (in module masci_tools.io.parsers.kkrparser_functions) get_other_attribs() (in module masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions) get_parameter_data() (in module masci_tools.util.xml.xml_getters) get_relative_attrib_xpath() (in module masci_tools.util.schema_dict_util) get_relative_tag_xpath() (in module masci_tools.util.schema_dict_util) get_relaxation_information() (in module masci_tools.util.xml.xml_getters) get_relaxation_information_pre029() (in module masci_tools.util.xml.xml_getters) get_rms() (in module masci_tools.io.parsers.kkrparser_functions) get_root_tag() (in module masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions) get_set_values() (masci_tools.io.kkr_params.kkrparams method) get_shape() (in module masci_tools.io.parsers.hdf5.transforms) get_single_particle_energies() (in module masci_tools.io.parsers.kkrparser_functions) get_spinmom_per_atom() (in module masci_tools.io.parsers.kkrparser_functions) get_structure_data() (in module masci_tools.util.xml.xml_getters) get_tag_info() (in module masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions) (in module masci_tools.util.schema_dict_util) (masci_tools.io.parsers.fleur.fleur_schema.schema_dict.SchemaDict method) get_tag_paths() (in module masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions) get_tag_xpath() (in module masci_tools.util.schema_dict_util) (masci_tools.io.parsers.fleur.fleur_schema.schema_dict.SchemaDict method) get_type() (masci_tools.io.kkr_params.kkrparams method) get_unique_attribs() (in module masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions) get_unique_path_attribs() (in module masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions) get_unlocked() (masci_tools.util.lockable_containers.LockableDict method) (masci_tools.util.lockable_containers.LockableList method) get_valence_min() (in module masci_tools.io.parsers.voroparser_functions) get_value() (masci_tools.io.kkr_params.kkrparams method) get_wigner_matrix() (in module masci_tools.io.common_functions) get_xml_attribute() (in module masci_tools.util.xml.common_functions) GreensfElement (class in masci_tools.tools.greensfunction) GreensFunction (class in masci_tools.tools.greensfunction)

H

h5dump() (in module masci_tools.io.hdf5_util) hdf5_transformation() (in module masci_tools.io.parsers.hdf5.transforms) HDF5Reader (class in masci_tools.io.parsers.hdf5.reader)

hdfList() (in module masci_tools.io.hdf5_util) histogram() (in module masci_tools.vis.plot_methods) hyp2f2() (in module masci_tools.vis.plot_methods)

I

index_dataset() (in module masci_tools.io.parsers.hdf5.transforms) inp_version (masci_tools.io.parsers.fleur.fleur_schema.InputSchemaDict property) (masci_tools.io.parsers.fleur.fleur_schema.OutputSchemaDict property) InputSchemaDict (class in masci_tools.io.parsers.fleur.fleur_schema) inpxml_parser() (in module masci_tools.io.parsers.fleur) insert() (masci_tools.util.lockable_containers.LockableList method) interpolate_dos() (in module masci_tools.io.common_functions) intersection() (masci_tools.util.case_insensitive_dict.CaseInsensitiveFrozenSet method)

intersite_shells() (in module masci_tools.tools.greensfunction) is_mandatory() (masci_tools.io.kkr_params.kkrparams method) is_sequence() (in module masci_tools.io.common_functions) isdisjoint() (masci_tools.util.case_insensitive_dict.CaseInsensitiveFrozenSet method) issubset() (masci_tools.util.case_insensitive_dict.CaseInsensitiveFrozenSet method) issuperset() (masci_tools.util.case_insensitive_dict.CaseInsensitiveFrozenSet method) items() (masci_tools.io.kkr_params.kkrparams method) iteration_tasks (masci_tools.util.parse_tasks.ParseTasks property)

K

KkrimpParserFunctions (class in masci_tools.io.parsers.kkrimp_parser_functions) kkrparams (class in masci_tools.io.kkr_params)

kwargs (masci_tools.io.fleurxmlmodifier.ModifierTask attribute) (masci_tools.io.parsers.hdf5.reader.AttribTransformation attribute) (masci_tools.io.parsers.hdf5.reader.Transformation attribute)

L

l (masci_tools.tools.cf_calculation.CFCoefficient attribute) (masci_tools.tools.greensfunction.GreensfElement attribute) listElements() (in module masci_tools.tools.greensfunction) load_inpxml() (in module masci_tools.io.io_fleurxml) load_outxml() (in module masci_tools.io.io_fleurxml)

