Background, details, special topics

• Parsing code output and using containers
  • Available parsers
  • Container classes Structure and Trajectory
  • High-level parsing functions
  • Units
• Velocity autocorrelation function and phonon DOS
  • Correlation and power spectrum
  • Padding and smoothing
  • Calculation of the phonon DOS from MD data
• Quasi-harmonic approximation
  • 1d
  • 2d
  • “Fake” 1d a.k.a. usual QHA with varying volume
  • Other tools
• Parameter studies
• Pwscf
  • Units
  • Atomic coordinates
  • Total force on atoms
• Relation to ASE
• Radial Basis Function interpolation an regression
  • Theory
  • RBF parameter \(p\)
  • Interpolation vs. regression, regularization and numerical stability
  • How to determine \(p\) and \(r\)
  • Data scaling
  • Other implementations
• Coordinate transformation
  • Notation
  • Row vs. column form
  • Theory
    • Notes for the special case fractional <-> cartesian
  • Implementation