def read_supercell(self):
""" Returns `SuperCell` object from this file """
cell = _a.arrayd(np.copy(self.cell))
cell.shape = (3, 3)
nsc = self._value('nsc')
sc = SuperCell(cell, nsc=nsc)
sc.sc_off = self._value('isc_off')
return sc
def read_supercell(self):
""" Returns a SuperCell object from a siesta.TSHS file """
n_s = _siesta.read_tshs_sizes(self.file)[3]
arr = _siesta.read_tshs_cell(self.file, n_s)
nsc = np.array(arr[0].T, np.int32)
cell = np.array(arr[1].T, np.float64)
cell.shape = (3, 3)
isc = np.array(arr[2].T, np.int32)
isc.shape = (-1, 3)
SC = SuperCell(cell, nsc=nsc)
SC.sc_off = isc
return SC
def read_supercell(self):
""" Returns the `SuperCell` object from this file """
cell = _a.arrayd(np.copy(self._value('cell')))
cell.shape = (3, 3)
nsc = self._value('nsc')
sc = SuperCell(cell, nsc=nsc)
try:
sc.sc_off = self._value('isc_off')
except:
# This is ok, we simply do not have the supercell offsets
pass
return sc
def read_sc(self):
""" Returns a SuperCell object from a siesta.TSHS file
"""
n_s = _siesta.read_tshs_sizes(self.file)[3]
arr = _siesta.read_tshs_cell(self.file, n_s)
nsc = np.array(arr[0], np.int32)
cell = np.array(arr[1], np.float64)
cell.shape = (3, 3)
isc = np.array(arr[2], np.int32)
sc = np.array(arr[2], np.float64)
SC = SuperCell(cell, nsc=nsc)
SC.sc_off = np.dot(sc.T, cell.T)
return SC
def read_sc(self):
""" Returns `SuperCell` object from a .TBT.nc file """
cell = np.array(np.copy(self.cell), dtype=np.float64)
cell.shape = (3, 3)
try:
nsc = self._value('nsc')
except:
nsc = None
sc = SuperCell(cell, nsc=nsc)
try:
sc.sc_off = self._value('isc_off')
except:
pass
return sc
