def supercell(self, nsuper):
"""Creates a supercell"""
if self.dimensionality == 0: return self # zero dimensional
try:
nsuper[0][0] # if matrix is given
print("Supercell", nsuper)
return non_orthogonal_supercell(self, nsuper)
except:
pass # continue with normal way
if self.dimensionality == 1:
s = supercell1d(self, nsuper)
elif self.dimensionality == 2:
try: # two number given
nsuper1 = nsuper[0]
nsuper2 = nsuper[1]
except: # one number given
nsuper1 = nsuper
nsuper2 = nsuper
s = supercell2d(self, n1=nsuper1, n2=nsuper2)
elif self.dimensionality == 3:
try: # two number given
nsuper1 = nsuper[0]
nsuper2 = nsuper[1]
nsuper3 = nsuper[2]
except: # one number given
nsuper1 = nsuper
nsuper2 = nsuper
nsuper3 = nsuper
s = supercell3d(self, n1=nsuper1, n2=nsuper2, n3=nsuper3)
else:
raise
s.center()
s.get_fractional()
return s
def honeycomb_lattice_C6():
"""Geometry for a honeycomb lattice, taking a unit cell
with C6 rotational symmetry"""
g = honeycomb_lattice() # create geometry
m = [[2, 1, 0], [1, 2, 0], [0, 0, 1]]
g = non_orthogonal_supercell(g, m)
g.r[0] = g.r[0] + g.a2
g.r[1] = g.r[1] + g.a2
g.r[4] = g.r[4] - g.a2 + g.a1
# if it looks stupid but it works, it is not stupid
g.r2xyz()
g.update_reciprocal() # update reciprocal lattice vectors
return g
def bulk2ribbon(g, boundary=[1, 0], n=10, clean=True):
"""Return the geometry of a ribbon"""
go = g.copy() # copy
m = [[boundary[0], boundary[1], 0], [0, 1, 0], [0, 0, 1]] # supercell
if boundary[0] != 1 or boundary[1] != 0:
go = supercell.non_orthogonal_supercell(go, m, mode="brute")
go = go.supercell((1, n)) # create a supercell
go = sculpt.rotate_a2b(go, go.a1, np.array([1., 0., 0.]))
go.dimensionality = 1 # zero dimensional
go.a2 = np.array([0., 1., 0.])
if clean:
go = go.clean(iterative=True)
if len(go.r) == 0:
print("Ribbon is not wide enough")
raise
go.real2fractional()
go.fractional2real()
go.celldis = go.a1[0]
go.center()
return go
def get_geometry():
name = builder.get_object("ribbon_type").get_active_text()
if name == "Honeycomb zigzag":
geometry_builder = geometry.honeycomb_zigzag_ribbon
if name == "Honeycomb armchair":
geometry_builder = geometry.honeycomb_armchair_ribbon
if name == "Square (10)":
geometry_builder = geometry.square_tetramer_ribbon
if name == "Square (11)":
gb = geometry.square_lattice() # bulk square lattice
import supercell
gb = supercell.non_orthogonal_supercell(
gb, [[1, 1, 0], [-1, 1, 0], [0, 0, 1]], mode="brute")
def geometry_builder(n):
g = gb.supercell((1, n))
g.dimensionality = 1
g = sculpt.rotate_a2b(g, g.a1, np.array([1., 0., 0.]))
return g
g = geometry_builder(int(get("width")))
return g