LockableDict (class in masci_tools.util.lockable_containers) LockableList (class in masci_tools.util.lockable_containers) LockContainer() (in module masci_tools.util.lockable_containers) lorentzian() (in module masci_tools.vis.plot_methods) lorentzian_one() (in module masci_tools.vis.plot_methods) lp (masci_tools.tools.greensfunction.GreensfElement attribute)

M

m (masci_tools.tools.cf_calculation.CFCoefficient attribute) masci_tools.io.common_functions module masci_tools.io.fleurxmlmodifier module masci_tools.io.hdf5_util module masci_tools.io.io_fleurxml module masci_tools.io.io_nmmpmat module masci_tools.io.kkr_params module masci_tools.io.kkr_read_shapefun_info module masci_tools.io.parsers.fleur module masci_tools.io.parsers.fleur.default_parse_tasks module masci_tools.io.parsers.fleur.fleur_schema module masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions module masci_tools.io.parsers.fleur.outxml_conversions module masci_tools.io.parsers.fleur.task_migrations module masci_tools.io.parsers.hdf5.reader module masci_tools.io.parsers.hdf5.recipes module masci_tools.io.parsers.hdf5.transforms module masci_tools.io.parsers.kkrimp_parser_functions module masci_tools.io.parsers.kkrparser_functions module masci_tools.io.parsers.voroparser_functions module masci_tools.tools.cf_calculation module masci_tools.tools.greensfunction module masci_tools.util.case_insensitive_dict module masci_tools.util.constants module masci_tools.util.fleur_calculate_expression module masci_tools.util.lockable_containers module masci_tools.util.logging_util module masci_tools.util.parse_tasks module masci_tools.util.parse_tasks_decorators module masci_tools.util.schema_dict_util module masci_tools.util.xml.common_functions module masci_tools.util.xml.converters module masci_tools.util.xml.xml_getters module masci_tools.util.xml.xml_setters_basic module masci_tools.util.xml.xml_setters_names module masci_tools.util.xml.xml_setters_nmmpmat module masci_tools.util.xml.xml_setters_xpaths module masci_tools.vis module masci_tools.vis.bokeh_plots module

masci_tools.vis.bokeh_plotter module masci_tools.vis.fleur module masci_tools.vis.kkr_plot_bandstruc_qdos module masci_tools.vis.kkr_plot_dos module masci_tools.vis.kkr_plot_FS_qdos module masci_tools.vis.kkr_plot_shapefun module masci_tools.vis.matplotlib_plotter module masci_tools.vis.plot_methods module MatplotlibPlotter (class in masci_tools.vis.matplotlib_plotter) migrate_033_to_031() (in module masci_tools.io.parsers.fleur.task_migrations) migrate_034_to_033() (in module masci_tools.io.parsers.fleur.task_migrations) ModifierTask (class in masci_tools.io.fleurxmlmodifier) modify_xmlfile() (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) module masci_tools.io.common_functions masci_tools.io.fleurxmlmodifier masci_tools.io.hdf5_util masci_tools.io.io_fleurxml masci_tools.io.io_nmmpmat masci_tools.io.kkr_params masci_tools.io.kkr_read_shapefun_info masci_tools.io.parsers.fleur masci_tools.io.parsers.fleur.default_parse_tasks masci_tools.io.parsers.fleur.fleur_schema masci_tools.io.parsers.fleur.fleur_schema.fleur_schema_parser_functions masci_tools.io.parsers.fleur.outxml_conversions masci_tools.io.parsers.fleur.task_migrations masci_tools.io.parsers.hdf5.reader masci_tools.io.parsers.hdf5.recipes masci_tools.io.parsers.hdf5.transforms masci_tools.io.parsers.kkrimp_parser_functions masci_tools.io.parsers.kkrparser_functions masci_tools.io.parsers.voroparser_functions masci_tools.tools.cf_calculation masci_tools.tools.greensfunction masci_tools.util.case_insensitive_dict masci_tools.util.constants masci_tools.util.fleur_calculate_expression masci_tools.util.lockable_containers masci_tools.util.logging_util masci_tools.util.parse_tasks masci_tools.util.parse_tasks_decorators masci_tools.util.schema_dict_util masci_tools.util.xml.common_functions masci_tools.util.xml.converters masci_tools.util.xml.xml_getters masci_tools.util.xml.xml_setters_basic masci_tools.util.xml.xml_setters_names masci_tools.util.xml.xml_setters_nmmpmat masci_tools.util.xml.xml_setters_xpaths masci_tools.vis masci_tools.vis.bokeh_plots masci_tools.vis.bokeh_plotter masci_tools.vis.fleur masci_tools.vis.kkr_plot_bandstruc_qdos masci_tools.vis.kkr_plot_dos masci_tools.vis.kkr_plot_FS_qdos masci_tools.vis.kkr_plot_shapefun masci_tools.vis.matplotlib_plotter masci_tools.vis.plot_methods move_to_memory() (in module masci_tools.io.parsers.hdf5.transforms) multi_scatter_plot() (in module masci_tools.vis.plot_methods) multiaxis_scatterplot() (in module masci_tools.vis.plot_methods) multiple_scatterplots() (in module masci_tools.vis.plot_methods) multiplot_moved() (in module masci_tools.vis.plot_methods) multiply_array() (in module masci_tools.io.parsers.hdf5.transforms) multiply_by_attribute() (in module masci_tools.io.parsers.hdf5.transforms) multiply_scalar() (in module masci_tools.io.parsers.hdf5.transforms)

