Index A | B | C | D | E | F | G | H | I | K | M | N | O | P | Q | R | S | T | V | W A as_dict() (cp2kdata.cube.cube.Cp2kCube method) B basis_dir_name_converter() (in module cp2kdata.plots.test_plot) basis_dir_name_order() (in module cp2kdata.plots.test_plot) basis_name_order() (in module cp2kdata.plots.test_plot) batch_sub() (in module cp2kdata.test_input) C check_md_type() (cp2kdata.output.Cp2kOutput static method) check_run_type() (cp2kdata.output.Cp2kOutput static method) converge (cp2kdata.block_parser.converge.ConvergeInfo attribute) ConvergeInfo (class in cp2kdata.block_parser.converge) copy() (cp2kdata.cell.Cp2kCell method) (cp2kdata.cube.cube.Cp2kCube method) copy_file_list() (in module cp2kdata.test_input) Cp2kCell (class in cp2kdata.cell) Cp2kCube (class in cp2kdata.cube.cube) Cp2kCubeTraj (class in cp2kdata.cube.cube) cp2kdata module cp2kdata.block_parser module cp2kdata.block_parser.atomic_kind module cp2kdata.block_parser.cells module cp2kdata.block_parser.converge module cp2kdata.block_parser.coordinates module cp2kdata.block_parser.dft_plus_u module cp2kdata.block_parser.dipole module cp2kdata.block_parser.energies module cp2kdata.block_parser.errors_handle module cp2kdata.block_parser.fep module cp2kdata.block_parser.forces module cp2kdata.block_parser.geo_opt module cp2kdata.block_parser.header_info module cp2kdata.block_parser.hirshfeld module cp2kdata.block_parser.md_xyz module cp2kdata.block_parser.mulliken module cp2kdata.block_parser.stress module cp2kdata.block_parser.vibration module cp2kdata.cell module cp2kdata.cli module cp2kdata.cli.cmd module cp2kdata.cli.funcs module cp2kdata.cube module cp2kdata.cube.cube module cp2kdata.dpdata_plugin module cp2kdata.log module cp2kdata.matplotlibstyle module cp2kdata.output module cp2kdata.pdos module cp2kdata.pdos.pdos module cp2kdata.plots module cp2kdata.plots.colormaps module cp2kdata.plots.fep_plot module cp2kdata.plots.geo_opt_plot module cp2kdata.plots.test_plot module cp2kdata.test_input module cp2kdata.units module cp2kdata.utils module CP2KEnergyForceFormat (class in cp2kdata.dpdata_plugin) Cp2kInfo (class in cp2kdata.block_parser.header_info) CP2KMDFormat (class in cp2kdata.dpdata_plugin) Cp2kOutput (class in cp2kdata.output) Cp2kPdos (class in cp2kdata.pdos.pdos) create_path() (in module cp2kdata.utils) D DFTInfo (class in cp2kdata.block_parser.header_info) drop_first_info() (cp2kdata.output.Cp2kOutput static method) drop_last_info() (cp2kdata.output.Cp2kOutput static method) E ensemble_type (cp2kdata.block_parser.header_info.MDInfo attribute) F file_content() (in module cp2kdata.utils) find_closet_idx_by_value() (in module cp2kdata.utils) format_logger() (in module cp2kdata.utils) from_labeled_system() (cp2kdata.dpdata_plugin.CP2KEnergyForceFormat method) (cp2kdata.dpdata_plugin.CP2KMDFormat method) G geo_opt_info_plot() (in module cp2kdata.plots.geo_opt_plot) get_all_cells() (cp2kdata.output.Cp2kOutput method) get_ase_atoms() (cp2kdata.output.Cp2kOutput method) get_atom_kinds_list() (cp2kdata.output.Cp2kOutput method) get_atom_num() (cp2kdata.output.Cp2kOutput method) get_atomic_forces_list() (cp2kdata.output.Cp2kOutput method) get_atomic_kind() (cp2kdata.output.Cp2kOutput method) get_basis_name_list() (in module cp2kdata.plots.test_plot) get_batch_inp() (in module cp2kdata.test_input) get_cell() (cp2kdata.cube.cube.Cp2kCube method) get_cell_angles() (cp2kdata.cell.Cp2kCell method) get_cell_lengths() (cp2kdata.cell.Cp2kCell method) get_cell_param() (cp2kdata.cell.Cp2kCell method) (in module cp2kdata.plots.test_plot) get_chemical_symbols() (cp2kdata.output.Cp2kOutput method) get_chemical_symbols_fake() (cp2kdata.output.Cp2kOutput method) get_chemical_symbols_from_cp2kdata() (in module cp2kdata.dpdata_plugin) get_CP2K() (in module cp2kdata.test_input) get_cum_mean() (in module cp2kdata.plots.fep_plot) get_cutoff_list() (in module cp2kdata.plots.test_plot) get_dos() (cp2kdata.pdos.pdos.Cp2kPdos