Index

A

ACF acf_position_dho() (in module dynasor.tools.damped_harmonic_oscillator) acf_velocity_dho() (in module dynasor.tools.damped_harmonic_oscillator) atomic_indices (dynasor.Trajectory property)

Autocorrelation function ACF available_correlation_functions (dynasor.sample.DynamicSample property) (dynasor.sample.StaticSample property)

B

Background

Bibliography

C

cell (dynasor.Trajectory property) 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.post_processing module

dynasor.qpoints module dynasor.tools.acfs module dynasor.tools.damped_harmonic_oscillator module dynasor.units module

E

Examples aluminium aluminum crystalline aluminum liquid sodium chloride

examples

F

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

gaussian_decay() (in module dynasor.tools.acfs) 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_weight_coh() (dynasor.post_processing.NeutronScatteringLengths method) (dynasor.post_processing.Weights method) get_weight_incoh() (dynasor.post_processing.NeutronScatteringLengths method) (dynasor.post_processing.Weights 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 Installation

Interface command line

L

Life times phonon

M

module dynasor.logging_tools dynasor.post_processing dynasor.qpoints dynasor.tools.acfs dynasor.tools.damped_harmonic_oscillator dynasor.units

N

n_atoms (dynasor.Trajectory property)

NeutronScatteringLengths (class in dynasor.post_processing)

O

Output options

P

Parameters q-space sampling time sampling Performance Phonon life time

Power spectral density PSD PSD psd_position_dho() (in module dynasor.tools.damped_harmonic_oscillator) psd_velocity_dho() (in module dynasor.tools.damped_harmonic_oscillator)

R

read_sample_from_npz() (in module dynasor)

References

S

Scattering function Incoherent SED Self part set_logging_level() (in module dynasor.logging_tools) smoothing_function() (in module dynasor.tools.acfs) Spectral energy density SED

StaticSample (class in dynasor.sample) Structure factor dynamic supports_currents (dynasor.post_processing.NeutronScatteringLengths property) (dynasor.post_processing.Weights property) supports_incoherent (dynasor.post_processing.NeutronScatteringLengths property) (dynasor.post_processing.Weights property)

T

Theory to_dataframe() (dynasor.sample.DynamicSample method) (dynasor.sample.StaticSample method)

Trajectory (class in dynasor) Tutorials time_convergence

V

Velocity correlation functions

W

Weights (class in dynasor.post_processing) work_flow

write_to_npz() (dynasor.sample.DynamicSample method) (dynasor.sample.StaticSample method)