Source code for pymatgen.cli.feff_plot_dos

#!/usr/bin/env python
# coding: utf-8
# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.


"""
Script to plot density of states (DOS) generated by an FEFF run
either by site, element, or orbital
"""

__author__ = "Alan Dozier"
__credits__ = "Anubhav Jain, Shyue Ping Ong"
__copyright__ = "Copyright 2012, The Materials Project"
__version__ = "1.0"
__maintainer__ = "Alan Dozier"
__email__ = "adozier@uky.edu"
__date__ = "April 7, 2012"

import argparse
from collections import OrderedDict

from pymatgen.io.feff.outputs import LDos
from pymatgen.electronic_structure.plotter import DosPlotter


def main():
    """
    Main function.
    """
    parser = argparse.ArgumentParser(description='''Convenient DOS Plotter for Feff runs.
    Author: Alan Dozier
    Version: 1.0
    Last updated: April, 2013''')

    parser.add_argument('filename', metavar='filename', type=str, nargs=1,
                        help='ldos%% file set to plot')
    parser.add_argument('filename1', metavar='filename1', type=str, nargs=1,
                        help='feff.inp input file ')
    parser.add_argument('-s', '--site', dest='site', action='store_const',
                        const=True, help='plot site projected DOS')
    parser.add_argument('-e', '--element', dest='element', action='store_const',
                        const=True, help='plot element projected DOS')
    parser.add_argument('-o', '--orbital', dest="orbital", action='store_const',
                        const=True, help='plot orbital projected DOS')

    args = parser.parse_args()
    f = LDos.from_file(args.filename1[0], args.filename[0])
    dos = f.complete_dos

    all_dos = OrderedDict()
    all_dos['Total'] = dos

    structure = f.complete_dos.structure

    if args.site:
        for i, site in enumerate(structure):
            all_dos['Site ' + str(i) + " " + site.specie.symbol] = \
                dos.get_site_dos(site)
    if args.element:
        all_dos.update(dos.get_element_dos())
    if args.orbital:
        all_dos.update(dos.get_spd_dos())

    plotter = DosPlotter()
    plotter.add_dos_dict(all_dos)
    plotter.show()


if __name__ == "__main__":
    main()