4. Orbitals and Orbital Occupations

• 4.1. Working with Orbitals in PyBEST
  • 4.1.1. Creating an empty set of orbitals
  • 4.1.2. Printing orbital information
  • 4.1.3. Writing orbitals to a checkpoint file
  • 4.1.4. Reading orbitals from a checkpoint file
    • 4.1.4.1. PyBEST’s internal format
    • 4.1.4.2. External file format
  • 4.1.5. Rotating orbitals
    • 4.1.5.1. Givens rotation (2-by-2 rotations)
    • 4.1.5.2. Random orbital rotations
  • 4.1.6. Swapping orbitals
  • 4.1.7. Orbital localization
    • 4.1.7.1. Example Python scripts
  • 4.1.8. Generating molden files
  • 4.1.9. Generating cube files
• 4.2. The Occupation Model in PyBEST
  • 4.2.1. The Aufbau occupation model
  • 4.2.2. The fixed occupation model
  • 4.2.3. The Fermi occupation model
  • 4.2.4. The fractional occupation model
  • 4.2.5. The spin Aufbau occupation model
  • 4.2.6. Example Python scripts
    • 4.2.6.1. AufbauOccModel
    • 4.2.6.2. FixedOccModel
    • 4.2.6.3. FermiOccModel
    • 4.2.6.4. FractionalOccModel
    • 4.2.6.5. AufbauSpinOccModel