N

name (masci_tools.io.fleurxmlmodifier.ModifierTask attribute) (masci_tools.io.parsers.hdf5.reader.AttribTransformation attribute) (masci_tools.io.parsers.hdf5.reader.Transformation attribute)

NestedPlotParameters() (in module masci_tools.vis) nLO (masci_tools.tools.greensfunction.GreensfElement attribute) nspins (masci_tools.tools.greensfunction.GreensFunction property) num_plots (masci_tools.vis.Plotter property)

O

onsite (masci_tools.tools.greensfunction.GreensfElement attribute) open_general() (in module masci_tools.io.common_functions) out_version (masci_tools.io.parsers.fleur.fleur_schema.OutputSchemaDict property)

OutParserLogAdapter (class in masci_tools.util.logging_util) OutputSchemaDict (class in masci_tools.io.parsers.fleur.fleur_schema) outxml_parser() (in module masci_tools.io.parsers.fleur)

P

parse_array_float() (in module masci_tools.io.parsers.kkrparser_functions) parse_kkr_outputfile() (in module masci_tools.io.parsers.kkrparser_functions) parse_kkrimp_outputfile() (masci_tools.io.parsers.kkrimp_parser_functions.KkrimpParserFunctions method) parse_voronoi_output() (in module masci_tools.io.parsers.voroparser_functions) ParseTasks (class in masci_tools.util.parse_tasks) perform_task() (masci_tools.util.parse_tasks.ParseTasks method) performIntegration() (masci_tools.tools.cf_calculation.CFCalculation method) periodic_elements() (in module masci_tools.io.parsers.hdf5.transforms) periodic_table_plot() (in module masci_tools.vis.bokeh_plots) plot_bands() (in module masci_tools.vis.plot_methods) plot_bands_and_dos() (in module masci_tools.vis.plot_methods) plot_certain_bands() (in module masci_tools.vis.plot_methods) plot_colortable() (in module masci_tools.vis.plot_methods) plot_convergence_results() (in module masci_tools.vis.bokeh_plots) (in module masci_tools.vis.plot_methods) plot_convergence_results_m() (in module masci_tools.vis.bokeh_plots) (in module masci_tools.vis.plot_methods) plot_convex_hull2d() (in module masci_tools.vis.bokeh_plots) (in module masci_tools.vis.plot_methods) plot_corelevel_spectra() (in module masci_tools.vis.plot_methods) plot_corelevels() (in module masci_tools.vis.plot_methods) plot_crystal_field_calculation() (in module masci_tools.tools.cf_calculation)

plot_crystal_field_potential() (in module masci_tools.tools.cf_calculation) plot_dos() (in module masci_tools.vis.plot_methods) plot_fleur_bands() (in module masci_tools.vis.fleur) plot_fleur_bands_characterize() (in module masci_tools.vis.fleur) plot_fleur_dos() (in module masci_tools.vis.fleur) plot_kwargs() (masci_tools.vis.bokeh_plotter.BokehPlotter method) (masci_tools.vis.matplotlib_plotter.MatplotlibPlotter method) plot_lattice_constant() (in module masci_tools.vis.plot_methods) plot_one_element_corelv() (in module masci_tools.vis.plot_methods) plot_relaxation_results() (in module masci_tools.vis.plot_methods) plot_residuen() (in module masci_tools.vis.plot_methods) plot_shapefun() (in module masci_tools.vis.kkr_plot_shapefun) plot_spinpol_bands() (in module masci_tools.vis.plot_methods) plot_spinpol_dos() (in module masci_tools.vis.plot_methods) Plotter (class in masci_tools.vis) pop() (masci_tools.util.lockable_containers.LockableList method) prefactor() (masci_tools.tools.cf_calculation.CFCalculation method) prepare_figure() (masci_tools.vis.bokeh_plotter.BokehPlotter method) prepare_plot() (masci_tools.vis.matplotlib_plotter.MatplotlibPlotter method) printElements() (in module masci_tools.tools.greensfunction) process() (masci_tools.util.logging_util.OutParserLogAdapter method) pseudo_voigt_profile() (in module masci_tools.vis.plot_methods)

