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


[docs]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()