qha documentation

• 1. Tutorials
  • 1.1. How to build this documentation
  • 1.2. Getting started
    • 1.2.1. Compatibility
    • 1.2.2. Dependencies
    • 1.2.3. Installing the qha package
      • 1.2.3.1. Installing using PyPI
      • 1.2.3.2. Installing from source
    • 1.2.4. Checking your installation
  • 1.3. Run calculation command: qha run
    • 1.3.1. How to write computational settings file
    • 1.3.2. How to make input data
    • 1.3.3. Output
  • 1.4. Plot results command: qha plot
  • 1.5. Prepare the input: qha convert
• 2. API reference
  • 2.1. Make input file for qha
  • 2.2. Read standard input data file
  • 2.3. Statistical mechanics functions
  • 2.4. Single configuration free energy
  • 2.5. Multi-configurations free energy
    • 2.5.1. Same phonon density of states
    • 2.5.2. Different phonon density of states
  • 2.6. Interpolate on a dense volume mesh
  • 2.7. Fitting Birch–Murnaghan equation of state
  • 2.8. Convert \(f(T, V)\) to \(f(T,P)\)
  • 2.9. Thermodynamic properties
  • 2.10. Some miscellaneous functions
  • 2.11. Data model for user computational settings
  • 2.12. Fast unit conversion functions
• 3. Development
  • 3.1. Contributing to qha
    • 3.1.1. Where to start?
    • 3.1.2. Environment
    • 3.1.3. Contact

Indices and tables

• Index

• Module Index