PyfodMC 1.1.0

Python Fermi-orbital descriptor Monte-Carlo (PyfodMC)

PyfodMC - Python Fermi-orbital descriptor Monte-Carlo

The Python Fermi-orbital descriptor Monte-Carlo (PyfodMC) is a Python code for the determination of Fermi-orbital descriptors (FODs) for atomic, molecular, and periodic systems. It follows a simple input structure, where user primarily define the bond patterns between the atoms in the structure. Everything else is handled internally through PyfodMC. Additional options for greater flexibility have also been added, like the explicit definition of lone FODs. Further options include the definiton of charge, whether to exchange the up and the dn channel, the definition of alternate electronic configurations, and the removal of core FODs for each atom.

PyfodMC is the successor of the Fermi-orbital descriptor MOnte-Carlo (fodMC) code.
PyfodMC is based on fodMC, version 1.2.2, but has been written exclusively in Python.
Furthermore, several improvements over the original fodMC code have been added for
increased robustness and reproducibility. As such, the support for the original fodMC code will stop, and support for the PyfodMC code will start.

Installation

Using pip

$ pip3 install PyfodMC

or install locally

$ git clone https://gitlab.com/opensic/PyfodMC.git
$ cd PyfodMC
$ pip3 install -e .

Examples can be found in the examples folder.

Citation

For publications, please consider citing the following articles

• Interpretation and automatic generation of Fermi-orbital descriptors
  S. Schwalbe et al., J. Comput. Chem. 40, 2843-2857, 2019

• Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking
  K. Trepte, S. Schwalbe, S. Liebing, W. T. Schulze, J. Kortus, H. Myneni, A. V. Ivanov, and S. Lehtola
  arXiv e-prints, Subject: Computational Physics (physics.comp-ph), 2021, arXiv:2109.08199
  J. Chem. Phys., vol. 155, no. 22, p. 224109, 2021

• Why the energy is sometimes not enough - A dive into self-interaction corrected density functional theory
  S. Liebing, K. Trepte, and S. Schwalbe
  arXiv e-prints, Subject: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph), 2022, arXiv:2201.11648

ATTENTION

While the PyfodMC can create FODs for
any system, we do not recommend using
guesses for systems containing transition metals.