method) get_dos_param() (in module cp2kdata.plots.test_plot) get_dv() (cp2kdata.cell.Cp2kCell method) get_e_f_s() (in module cp2kdata.plots.test_plot) get_energies_list() (cp2kdata.output.Cp2kOutput method) get_err_per_atom() (in module cp2kdata.plots.test_plot) get_exp_collect_from_yaml() (in module cp2kdata.plots.test_plot) get_fep_gaps() (in module cp2kdata.plots.fep_plot) get_force_status() (cp2kdata.output.Cp2kOutput method) get_geo_opt_info() (cp2kdata.output.Cp2kOutput method) get_geo_opt_info_plot() (cp2kdata.output.Cp2kOutput method) get_global_info() (cp2kdata.output.Cp2kOutput static method) get_homo_ener() (cp2kdata.pdos.pdos.Cp2kPdos method) get_homo_lumo_gap() (cp2kdata.pdos.pdos.Cp2kPdos method) get_init_atomic_coordinates() (cp2kdata.output.Cp2kOutput method) get_init_cell() (cp2kdata.output.Cp2kOutput method) get_integration() (cp2kdata.cube.cube.Cp2kCube method) get_logger() (in module cp2kdata.log) get_lumo_ener() (cp2kdata.pdos.pdos.Cp2kPdos method) get_matrix_rmse_and_max_err() (in module cp2kdata.plots.test_plot) get_mav() (cp2kdata.cube.cube.Cp2kCube method) get_min_gap() (in module cp2kdata.plots.test_plot) get_mulliken_pop_list() (cp2kdata.output.Cp2kOutput method) get_multiple_cell_param() (in module cp2kdata.plots.test_plot) get_multiple_e_f_s() (in module cp2kdata.plots.test_plot) get_multiple_min_gap() (in module cp2kdata.plots.test_plot) get_num_atoms() (cp2kdata.output.Cp2kOutput method) (in module cp2kdata.plots.test_plot) get_num_frames() (cp2kdata.output.Cp2kOutput method) get_pav() (cp2kdata.cube.cube.Cp2kCube method) get_raw_dos() (cp2kdata.pdos.pdos.Cp2kPdos method) get_rdf() (in module cp2kdata.utils) get_rdf_list() (in module cp2kdata.utils) get_run_type() (cp2kdata.output.Cp2kOutput method) get_spin_moment_list() (cp2kdata.output.Cp2kOutput method) get_spin_moment_mulliken_list() (cp2kdata.output.Cp2kOutput method) get_stc() (cp2kdata.cube.cube.Cp2kCube method) get_stress_status() (cp2kdata.output.Cp2kOutput method) get_stress_tensor_list() (cp2kdata.output.Cp2kOutput method) get_true_element() (in module cp2kdata.pdos.pdos) get_U_list() (in module cp2kdata.plots.test_plot) get_uniq_atom_names_and_types() (in module cp2kdata.dpdata_plugin) get_version_string() (cp2kdata.output.Cp2kOutput method) get_vib_freq_list() (cp2kdata.output.Cp2kOutput method) get_volume() (cp2kdata.cell.Cp2kCell method) GlobalInfo (class in cp2kdata.block_parser.header_info) H has_force() (cp2kdata.output.Cp2kOutput method) has_stress() (cp2kdata.output.Cp2kOutput method) I interpolate_spline() (in module cp2kdata.utils) K ks_type (cp2kdata.block_parser.header_info.DFTInfo attribute) M MDInfo (class in cp2kdata.block_parser.header_info) module cp2kdata cp2kdata.block_parser cp2kdata.block_parser.atomic_kind cp2kdata.block_parser.cells cp2kdata.block_parser.converge cp2kdata.block_parser.coordinates cp2kdata.block_parser.dft_plus_u cp2kdata.block_parser.dipole cp2kdata.block_parser.energies cp2kdata.block_parser.errors_handle cp2kdata.block_parser.fep cp2kdata.block_parser.forces cp2kdata.block_parser.geo_opt cp2kdata.block_parser.header_info cp2kdata.block_parser.hirshfeld cp2kdata.block_parser.md_xyz cp2kdata.block_parser.mulliken cp2kdata.block_parser.stress cp2kdata.block_parser.vibration cp2kdata.cell cp2kdata.cli cp2kdata.cli.cmd cp2kdata.cli.funcs cp2kdata.cube cp2kdata.cube.cube cp2kdata.dpdata_plugin cp2kdata.log cp2kdata.matplotlibstyle cp2kdata.output cp2kdata.pdos cp2kdata.pdos.pdos cp2kdata.plots cp2kdata.plots.colormaps cp2kdata.plots.fep_plot cp2kdata.plots.geo_opt_plot cp2kdata.plots.test_plot cp2kdata.test_input cp2kdata.units cp2kdata.utils mulliken_pop_list (cp2kdata.output.Cp2kOutput property) multiplicity (cp2kdata.block_parser.header_info.DFTInfo attribute) N num_atoms (cp2kdata.cube.cube.Cp2kCube property) O occupation (cp2kdata.pdos.pdos.Cp2kPdos property) organize_md_cell() (cp2kdata.output.Cp2kOutput