PyFLOSIC2 2.0.0rc0

Python-based Fermi-Löwdin orbital self-interaction correction (FLO-SIC)

PyFLOSIC2

Python-based Fermi-Löwdin orbital self-interaction correction (FLO-SIC)

Installation

git clone https://gitlab.com/opensic/pyflosic2.git
cd pyflosic2
pip3 install -e .

Test the installation.

from pyflosic2.sic import flo

Example

Build a python file, e.g., run.py, with the following content

from pyflosic2 import Atoms,WORKFLOW,GUI
# Nuclei
sym = ['C']+4*['H']
p0 = [+0.00000000,+0.00000000,+0.00000000]
p1 = [+0.62912000,+0.62912000,+0.62912000]
p2 = [-0.62912000,-0.62912000,+0.62912000]
p3 = [+0.62912000,-0.62912000,-0.62912000]
p4 = [-0.62912000,+0.62912000,-0.62912000]
pos = [p0,p1,p2,p3,p4]
atoms = Atoms(sym,pos,spin=0,charge=0)
# Workflow
wf = WORKFLOW(atoms,mode='unrestricted',log_name='UWF.log')
wf.kernel(flevel=0)
print(wf.p.atoms,wf.etot)

and run in your environment

python3 run.py 

Scripts

pyflosic2 --gui [name].xyz
pyflosic2 --wf unrestricted --xyz [nuclei_only].xyz
pyflosic2 --run unrestricted --xyz [nuclei_and_fods].xyz 

Note!

If you discover any problem while working with the code, please do not hesitate to contact one of the developers.

Citation

PyFLOSIC2 builds ontop of the PyFLOSIC code.
Thus if you currently use the PyFLOSIC2 code
for a scientific article or contribution,
please cite the following article.

• PyFLOSIC: Python-based Fermi–Löwdin orbital self-interaction correction
  S. Sebastian, L. Fiedler, J. Kraus, J. Kortus, K. Trepte, and S. Lehtola
  arXiv e-prints, Subject: Computational Physics (physics.comp-ph), 2020, arXiv:1905.02631
  J. Chem. Phys. 153, 084104, 2020

• Why the energy is sometimes not enough - A dive into self-interaction corrected density functional theory
  S. Liebing, K. Trepte, and S. Schwalbe

Documentation

Please see the PyFLOSIC2 documentation for a detailed introduction.

Functionality

Feature	Status
RFLO	Production (code, examples)
UFLO	Production (code, examples)
RFLOSIC	Production (code, examples)
UFLOSIC	Production (code, examples)
RWORKFLOW	Production (code, examples)
UWORKFLOW	Production (code, examples)
RRUN	Production (code, examples)
URUN	Production (code, examples)
UENSEMBLE	Development: Do not use!
guess/pycom	Production (code, examples)
guess/pyfodmc	Production (code, examples)
guess/perception	Development: Do not use!
ff/uff	Development: Do not use!