def CheckSymmetries(self, TSrun=False):
print('\nPerforming symmetry analysis')
# Check if a smaller basis is present:
Sym = Symmetry.Symmetry()
# Find lattice symmetries
Sym.setupGeom(self.geom.pbc,
self.geom.snr,
self.geom.anr,
self.geom.xyz,
onlyLatticeSym=True)
if not TSrun:
Sym.pointGroup(
) # Actually this call is only needed if phonons are computed
#Sym.findIrreducible()
self.SetDynamicAtoms(list(range(1, Sym.basis.NN + 1)))
Sym.what()
# Calculate lattice vectors for phase factors
# The closest cell might be different depending on which atom is moved
sxyz = Sym.xyz.copy()
latticevectors = N.zeros((Sym.NN, Sym.NN, 3), N.float)
for ii in range(Sym.NN):
micxyz = Symmetry.moveIntoClosest(sxyz - sxyz[ii], Sym.pbc[0],
Sym.pbc[1], Sym.pbc[2])
for jj in range(Sym.NN):
latticevectors[ii, jj] = micxyz[jj] + sxyz[
Sym.basisatom[ii]] - sxyz[Sym.basisatom[jj]]
self.latticevectors = latticevectors
self.supercell = True
self.Sym = Sym
def readxv():
global geom
# Read geometry from first .XV file found in dir
fns = glob.glob('*.XV')
if len(fns) > 1:
print "ERROR: BandStruct: More than one .XV file ... which geometry to choose???"
sys.exit(1)
elif len(fns) < 1:
print "ERROR: BandStruct: Error ... No .XV file found!"
sys.exit(1)
print('Reading geometry from "%s" file' % fns[0])
geom = MG.Geom(fns[0])
geom.sym = SYM.Symmetry(fns[0], onlyLatticeSym=True)
if geom.sym.NNbasis != geom.natoms:
print "ERROR: Siesta cell does not contain one unit cell"
sys.exit(1)