class FeffLdosTest(unittest.TestCase):
filepath1 = os.path.join(test_dir, "feff.inp")
filepath2 = os.path.join(test_dir, "ldos")
l = LDos.from_file(filepath1, filepath2)
reci_feffinp = os.path.join(test_dir_reci, "feff.inp")
reci_ldos = os.path.join(test_dir_reci, "ldos")
reci_dos = LDos.from_file(reci_feffinp, reci_ldos)
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 = LDos.from_dict(d).charge_transfer_to_string()
self.assertEqual(l2, l3, "Feffldos to and from dict does not match")
def test_reci_init(self):
efermi = FeffLdosTest.reci_dos.complete_dos.efermi
self.assertEqual(
efermi, -9.672, "Did not read correct Fermi energy from ldos file"
)
def test_reci_complete_dos(self):
complete_dos = FeffLdosTest.reci_dos.complete_dos
self.assertEqual(
complete_dos.as_dict()["spd_dos"]["s"]["efermi"],
-9.672,
"Failed to construct complete_dos dict properly",
)
def test_reci_charge(self):
charge_trans = FeffLdosTest.reci_dos.charge_transfer
self.assertEqual(charge_trans["0"]["Na"]["s"], 0.241)
self.assertEqual(charge_trans["1"]["O"]["tot"], -0.594)
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 = 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()
class FeffLdosTest(unittest.TestCase):
filepath1 = os.path.join(test_dir, 'feff.inp')
filepath2 = os.path.join(test_dir, 'ldos')
l = LDos.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 = LDos.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 = 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()
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 = 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()
def test_as_dict_and_from_dict(self):
l2 = FeffLdosTest.l.charge_transfer_to_string()
d = FeffLdosTest.l.as_dict()
l3 = LDos.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 = LDos.from_dict(d).charge_transfer_to_string()
self.assertEqual(l2, l3, "Feffldos to and from dict does not match")
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 = {}
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()