• Features
• Installation
  • Quick start
  • Detailed instructions
  • Dependencies
    • Optional dependencies
  • Running tests
  • Fortran extensions and OpenMP notes
    • OpenMP
    • Tests
• Tutorial
  • Using ASE?
  • Parse SCF, relax or MD output
  • Binary IO
  • View a structure or trajectory
  • Find Monkhorst-Pack k-grid sampling for a given unit cell
  • Find spacegroup
  • Smoothing a signal or a Trajectory
  • Interpolation and fitting
  • Avoid auto-calculation for big MD data
  • Work with SQLite databases
  • Quasi-harmonic approximation
  • More
• 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