Index A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | Q | R | S | T | U | V | W | X A abundances (dynasor.post_processing.NeutronScatteringLengths property) ACF acf_position_dho() (in module dynasor.tools.damped_harmonic_oscillator) acf_velocity_dho() (in module dynasor.tools.damped_harmonic_oscillator) align_structure() (in module dynasor.tools.structures) amplitude (dynasor.modes.complex_coordinate.ComplexCoordinate property) atom_types (dynasor.sample.DynamicSample property) (dynasor.sample.StaticSample property) atomic_indices (dynasor.Trajectory property) Autocorrelation function ACF available_correlation_functions (dynasor.sample.DynamicSample property) (dynasor.sample.StaticSample property) B Background Band (class in dynasor.modes.band) band (dynasor.modes.complex_coordinate.ComplexCoordinate property) Bibliography C cell (dynasor.sample.DynamicSample property) (dynasor.sample.StaticSample property) (dynasor.Trajectory property) complex (dynasor.modes.complex_coordinate.ComplexCoordinate property) ComplexCoordinate (class in dynasor.modes.complex_coordinate) compute_acf() (in module dynasor.tools.acfs) compute_dynamic_structure_factors() (in module dynasor) compute_spectral_energy_density() (in module dynasor) compute_static_structure_factors() (in module dynasor) Correlation functions Current Position Velocity Credits Current correlation functions D Dalton_to_dmu (in module dynasor.units) Damped harmonic Oscillator DHO dimensions (dynasor.sample.DynamicSample property) (dynasor.sample.StaticSample property) Dynamic structure factor DynamicSample (class in dynasor.sample) dynasor.logging_tools module dynasor.modes.__init__ module dynasor.post_processing module dynasor.qpoints module dynasor.tools.acfs module dynasor.tools.damped_harmonic_oscillator module dynasor.tools.structures module dynasor.units module E eigenmode (dynasor.modes.band.Band property) eigenmodes (dynasor.ModeProjector property) (dynasor.modes.qpoint.QPoint property) ElectronScatteringFactors (class in dynasor.post_processing) F F (dynasor.modes.band.Band property) fermi_dirac() (in module dynasor.tools.acfs) filename (dynasor.Trajectory property) find_permutation() (in module dynasor.tools.structures) fourier_cos_filon() (in module dynasor.post_processing) frame_step (dynasor.Trajectory property) Function reference Trajectory handling G gallery gaussian_decay() (in module dynasor.tools.acfs) get_atoms() (dynasor.ModeProjector method) get_displacements() (in module dynasor.tools.structures) get_displacements_from_u() (in module dynasor.tools.structures) get_F() (dynasor.ModeProjector method) get_f() (dynasor.ModeProjector method) get_F_harmonic() (dynasor.ModeProjector method) get_f_harmonic() (dynasor.ModeProjector method) get_offset_index() (in module dynasor.tools.structures) get_P() (dynasor.ModeProjector method) get_P_matrix() (in module dynasor.tools.structures) get_Q() (dynasor.ModeProjector method) get_sample_averaged_over_independent_runs() (in module dynasor.post_processing) get_spherical_qpoints() (in module dynasor.qpoints) get_spherically_averaged_sample_binned() (in module dynasor.post_processing) get_spherically_averaged_sample_smearing() (in module dynasor.post_processing) get_supercell_qpoints_along_path() (in module dynasor.qpoints) get_u() (dynasor.ModeProjector method) get_v() (dynasor.ModeProjector method) get_weight_coh() (dynasor.post_processing.ElectronScatteringFactors method) (dynasor.post_processing.NeutronScatteringLengths method) (dynasor.post_processing.Weights method) (dynasor.post_processing.XRayFormFactors method) get_weight_incoh() (dynasor.post_processing.ElectronScatteringFactors method) (dynasor.post_processing.NeutronScatteringLengths method) (dynasor.post_processing.Weights method) (dynasor.post_processing.XRayFormFactors method) get_weighted_sample() (in module dynasor.post_processing) Git repository Glossary H Harmonic oscillator Damped; DHO has_currents (dynasor.sample.DynamicSample property) (dynasor.sample.StaticSample property) has_incoherent (dynasor.sample.DynamicSample property) (dynasor.sample.StaticSample property) history (dynasor.sample.DynamicSample property) (dynasor.sample.StaticSample property) I Incoherent scattering function index (dynasor.modes.band.Band property) (dynasor.modes.qpoint.QPoint property) indices (dynasor.modes.atoms.Supercell property) Installation Interface command line is_real (dynasor.modes.qpoint.QPoint property) K kinetic_energies (dynasor.ModeProjector property) (dynasor.modes.qpoint.QPoint property) kinetic_energy (dynasor.modes.band.Band property) L Life times phonon M metadata (dynasor.sample.DynamicSample property) (dynasor.sample.StaticSample property) meV_to_invcm (in module dynasor.units) ModeProjector (class in dynasor) module dynasor.logging_tools dynasor.modes.