PyBEST
1.3
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
4. PyBEST objects: the LinalgFactory
5. Input/Output Operations: the IOData Container
5.1. Preliminaries
5.2. Naming conventions in PyBEST
5.3. Dumping data to file
5.4. Reading data from file
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 Configuration Interaction Module
13. The Restricted Coupled Cluster Module
14. The Restricted Equation of Motion Coupled Cluster Module
15. The Restricted Ionization Potential Coupled Cluster Module
16. Post-processing
References
1. Acronyms
2. Literature
PyBEST
5.
Input/Output Operations: the IOData Container
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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