class FeffLdosTest(unittest.TestCase):
filepath1 = os.path.join(test_dir, 'feff.inp')
filepath2 = os.path.join(test_dir, 'ldos')
l = FeffLdos.from_file(filepath1, filepath2)
def test_init(self):
efermi = FeffLdosTest.l.complete_dos.efermi
self.assertEqual(efermi, -11.430,
"Did not read correct Fermi energy from ldos file")
def test_complete_dos(self):
complete_dos = FeffLdosTest.l.complete_dos
self.assertEqual(complete_dos.as_dict()['spd_dos']["s"]['efermi'],
-11.430,
"Failed to construct complete_dos dict properly")
def test_as_dict_and_from_dict(self):
l2 = FeffLdosTest.l.charge_transfer_to_string()
d = FeffLdosTest.l.as_dict()
l3 = FeffLdos.from_dict(d).charge_transfer_to_string()
self.assertEqual(l2, l3, "Feffldos to and from dict does not match")
def main():
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 = FeffLdos.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 in xrange(len(structure)):
site = structure[i]
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()
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 = FeffLdos.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 in xrange(len(structure)):
site = structure[i]
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:
def test_as_dict_and_from_dict(self):
l2 = FeffLdosTest.l.charge_transfer_to_string()
d = FeffLdosTest.l.as_dict()
l3 = FeffLdos.from_dict(d).charge_transfer_to_string()
self.assertEqual(l2, l3,
"Feffldos to and from dict does not match")
def test_as_dict_and_from_dict(self):
l2 = FeffLdosTest.l.charge_transfer_to_string()
d = FeffLdosTest.l.as_dict()
l3 = FeffLdos.from_dict(d).charge_transfer_to_string()
self.assertEqual(l2, l3, "Feffldos to and from dict does not match")
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 = FeffLdos.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 in xrange(len(structure)):
site = structure[i]
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:
