Welcome to ab2tds’s documentation!

Contents:

• Introduction
• Installation
• Preliminary steps to be performed for computing IXS spectras and TDS intensities :
  • Reconstruction of first Brillouin zone
  • Calculation of Debye-Waller factors
  • Fourier Interpolation on Dynamical matrix
• Calculating scattering intensities, phonon densities of states and dispersion gradients:
  • Inelastic x-ray (IXS) and neutron (INS) scattering intensity maps
  • IXS and INS intensity maps without interpolation
  • Direction integrated and powder spectra
  • 3D intensity distribution of thermal diffuse scattering (TDS)
  • 3D TDS intensity distribution on sub Volume
  • TDS intensity plane from Volume cut
  • 2D TDS intensity distribution (high resolution plane calculation)
  • 2D TDS intensity distribution without interpolation
  • Phonon density of states (partial and weighted)
  • Gradients calculation and search for critical points
• Tutorial

Indices and tables

• Index
• Module Index
• Search Page