Fermi-orbital descriptor Monte-Carlo
Project description
fodMC - Fermi-orbital descriptor Monte-Carlo
Main developer:
- Kai Trepte (KT, kai.trepte1987@gmail.com)
- Sebastian Schwalbe (SS, theonov13@gmail.com)
Description
fodMC is a generator for Fermi-orbital descriptor (FOD)
positions to be used in the Fermi-Löwdin orbital
self-interaction correction (FLO-SIC) method.
There is a publication, explaining the underlying
idea of this program; please see
Interpretation and automatic generation of Fermi-orbital descriptors
S. Schwalbe, K. Trepte, et al.
Journal of Computational Chemistry, vol. 40, pp. 2843-2857, 2019
Installation (using pip)
$ pip3 install fodMC
Installation (local)
$ git clone https://gitlab.com/opensic/fodMC.git
$ cd fodMC
$ pip3 install -e .
The Python module is called fodmc.
There are examples to make you familiar with the execution.
You can either work at the Fortran level (examples/fortran) or
use the Python interface (examples/python).
ATTENTION
Initial FODs for transition metals and
larger atoms are likely not reliable.
This is due to the fact that the spherical
symmetry of the core FODs (with is strictly enforced)
might not represent a good guess for such
systems. Intensive research is needed to
determine the correct structural motifs for such systems.
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