Source code documentation¶
- Visualisation and Plotting
- Fleur specific Plotting
- KKR specific Plotting
- General Plotting
FNestedPlotParameters()Plotterensure_plotter_consistency()ColumnDataSourceWrapperPlotDataPlotDataIteratornormalize_list_or_array()process_data_arguments()exclude_points()get_special_kpoint_ticks()mpl_single_line_or_area()PlotBackendbands()dos()get_help()get_plotter()line()load_defaults()reset_defaults()save_defaults()scatter()set_default_backend()set_defaults()show_defaults()spinpol_bands()spinpol_dos()- Matplotlib
- Bokeh
- Calculation tools
CFCalculationCFCalculation.denNormCFCalculation.from_arrays()CFCalculation.get_charge_density()CFCalculation.get_coefficients()CFCalculation.get_potentials()CFCalculation.interpolate()CFCalculation.nonzero_coefficients_lmCFCalculation.performIntegration()CFCalculation.readCDN()CFCalculation.readPot()CFCalculation.read_charge_density()CFCalculation.read_potential()CFCalculation.spin_polarizedCFCalculation.stevens_prefactor()CFCalculation.validate()
CFCoefficientplot_crystal_field_calculation()plot_crystal_field_potential()GreensFunctionGreensFunction.energy_dependence()GreensFunction.energy_dependence_full_matrix()GreensFunction.fromFile()GreensFunction.get_coefficient()GreensFunction.moment()GreensFunction.nspinsGreensFunction.occupation()GreensFunction.to_global_frame()GreensFunction.to_local_frame()GreensFunction.to_m_index()GreensFunction.to_spin_indices()GreensFunction.trace_energy_dependence()
GreensfElementcolorsintersite_shell_indices()intersite_shells()intersite_shells_from_file()listElements()printElements()select_element_indices()select_elements()select_elements_from_file()calculate_heisenberg_j0()calculate_heisenberg_jij()calculate_heisenberg_tensor()calculate_hybridization()decompose_jij_tensor()heisenberg_reciprocal()
- IO helper functions and file parsers
- KKR related IO
kkrparamsread_shapefun()check_error_category()get_kmeshinfo()get_lattice_vectors()get_natom()get_noco_rms()get_nspin()get_orbmom()get_rms()get_single_particle_energies()get_spinmom_per_atom()parse_array_float()parse_kkr_outputfile()use_BdG()use_newsosol()check_voronoi_output()get_valence_min()parse_voronoi_output()KkrimpParserFunctions
- Fleur related IO
- General HDF5 parser
AttribTransformationHDF5LimitedTransformationHDF5ReaderHDF5RecipeHDF5TransformationTransformationbands_recipe_format()dos_recipe_format()get_fleur_bands_specific_weights()FHDF5TransformationErroradd_partial_sums()add_partial_sums_fixed()apply_lambda()attributes()calculate_norm()convert_to_complex_array()convert_to_str()cumulative_sum()flatten_array()get_all_child_datasets()get_attribute()get_first_element()get_name()get_shape()hdf5_transformation()index_dataset()merge_subgroup_datasets()move_to_memory()multiply_array()multiply_by_attribute()multiply_scalar()periodic_elements()repeat_array()repeat_array_by_attribute()shift_by_attribute()shift_dataset()slice_dataset()split_array()stack_datasets()sum_over_dict_entries()tile_array()tile_array_by_attribute()
- Definition of default parsing tasks for fleur out.xml
- KKR related IO
- Commandline interface (CLI)
- Utility Functions/Classes
- Custom Datatypes
- Common XML utility
