PyFLOSIC - User-friendly Python implementation of the Fermi-Löwdin orbital self-interaction correction

There is an ongoing paradigm shift in computational science in
favor of modular open-source projects dedicated to accomplishing specific tasks,
which can be interfaced together to obtain versatile software capable of solving challenging problems.

As part of this greater movement, we present PyFLOSIC [1],
an open-source, user-friendly Python implementation of
the Fermi-Löwdin orbital self-interaction correction (FLO-SIC)
guided by the Zen of Python [2], enabling complex workflows with just a few lines of code.

Our code builds on top of the PySCF
electronic structure program, inheriting its major features such as
the support of Gaussian-type basis sets with high angular momentum
and any functionals within the local density approximation (LDA),
generalized-gradient approximation (GGA), and meta-GGA approximation
provided by the LibXC or XCFun libraries.

PyFLOSIC is able to automatically generate initial guesses for the Fermi-orbital
descriptors (FODs) that are necessary to run FLO-SIC calculations.
Moreover, the FODs can be optimized at any of the aforementioned levels of density functional approximations.

[1] S. Schwalbe et al., J. Chem. Phys. 153, 084104 (2020).
[2] "Zen of Python" means the 19 guiding principles of Python.