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
4.1. Preliminaries
4.2. Linalg classes
4.3. LinalgFactory classes
4.4. Using PyBEST classes to perform algebraic operations
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 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
4.
PyBEST objects: the LinalgFactory
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4.
PyBEST objects: the LinalgFactory
4.1. Preliminaries
4.2. Linalg classes
4.2.1. DenseNIndex (N = One, Two, Three, Four) classes
4.2.2. CholeskyFourIndex class
4.3. LinalgFactory classes
4.4. Using PyBEST classes to perform algebraic operations
4.4.1. Creation of dense multidimensional arrays
4.4.2. Filling matrix with numbers
4.4.3. General NIndexObject multiplication - contraction
4.4.3.1. Arguments
4.4.3.2. Keyword arguments
4.4.4. General NIndexObject slicing
4.4.4.1. Arguments
4.4.4.2. Keyword arguments
4.4.5. Adding arrays
4.4.6. Scaling by a scalar factor