R

read() (masci_tools.io.parsers.hdf5.reader.HDF5Reader method) read_constants() (in module masci_tools.util.schema_dict_util) read_groups() (in module masci_tools.io.hdf5_util) read_hdf_simple() (in module masci_tools.io.hdf5_util) read_keywords_from_inputcard() (masci_tools.io.kkr_params.kkrparams method) read_nmmpmat_block() (in module masci_tools.io.io_nmmpmat) read_shapefun() (in module masci_tools.io.kkr_read_shapefun_info) readCDN() (masci_tools.tools.cf_calculation.CFCalculation method) readPot() (masci_tools.tools.cf_calculation.CFCalculation method) register_migration() (in module masci_tools.util.parse_tasks_decorators) register_parsing_function() (in module masci_tools.util.parse_tasks_decorators) rel_to_abs() (in module masci_tools.io.common_functions) rel_to_abs_f() (in module masci_tools.io.common_functions) remove() (masci_tools.util.lockable_containers.LockableList method)

remove_added_parameters() (masci_tools.vis.Plotter method) remove_value() (masci_tools.io.kkr_params.kkrparams method) repeat_array() (in module masci_tools.io.parsers.hdf5.transforms) repeat_array_by_attribute() (in module masci_tools.io.parsers.hdf5.transforms) replace_tag() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) reset_bokeh_plot_defaults() (in module masci_tools.vis.bokeh_plots) reset_defaults() (masci_tools.vis.Plotter method) reset_mpl_plot_defaults() (in module masci_tools.vis.plot_methods) reset_parameters() (masci_tools.vis.Plotter method) reverse() (masci_tools.util.lockable_containers.LockableList method) reverse_xinclude() (in module masci_tools.util.xml.common_functions) rotate_nmmpmat() (in module masci_tools.util.xml.xml_setters_nmmpmat) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) rotate_nmmpmat_block() (in module masci_tools.io.io_nmmpmat)

S

save_plot() (masci_tools.vis.bokeh_plotter.BokehPlotter method) (masci_tools.vis.matplotlib_plotter.MatplotlibPlotter method) schema_dict_version_dispatch() (in module masci_tools.io.parsers.fleur.fleur_schema) SchemaDict (class in masci_tools.io.parsers.fleur.fleur_schema.schema_dict) selectOnsite() (in module masci_tools.tools.greensfunction) set_atomgroup() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_atomgroup_label() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_attrib_value() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_bokeh_plot_defaults() (in module masci_tools.vis.bokeh_plots) set_color_palette_by_num_plots() (masci_tools.vis.bokeh_plotter.BokehPlotter method) set_complex_tag() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_defaults() (masci_tools.vis.Plotter method) set_first_attrib_value() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_first_text() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_inpchanges() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_kpath() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_kpath_max4() (in module masci_tools.util.xml.xml_setters_names) set_kpointlist() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_kpointlist_max4() (in module masci_tools.util.xml.xml_setters_names) set_legend() (masci_tools.vis.bokeh_plotter.BokehPlotter method) set_limits() (masci_tools.vis.bokeh_plotter.BokehPlotter method) (masci_tools.vis.matplotlib_plotter.MatplotlibPlotter method) set_mpl_plot_defaults() (in module masci_tools.vis.plot_methods) set_multiple_values() (masci_tools.io.kkr_params.kkrparams method) set_nkpts() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_nkpts_max4() (in module masci_tools.util.xml.xml_setters_names) set_nmmpmat() (in module masci_tools.util.xml.xml_setters_nmmpmat) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_parameters() (masci_tools.vis.Plotter method)

