PyBEST
1.0
1. PyBEST Overview
2. Citing PyBEST
3. License Information
4. Contact Information
User documentation
1. Download and Installation
2. Defining Basis Sets, Molecular Geometries, and Hamiltonians
3. Orbitals and Orbital Occupations
3.1. Working with Orbitals in PyBEST
3.2. The Occupation Model in PyBEST
4. PyBEST objects: the LinalgFactory
5. Input/Output Operations: the IOData Container
6. The Self-Consistent Field Module
7. General Remarks concerning Post-Hartree-Fock Calculations
8. The Moller-Plesset Perturbation Theory module
9. The Symmetry Adapted Perturbation Theory module
10. The pCCD module
11. The perturbation theory module
12. The Restricted Coupled Cluster Module
13. The Restricted Equation of Motion Coupled Cluster Module
14. Post-processing
References
1. Acronyms
2. Literature
PyBEST
Docs
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3.
Orbitals and Orbital Occupations
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3.
Orbitals and Orbital Occupations
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3.1. Working with Orbitals in PyBEST
3.1.1. Creating an empty set of orbitals
3.1.2. Printing orbital information
3.1.3. Writing orbitals to a checkpoint file
3.1.4. Reading orbitals from a checkpoint file
3.1.4.1. PyBEST’s internal format
3.1.4.2. External file format
3.1.5. Rotating orbitals
3.1.5.1. Givens rotation (2-by-2 rotations)
3.1.5.2. Random orbital rotations
3.1.6. Swapping orbitals
3.1.7. Orbital localization
3.1.7.1. Example Python scripts
3.1.8. Generating molden files
3.2. The Occupation Model in PyBEST
3.2.1. The Aufbau occupation model
3.2.2. The fixed occupation model
3.2.3. The Fermi occupation model