PyBEST
1. PyBEST Overview
2. Citing PyBEST
3. License Information
4. Contact Information
User documentation
1. Download and Installation
2. GPU Acceleration
3. Defining Basis Sets, Molecular Geometries, and Hamiltonians
4. Orbitals and Orbital Occupations
5. PyBEST objects: the LinalgFactory
5.1. Preliminaries
5.2. Linalg classes
5.3. LinalgFactory classes
5.4. Using PyBEST classes to perform algebraic operations
6. Input/Output Operations: the IOData Container
7. The Self-Consistent Field Module
8. General Remarks concerning Post-Hartree-Fock Calculations
9. The Moller-Plesset Perturbation Theory module
10. The Symmetry Adapted Perturbation Theory module
11. The pCCD module
12. The perturbation theory module
13. The Restricted Configuration Interaction Module
14. The Restricted Coupled Cluster Module
15. The Restricted Equation of Motion Coupled Cluster Module
16. The Linear Response Module
17. The Restricted Ionization Potential Coupled Cluster Module
18. The Restricted Electron Attachment Coupled Cluster Module
19. The Reversed Spin Flip Coupled Cluster Module
20. Properties and post-processing
21. The Geometry Optimization Module
Developers Guide
1. Guide for Using and Extending GeneralEffHam class in PyBEST
References
1. Acronyms
2. Literature
PyBEST
5.
PyBEST objects: the LinalgFactory
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5.
PyBEST objects: the LinalgFactory
5.1. Preliminaries
5.2. Linalg classes
5.2.1. DenseNIndex (N = One, Two, Three, Four, Five, Six, Eight) classes
5.2.2. CholeskyFourIndex class
5.3. LinalgFactory classes
5.4. Using PyBEST classes to perform algebraic operations
5.4.1. Creation of dense multidimensional arrays
5.4.2. Filling the matrix with numbers
5.4.3. General NIndexObject multiplication - contraction
5.4.3.1. Arguments
5.4.3.2. Keyword arguments
5.4.4. General NIndexObject slicing
5.4.4.1. Arguments
5.4.4.2. Keyword arguments
5.4.5. Adding arrays
5.4.6. Other operations