def test_orthorombic(self):
"""Orthorombic (ORC)"""
a = 9.0714 #1.0
b = 8.7683 #2.0
c = 12.8024 #3.0
#lat = Lattice({'type': 'ORC', 'param': [a, b, c], 'path': 'Gamma-S-X-Gamma-Z'})
lat = Lattice({
'type': 'ORC',
'param': [a, b, c],
'path': 'Gamma-S-Y-Gamma-Z'
})
# Default Path
lat = Lattice({'type': 'ORC', 'param': [a, b, c]})
logger.debug(lat)
def test_get_klines(self):
#lat = lattice.FCC(3.6955*2)
lat = Lattice({'type': 'FCC', 'param': 3.6955*2})
refklines = [('X', 0), ('Gamma', 85), ('K', 175), ('L', 227), ('Gamma', 300)]
refklinesdict = {'L': [227], 'K': [175], 'X': [0], 'Gamma': [85, 300]}
klines, klinesdict = get_klines(lat, workdir='test_dftbutils/bs')
self.assertListEqual(refklines, klines)
self.assertDictEqual(refklinesdict, klinesdict)
def test_tetragonal(self):
"""Tetragonal (TET)"""
a = 8.9385 #1.0
c = 12.9824 #2.0
lat = Lattice({
'type': 'TET',
'param': [a, c],
'path': 'Gamma-M-X-Gamma-Z'
})
logger.debug(lat)
def test_get_kvec_abscissa3(self):
"""Can we get the bandstructure and extract the kvector info, from vasp style kLines"""
latticeinfo = {'type': 'FCC', 'param': 1.}
lat = Lattice(latticeinfo)
kLines = [('X', 0), ('Gamma', 9), ('Gamma', 10), ('K', 19), ('K', 20), ('L', 29), ('L', 30), ('Gamma', 39)]
xx, xt, xl = get_kvec_abscissa(lat, kLines)
refxl = ['X', 'Γ', 'K', 'L', 'Γ']
refxt = [0, 6.28319, 12.94751, 16.79516, 22.23656]
self.assertListEqual(xl, refxl)
nptest.assert_almost_equal(xt, refxt, 5)
self.assertAlmostEqual(xx[-1], xt[-1])
self.assertEqual(len(xx), kLines[-1][-1]+1)
def test_get_kvec_abscissa(self):
"""Can we get the bandstructure and extract the kvector info"""
latticeinfo = {'type': 'FCC', 'param': 1.}
lat = Lattice(latticeinfo)
kLines = [('L', 0), ('Gamma', 10), ('X', 20), ('U', 30), ('K', 31), ('Gamma', 41)]
logger.debug('kLines : {}'.format(kLines))
xx, xt, xl = get_kvec_abscissa(lat, kLines)
refxl = ['L', 'Γ', 'X', 'U|K', 'Γ']
refxt = [0, 5.44140, 11.724583399882238, 13.946024868961421, 20.610349276198971]
self.assertListEqual(xl, refxl)
nptest.assert_almost_equal(xt, refxt, 5)
self.assertAlmostEqual(xx[-1], xt[-1])
self.assertEqual(len(xx), kLines[-1][-1]+1)
def test_get_kvec_abscissa2(self):
"""Can we get the bandstructure and extract the kvector info"""
latticeinfo = {'type': 'FCC', 'param': 1.}
lat = Lattice(latticeinfo)
database = Database()
src = 'test_dftbutils/bs'
get_bandstructure({'workroot': '.'}, database, src, 'test', latticeinfo=latticeinfo)
kLines = database.get_item('test', 'kLines')
bands = database.get_item('test', 'bands')
logger.debug('Bands.shape: {}'.format(bands.shape))
logger.debug('kLines : {}'.format(kLines))
xx, xt, xl = get_kvec_abscissa(lat, kLines)
refxl = ['X', 'Γ', 'K', 'L', 'Γ']
refxt = [0, 6.28319, 12.94751, 16.79516, 22.23656]
self.assertListEqual(xl, refxl)
nptest.assert_almost_equal(xt, refxt, 5)
self.assertAlmostEqual(xx[-1], xt[-1])
self.assertEqual(len(xx), kLines[-1][-1]+1)
def get_bandstructure(implargs, database, source, model,
detailfile='detailed.out', bandsfile='bands_tot.dat',
hsdfile='dftb_pin.hsd', latticeinfo=None, *args, **kwargs):
"""Get bandstructure and related data from dftb+.
Assume that `source` is the execution directory where `detailed.out`, and
`bands_tot.dat` can be found. Additionally, the parsed input of dftb+ --
`dftb_pin.hsd` is also checked if lattice info is given, in order to
analyse k-paths and provide data for subsequent plotting.
"""
logger = implargs.get('logger', LOGGER)
workroot = implargs.get('workroot', '.')
assert isdir(expanduser(joinpath(workroot, source)))
fin1 = joinpath(abspath(expanduser(workroot)), source, detailfile)
fin2 = joinpath(abspath(expanduser(workroot)), source, bandsfile)
fin3 = joinpath(abspath(expanduser(workroot)), source, hsdfile)
data = Bandstructure.fromfiles(fin1, fin2)
#
if latticeinfo is not None:
lattice = Lattice(latticeinfo)
kLines, kLinesDict = get_klines(lattice, hsdfile=fin3)
kvec, kticks, klabels = get_kvec_abscissa(lattice, kLines)
data.update({'lattice': lattice,
'kLines': kLines,
'kLinesDict': kLinesDict,
'kvector': kvec,
'kticklabels': list(zip(kticks, klabels)),
})
#logger.debug(data['lattice'])
#logger.debug(data['kLines'])
#logger.debug(data['kLinesDict'])
try:
# assume model in database
database.get(model).update(data)
except (KeyError, AttributeError):
# model not in database
database.update({model: data})
def test_monoclinic_facecentered(self):
"""Face-centered Monoclinic (MCLC)"""
a, b, c, beta = 12.23, 3.04, 5.8, 103.70
lat = Lattice({'type': 'MCLC', 'param': [a, b, c, beta]})
logger.debug(lat)
def test_monoclinic(self):
"""Monoclinic (MCL)"""
a, b, c, angle = 5.17500, 5.17500, 5.29100, 80.78
lat = Lattice({'type': 'MCL', 'param': [a, b, c, angle]})
logger.debug(lat)
def test_rhombohedral(self):
"""Rhombohedral (RHL)"""
a, angle = 5.32208613808, 55.8216166097
lat = Lattice({'type': 'RHL', 'param': [a, angle]})
logger.debug(lat)
def test_hexagonal(self):
"""Hexagonal (HEX)"""
a = 1.0
c = 2.0
lat = Lattice({'type': 'HEX', 'param': [a, c]})
logger.debug(lat)
def test_facecenteredcubic(self):
"""Face centered cubic (FCC)"""
latinfo = {'type': 'FCC', 'param': 1.0}
lat = Lattice(latinfo)
logger.debug(lat)
def test_bodycenteredcubic(self):
"""Body centered cubic (BCC)"""
latinfo = {'type': 'BCC', 'param': 1.0}
lat = Lattice(latinfo)
logger.debug(lat)
def test_simplecubic(self):
"""Simple cubic (CUB)"""
latinfo = {'type': 'CUB', 'param': 1.0}
lat = Lattice(latinfo)
logger.debug(lat)