__init__ dynasor.post_processing dynasor.qpoints dynasor.tools.acfs dynasor.tools.damped_harmonic_oscillator dynasor.tools.structures dynasor.units N n_atoms (dynasor.Trajectory property) n_cells (dynasor.modes.atoms.Supercell property) NeutronScatteringLengths (class in dynasor.post_processing) O offsets (dynasor.modes.atoms.Supercell property) omega (dynasor.modes.band.Band property) omegas (dynasor.ModeProjector property) (dynasor.modes.qpoint.QPoint property) Output options P P (dynasor.modes.atoms.Supercell property) (dynasor.modes.band.Band property) P_inv (dynasor.modes.atoms.Supercell property) pairs (dynasor.sample.DynamicSample property) (dynasor.sample.StaticSample property) Parameters q-space sampling time sampling parameters (dynasor.post_processing.ElectronScatteringFactors property) (dynasor.post_processing.NeutronScatteringLengths property) (dynasor.post_processing.Weights property) (dynasor.post_processing.XRayFormFactors property) particle_counts (dynasor.sample.DynamicSample property) (dynasor.sample.StaticSample property) Performance phase (dynasor.modes.complex_coordinate.ComplexCoordinate property) Phonon life time polarization (dynasor.modes.band.Band property) polarizations (dynasor.ModeProjector property) (dynasor.modes.qpoint.QPoint property) potential_energies (dynasor.ModeProjector property) (dynasor.modes.qpoint.QPoint property) potential_energy (dynasor.modes.band.Band property) Power spectral density PSD Prim (class in dynasor.modes.atoms) project_modes() (in module dynasor) PSD psd_from_acf() (in module dynasor.tools.acfs) psd_position_dho() (in module dynasor.tools.damped_harmonic_oscillator) psd_velocity_dho() (in module dynasor.tools.damped_harmonic_oscillator) Q Q (dynasor.modes.band.Band property) q_cartesian (dynasor.ModeProjector property) (dynasor.modes.qpoint.QPoint property) q_minus (dynasor.ModeProjector property) (dynasor.modes.qpoint.QPoint property) q_reduced (dynasor.ModeProjector property) (dynasor.modes.qpoint.QPoint property) QPoint (class in dynasor.modes.qpoint) qpoint (dynasor.modes.band.Band property) R radians_per_fs_to_invcm (in module dynasor.units) radians_per_fs_to_meV (in module dynasor.units) radians_per_fs_to_THz (in module dynasor.units) read() (dynasor.ModeProjector class method) read_sample_from_npz() (in module dynasor) S Scattering function Incoherent SED Self part set_F() (dynasor.ModeProjector method) set_f() (dynasor.ModeProjector method) set_logging_level() (in module dynasor.logging_tools) set_P() (dynasor.ModeProjector method) set_Q() (dynasor.ModeProjector method) set_u() (dynasor.ModeProjector method) set_v() (dynasor.ModeProjector method) simulation_data (dynasor.sample.DynamicSample property) (dynasor.sample.StaticSample property) smoothing_function() (in module dynasor.tools.acfs) Spectral energy density SED StaticSample (class in dynasor.sample) Structure factor dynamic Supercell (class in dynasor.modes.atoms) supports_currents (dynasor.post_processing.ElectronScatteringFactors property) (dynasor.post_processing.NeutronScatteringLengths property) (dynasor.post_processing.Weights property) (dynasor.post_processing.XRayFormFactors property) supports_incoherent (dynasor.post_processing.ElectronScatteringFactors property) (dynasor.post_processing.NeutronScatteringLengths property) (dynasor.post_processing.Weights property) (dynasor.post_processing.XRayFormFactors property) T Theory THz_to_invcm (in module dynasor.units) THz_to_meV (in module dynasor.units) to_dataframe() (dynasor.sample.DynamicSample method) (dynasor.sample.StaticSample method) Trajectory (class in dynasor) Tutorials time_convergence tutorials U units update_from_atoms() (dynasor.ModeProjector method) V Velocity correlation functions virial_energies (dynasor.ModeProjector property) (dynasor.modes.qpoint.QPoint property) virial_energy (dynasor.modes.band.Band property) W wavelength (dynasor.modes.qpoint.QPoint property) wavenumber (dynasor.modes.qpoint.QPoint property) Weights (class in dynasor.post_processing) workflow write() (dynasor.ModeProjector method) write_to_npz() (dynasor.sample.DynamicSample method) (dynasor.sample.StaticSample method) X XRayFormFactors (class in dynasor.post_processing)
