Index

A

ACF acf_position_dho() (in module dynasor.tools.damped_harmonic_oscillator) acf_velocity_dho() (in module dynasor.tools.damped_harmonic_oscillator) amplitude (dynasor.modes.complex_coordinate.ComplexCoordinate 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.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

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.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) FAQ fermi_dirac() (in module dynasor.tools.acfs) filename (dynasor.Trajectory property)

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_F() (dynasor.ModeProjector method) get_f() (dynasor.ModeProjector method) get_F_harmonic() (dynasor.ModeProjector method) get_f_harmonic() (dynasor.ModeProjector method) get_P() (dynasor.ModeProjector method) 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)

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

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.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) Parameters q-space sampling time sampling 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

read() (dynasor.ModeProjector class method)

read_sample_from_npz() (in module dynasor) References

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) 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 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)