method) P parse_all_cells() (in module cp2kdata.block_parser.cells) parse_all_md_cells() (in module cp2kdata.block_parser.cells) parse_atomic_forces_list() (in module cp2kdata.block_parser.forces) parse_atomic_kinds() (in module cp2kdata.block_parser.atomic_kind) parse_cell_opt() (cp2kdata.output.Cp2kOutput method) parse_cp2k_info() (in module cp2kdata.block_parser.header_info) parse_dft_info() (in module cp2kdata.block_parser.header_info) parse_dft_plus_u_occ() (in module cp2kdata.block_parser.dft_plus_u) parse_dipole_list() (in module cp2kdata.block_parser.dipole) parse_e_f_converge() (in module cp2kdata.block_parser.converge) parse_energies_list() (in module cp2kdata.block_parser.energies) parse_energy_force() (cp2kdata.output.Cp2kOutput method) parse_errors() (in module cp2kdata.block_parser.errors_handle) parse_frc_xyz() (in module cp2kdata.block_parser.md_xyz) parse_geo_opt() (cp2kdata.output.Cp2kOutput method) parse_geo_opt_info() (in module cp2kdata.block_parser.geo_opt) parse_global_info() (in module cp2kdata.block_parser.header_info) parse_hirshfeld_pop_list() (in module cp2kdata.block_parser.hirshfeld) parse_init_atomic_coordinates() (in module cp2kdata.block_parser.coordinates) parse_md() (cp2kdata.output.Cp2kOutput method) parse_md_cell() (in module cp2kdata.block_parser.md_xyz) parse_md_converge() (in module cp2kdata.block_parser.converge) parse_md_ener() (in module cp2kdata.block_parser.md_xyz) parse_md_info() (in module cp2kdata.block_parser.header_info) parse_md_stress() (in module cp2kdata.block_parser.md_xyz) parse_mulliken_pop_list() (in module cp2kdata.block_parser.mulliken) parse_num_atomic_kinds() (in module cp2kdata.block_parser.atomic_kind) parse_pos_xyz() (in module cp2kdata.block_parser.md_xyz) parse_pos_xyz_from_wannier() (in module cp2kdata.block_parser.md_xyz) parse_stress_tensor_list() (in module cp2kdata.block_parser.stress) parse_vertical_gap() (in module cp2kdata.block_parser.fep) parse_vibration_freq_list() (in module cp2kdata.block_parser.vibration) parse_vibrational_analysis() (cp2kdata.output.Cp2kOutput method) pdos_name_parser() (in module cp2kdata.pdos.pdos) plot_axes_basis() (in module cp2kdata.plots.test_plot) plot_axes_cutoff() (in module cp2kdata.plots.test_plot) plot_axes_exp() (in module cp2kdata.plots.test_plot) plot_axes_U() (in module cp2kdata.plots.test_plot) plot_basis_test() (in module cp2kdata.plots.test_plot) plot_cutoff_test() (in module cp2kdata.plots.test_plot) plot_single_pdos() (in module cp2kdata.pdos.pdos) plot_ti() (in module cp2kdata.plots.fep_plot) plot_U_test() (in module cp2kdata.plots.test_plot) print_level (cp2kdata.block_parser.header_info.GlobalInfo attribute) Q quick_plot() (cp2kdata.cube.cube.Cp2kCube method) quick_plot_rks() (in module cp2kdata.pdos.pdos) quick_plot_uks() (in module cp2kdata.pdos.pdos) R read_dos_element() (cp2kdata.pdos.pdos.Cp2kPdos method) read_dos_energies() (cp2kdata.pdos.pdos.Cp2kPdos method) read_dos_fermi() (cp2kdata.pdos.pdos.Cp2kPdos method) reduce_resolution() (cp2kdata.cube.cube.Cp2kCube method) remove_section() (in module cp2kdata.test_input) restart (cp2kdata.block_parser.header_info.Cp2kInfo attribute) run_type (cp2kdata.block_parser.header_info.GlobalInfo attribute) S set_pbc() (in module cp2kdata.utils) square_wave_filter() (cp2kdata.cube.cube.Cp2kCube static method) T terminated_by_request (cp2kdata.block_parser.header_info.Cp2kInfo attribute) to_ase_atoms() (cp2kdata.output.Cp2kOutput method) V version (cp2kdata.block_parser.header_info.Cp2kInfo attribute) vib_freq_list (cp2kdata.output.Cp2kOutput property) view_cube_acsii() (cp2kdata.cube.cube.Cp2kCube method) W write_basis_test_inp() (in module cp2kdata.test_input) write_batch_inp() (in module cp2kdata.test_input) write_cube() (cp2kdata.cube.cube.Cp2kCube method) write_cutoff_test_inp() (in module cp2kdata.test_input) write_hubbard_U_test_inp() (in module cp2kdata.test_input)