Tabs_to_rel_xpath()add_tag()check_complex_xpath()clear_xml()contains_tag()eval_xpath()get_inpgen_comments()get_xml_attribute()is_valid_tag()normalize_xmllike()process_xpath_argument()readd_inpgen_comments()reverse_xinclude()serialize_xml_objects()split_off_attrib()split_off_tag()validate_xml()convert_fleur_electronconfig()convert_fleur_lo()convert_from_fortran_bool()convert_from_fortran_complex()convert_from_xml()convert_from_xml_explicit()convert_from_xml_single_values()convert_str_version_number()convert_to_fortran_bool()convert_to_xml()convert_to_xml_explicit()convert_to_xml_single_values()FilterTypeXPathBuilder
- XML Setter functions
add_number_to_attrib()add_number_to_first_attrib()clone_species()create_tag()delete_att()delete_tag()replace_tag()set_atomgroup()set_atomgroup_label()set_attrib_value()set_complex_tag()set_first_attrib_value()set_first_text()set_inpchanges()set_kpath()set_kpath_max4()set_kpointlist()set_kpointlist_max4()set_kpointmesh()set_kpointpath()set_nkpts()set_nkpts_max4()set_simple_tag()set_species()set_species_label()set_text()set_xcfunctional()shift_value()shift_value_species_label()switch_kpointset()switch_kpointset_max4()switch_species()switch_species_label()LDAUElementalign_nmmpmat_to_sqa()rotate_nmmpmat()set_nmmpmat()validate_nmmpmat()eval_xpath_create()xml_add_number_to_attrib()xml_add_number_to_first_attrib()xml_create_tag_schema_dict()xml_set_attrib_value()xml_set_complex_tag()xml_set_first_attrib_value()xml_set_first_text()xml_set_simple_tag()xml_set_text()xml_create_tag()xml_delete_att()xml_delete_tag()xml_replace_tag()xml_set_attrib_value_no_create()xml_set_text_no_create()
- XML Getter functions
get_cell()get_fleur_modes()get_kpoints_data()get_kpointsdata()get_kpointsdata_max4()get_nkpts()get_nkpts_max4()get_parameter_data()get_parameterdata()get_relaxation_information()get_relaxation_information_pre029()get_special_kpoints()get_special_kpoints_max4()get_structure_data()get_structuredata()get_symmetry_information()
- Basic IO helper functions
AtomSiteProperties_TVectorTypeabs_to_rel()abs_to_rel_f()angles_to_vec()camel_to_snake()convert_to_fortran()convert_to_fortran_string()convert_to_pystd()fac()filter_out_empty_dict_entries()find_symmetry_relation()get_corestates_from_potential()get_ef_from_potfile()get_highest_core_state()get_outfile_txt()get_pauli_matrix()get_spin_rotation()get_wigner_matrix()interpolate_dos()is_sequence()open_general()rel_to_abs()rel_to_abs_f()skipHeader()vec_to_angles()h5dump()hdfList()read_groups()read_hdf_simple()
- Logging Utility
- Fleur parser utility
attrib_exists()ensure_relaxation_xinclude()eval_simple_xpath()evaluate_attribute()evaluate_parent_tag()evaluate_single_value_tag()evaluate_tag()evaluate_text()get_number_of_nodes()read_constants()reverse_xinclude()tag_exists()MissingConstantcalculate_expression()calculate_expression_partial()evaluate_bracket()get_first_number()get_first_string()calculate_total_magnetic_moment()calculate_walltime()convert_forces()convert_htr_to_ev()convert_ldahia_definitions()convert_ldau_definitions()convert_relax_info()convert_fleur_config_to_econfig()get_coreconfig()get_econfig()rek_econ()
- Basic Fleur Schema parser functions
AttributeTypeIncompatibleSchemaVersionsInputSchemaDictNoPathFoundNoUniquePathFoundOutputSchemaDictSchemaDictlist_available_versions()schema_dict_version_dispatch()AttributeTypeTagInfoconvert_str_version_number()eval_single_string_attribute()extract_attribute_types()extract_text_types()get_basic_types()get_input_tag()get_iteration_tags()get_omittable_tags()get_other_attribs()get_root_tag()get_tag_info()get_tag_paths()get_text_tags()get_unique_attribs()get_unique_path_attribs()type_order()
- Defined constants