A python package to calculate (non-interacting) orbital energies for 1-body Reduced Density Matrix Functional Theory in the canonical ensemble. [1]
- Python 3.9 or newer
- jax 0.4.5 or preferably newer (and corresponding jaxlib)
- Optional: numpy (for running the notebooks in figures)
- Optional: pyscf (for running the notebooks in figures pertaining to electronic systems)
- Clone repository
- cd bfsinkhorn
- pip install .
or
- pip install git+https://github.com/DerkKooi/bfsinkhorn
See the figures folder of the repository for examples of how to use the Bosonic and Fermionic Sinkhorn algorithms.
Submodules:
- utils contains some simple log and exp related functions plus their parallelization using vmap.
- boson contains the Bosonic Sinkhorn algorithm and the required functions to compute (auxiliary) free energies and correlations
- fermion contains the Fermionic Sinkhorn algorithm and the required functions to compute (auxiliary) partition function ratios and correlations
The boson and fermion submodules contain functions to compute (auxiliary) free energies, (auxiliary) partition function ratios and correlations that may be useful for other purposes. Their usage is illustrated in the sinkhorn functions in the same submodule.
- pip uninstall bfsinkhorn
- D.P. Kooi. Efficient Bosonic and Fermionic Sinkhorn Algorithms for Non-Interacting Ensembles in One-body Reduced Density Matrix Functional Theory in the Canonical Ensemble. arXiv:2205.15058 (2022). URL: https://arxiv.org/abs/2205.15058
MIT License
Copyright (c) 2022-2023 Derk P. Kooi
Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
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