Metadata-Version: 2.1
Name: PyFLOSIC2
Version: 2.0.0rc0
Summary: Python-based Fermi-Löwdin orbital self-interaction correction (FLO-SIC)
Home-page: https://gitlab.com/opensic/pyflosic2
Author: Sebastian Schwalbe
Author-email: theonov13@gmail.com
License: APACHE2.0
Description: ![GitLab Logo](/doc/images/PyFLOSIC_two.png)
        
        # PyFLOSIC2 
        **Python-based Fermi-Löwdin orbital self-interaction correction (FLO-SIC)**
        
        [![license](https://img.shields.io/badge/license-APACHE2-green)](https://www.apache.org/licenses/LICENSE-2.0)
        [![language](https://img.shields.io/badge/language-Python3-blue)](https://www.python.org/)
        [![version](https://img.shields.io/badge/version-2.0.0-lightgrey)]()
        [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.5910833.svg)](https://doi.org/10.5281/zenodo.5910833)
        
        
        
        [![researchgate](https://img.shields.io/static/v1?label=researchgate&message=OpenSIC&style=social&logo=researchgate)](https://www.researchgate.net/project/Fermi-Loewdin-orbital-self-interaction-correction-developed-in-Freiberg-FLO-SICFG)
        [![youtube](https://img.shields.io/static/v1?label=YouTube&message=OpenSIC&logo=youtube&style=social)](https://www.youtube.com/watch?v=-1bxmCwn7Sw)
        [![twitter](https://img.shields.io/static/v1?label=twitter&message=OpenSIC&style=social&logo=twitter)](https://twitter.com/OpenSIC_project)
        
        # Installation
        
        ```bash 
        git clone https://gitlab.com/opensic/pyflosic2.git
        cd pyflosic2
        pip3 install -e .
        ```
        
        Test the installation. 
        ```python 
        from pyflosic2.sic import flo
        ```
        
        # Example 
        
        Build a python file, e.g., run.py, 
        with the following content 
        
        ```python
        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 
        
        ```bash 
        python3 run.py 
        ```
        
        # Scripts 
        ```bash 
        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](https://arxiv.org/abs/1905.02631)     
          [J. Chem. Phys. 153, 084104, 2020](https://doi.org/10.1063/5.0012519)
        
        * **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](https://opensic.gitlab.io/pyflosic2/) 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! | 
        
        
        
        
        
        
Platform: UNKNOWN
Requires-Python: >=3.6
Description-Content-Type: text/markdown