set_scale() (masci_tools.vis.matplotlib_plotter.MatplotlibPlotter method) set_simple_tag() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_single_default() (masci_tools.vis.Plotter method) set_species() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_species_label() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_text() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) set_value() (masci_tools.io.kkr_params.kkrparams method) shift_by_attribute() (in module masci_tools.io.parsers.hdf5.transforms) shift_dataset() (in module masci_tools.io.parsers.hdf5.transforms) shift_value() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) shift_value_species_label() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) show_available_tasks() (masci_tools.util.parse_tasks.ParseTasks method) show_bokeh_plot_defaults() (in module masci_tools.vis.bokeh_plots) show_colorbar() (masci_tools.vis.matplotlib_plotter.MatplotlibPlotter method) show_legend() (masci_tools.vis.matplotlib_plotter.MatplotlibPlotter method) show_mpl_plot_defaults() (in module masci_tools.vis.plot_methods) single_plot (masci_tools.vis.Plotter property) single_scatterplot() (in module masci_tools.vis.plot_methods) skipHeader() (in module masci_tools.io.common_functions) slice_dataset() (in module masci_tools.io.parsers.hdf5.transforms) sphavg (masci_tools.tools.greensfunction.GreensfElement attribute) spin_down (masci_tools.tools.cf_calculation.CFCoefficient attribute) spin_up (masci_tools.tools.cf_calculation.CFCoefficient attribute) split_array() (in module masci_tools.io.parsers.hdf5.transforms) split_kkr_options() (masci_tools.io.kkr_params.kkrparams class method) split_off_attrib() (in module masci_tools.util.xml.common_functions) split_off_tag() (in module masci_tools.util.xml.common_functions) sum_over_dict_entries() (in module masci_tools.io.parsers.hdf5.transforms) sum_weights_over_atoms() (in module masci_tools.vis.fleur) surface_plot() (in module masci_tools.vis.plot_methods) switch_kpointset() (in module masci_tools.util.xml.xml_setters_names) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) switch_kpointset_max4() (in module masci_tools.util.xml.xml_setters_names) symmetric_difference() (masci_tools.util.case_insensitive_dict.CaseInsensitiveFrozenSet method)

T

tag_exists() (in module masci_tools.util.schema_dict_util) tile_array() (in module masci_tools.io.parsers.hdf5.transforms) tile_array_by_attribute() (in module masci_tools.io.parsers.hdf5.transforms) to_m_index() (masci_tools.tools.greensfunction.GreensFunction static method)

to_spin_indices() (masci_tools.tools.greensfunction.GreensFunction static method) trace_energy_dependence() (masci_tools.tools.greensfunction.GreensFunction method) Transformation (class in masci_tools.io.parsers.hdf5.reader) truncate_colormap() (masci_tools.vis.matplotlib_plotter.MatplotlibPlotter static method)

U

undo() (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) union() (masci_tools.util.case_insensitive_dict.CaseInsensitiveFrozenSet method) unit (masci_tools.tools.cf_calculation.CFCoefficient attribute)

update_to_kkrimp() (masci_tools.io.kkr_params.kkrparams method) update_to_voronoi() (masci_tools.io.kkr_params.kkrparams method) use_BdG() (in module masci_tools.io.parsers.kkrparser_functions) use_newsosol() (in module masci_tools.io.parsers.kkrparser_functions)

V

validate_nmmpmat() (in module masci_tools.util.xml.xml_setters_nmmpmat) validate_xml() (in module masci_tools.util.xml.common_functions)

vec_to_angles() (in module masci_tools.io.common_functions) voigt_profile() (in module masci_tools.vis.plot_methods)

W

waterfall_plot() (in module masci_tools.vis.plot_methods) write_nmmpmat() (in module masci_tools.io.io_nmmpmat)

write_nmmpmat_from_orbitals() (in module masci_tools.io.io_nmmpmat) write_nmmpmat_from_states() (in module masci_tools.io.io_nmmpmat)

X

xml_add_number_to_attrib() (in module masci_tools.util.xml.xml_setters_xpaths) xml_add_number_to_first_attrib() (in module masci_tools.util.xml.xml_setters_xpaths) xml_create_tag() (in module masci_tools.util.xml.xml_setters_basic) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) xml_create_tag_schema_dict() (in module masci_tools.util.xml.xml_setters_xpaths) xml_delete_att() (in module masci_tools.util.xml.xml_setters_basic) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) xml_delete_tag() (in module masci_tools.util.xml.xml_setters_basic) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) xml_replace_tag() (in module masci_tools.util.xml.xml_setters_basic) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method)

xml_set_attrib_value() (in module masci_tools.util.xml.xml_setters_xpaths) xml_set_attrib_value_no_create() (in module masci_tools.util.xml.xml_setters_basic) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method) xml_set_complex_tag() (in module masci_tools.util.xml.xml_setters_xpaths) xml_set_first_attrib_value() (in module masci_tools.util.xml.xml_setters_xpaths) xml_set_first_text() (in module masci_tools.util.xml.xml_setters_xpaths) xml_set_simple_tag() (in module masci_tools.util.xml.xml_setters_xpaths) xml_set_text() (in module masci_tools.util.xml.xml_setters_xpaths) xml_set_text_no_create() (in module masci_tools.util.xml.xml_setters_basic) (masci_tools.io.fleurxmlmodifier.FleurXMLModifier method)

Z

zoom_in() (in module masci_tools.vis.kkr_plot_shapefun)