5. Input/Output Operations: the IOData Container

• 5.1. Preliminaries
• 5.2. Naming conventions in PyBEST
• 5.3. Dumping data to file
  • 5.3.1. Filling the IOData container
  • 5.3.2. Dumping to the internal h5 format
  • 5.3.3. Dumping an xyz file
  • 5.3.4. Dumping a molden file
  • 5.3.5. Dumping to the FCIDUMP format
  • 5.3.6. Example Python scripts
    • 5.3.6.1. Summary of all supported dumping options
• 5.4. Reading data from file
  • 5.4.1. Accessing the IOData container
  • 5.4.2. Reading the internal h5 format
  • 5.4.3. Reading an xyz file
  • 5.4.4. Reading a molden file
  • 5.4.5. Reading a Hamiltonian in the FCIDUMP format
  • 5.4.6. Example Python scripts
    • 5.4.6.1. Summary of all supported reading options