Skip to content

felixplasser/wfoverlap

 
 

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

62 Commits
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

******************************************
    This is the wfoverlap program developed by F. Plasser, M. Ruckenbauer,
    S. Mai, M. Oppel, P. Marquetand, and L. Gonzalez for the SHARC Program
    Suite (see below for Copyright information) as described in
    JCTC 2016, 12, 1207-1219 (https://dx.doi.org/10.1021/acs.jctc.5b01148).
    
    Modifications (2020) by M. Pinheiro
    Modifications (2021) by A. Fouda
******************************************

    SHARC Program Suite

    Copyright (c) 2019 University of Vienna


    This file is part of SHARC.

    SHARC is free software: you can redistribute it and/or modify
    it under the terms of the GNU General Public License as published by
    the Free Software Foundation, either version 3 of the License, or
    (at your option) any later version.

    SHARC is distributed in the hope that it will be useful,
    but WITHOUT ANY WARRANTY; without even the implied warranty of
    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
    GNU General Public License for more details.

    You should have received a copy of the GNU General Public License
    along with SHARC.  If not, see <http://www.gnu.org/licenses/>.

******************************************

Welcome to the SHARC Program Suite

Please refer to the following files for further information:

* AUTHORS: a list of the SHARC developers and contributors
* COPYRIGHT: the license under which SHARC can be used
* INSTALL: how to compile and install the program
* README: this file

directory structure:

* bin:          the compiled executables as well as the Python scripts
* doc:          the documentation (manual and tutorial)
* wfoverlap:    wave function overlap program (with source/ and scripts/ directories)

--
for further information take a look at:
http://www.sharc-md.org

About

The wfoverlap program allows for an efficient and flexible computation of many-electron wave function overlaps

Resources

Stars

Watchers

Forks

Packages

No packages published

Languages

  • Fortran 74.6%
  • Python 14.6%
  • SourcePawn 7.4%
  • Perl 1.9%
  • Other 1.5%