def test_harrison_gap_MgCl(self):
self.assertAlmostEqual(band_gap_Harrison(
'Mg','Cl',verbose=False,distance=2.67),
3.545075110572662)
###############################################################################
# Copyright Daniel Davies, Adam J. Jackson (2013) #
# #
# This file is part of SMACT: Band_gap_simple.py 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. #
# This program 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#
# this program. If not, see <http://www.gnu.org/licenses/>. #
# #
###############################################################################
from smact.properties import band_gap_Harrison
if __name__ == "__main__":
import argparse
parser = argparse.ArgumentParser(description="Compound band gap estimates from elemental data.")
parser.add_argument("-a", "--anion", type=str, help="Element symbol for anion.")
parser.add_argument("-c", "--cation", type=str, help="Element symbol for cation.")
parser.add_argument("-d", "--distance", type=float, help="Internuclear separation.")
parser.add_argument("-v", "--verbose", action="store_true", help="More Verbose output.")
args = parser.parse_args()
print band_gap_Harrison(verbose=args.verbose, anion=args.anion, cation=args.cation, distance=args.distance)
def test_harrison_gap_MgCl(self):
self.assertAlmostEqual(
band_gap_Harrison('Mg', 'Cl', verbose=False, distance=2.67),
3.545075110572662)
###############################################################################
from smact.properties import band_gap_Harrison
if __name__ == "__main__":
import argparse
parser = argparse.ArgumentParser(
description="Compound band gap estimates from elemental data.")
parser.add_argument("-a",
"--anion",
type=str,
help="Element symbol for anion.")
parser.add_argument("-c",
"--cation",
type=str,
help="Element symbol for cation.")
parser.add_argument("-d",
"--distance",
type=float,
help="Internuclear separation.")
parser.add_argument("-v",
"--verbose",
action="store_true",
help="More Verbose output.")
args = parser.parse_args()
print band_gap_Harrison(verbose=args.verbose,
anion=args.anion,
cation=args.cation,
distance=args.distance)