def get_geometry(name="square",n=5,nedges=None,rot=0.,clean=True):
""" Create a 0d island"""
lattice_name = name
if lattice_name=="honeycomb":
geometry_builder = geometry.honeycomb_lattice
if nedges==None: nedges = 6
elif lattice_name=="square":
geometry_builder = geometry.square_lattice
if nedges==None: nedges = 4
elif lattice_name=="kagome":
geometry_builder = geometry.kagome_lattice
if nedges==None: nedges = 3
elif lattice_name=="lieb":
geometry_builder = geometry.lieb_lattice
if nedges==None: nedges = 4
elif lattice_name=="triangular":
geometry_builder = geometry.triangular_lattice
if nedges==None: nedges = 3
else: raise
# first create a raw unit cell
g = geometry_builder() # build a 2d unit cell
nf = float(n) # get the desired size, in float
g = g.supercell(7*n) # create supercell
g.set_finite() # set as finite system
g.center() # center the geometry
# now scuplt the geometry
g = sculpt.rotate(g,rot) # initial rotation
def f(x,y): return x>-nf*(np.cos(np.pi/3)+1.) # function to use as cut
for i in range(nedges): # loop over rotations, 60 degrees
g = sculpt.intersec(g,f) # retain certain atoms
g = sculpt.rotate(g,2.*np.pi/nedges) # rotate 60 degrees
if clean: # if it is cleaned
g = sculpt.remove_unibonded(g) # remove single bonded atoms
g.center() # center the geometry
return g
def get_geometry(name="square",
n=5,
nedges=None,
rot=0.,
clean=True,
geo=None,
shift=[0., 0., 0.]):
""" Create a 0d island"""
lattice_name = name
if lattice_name == "honeycomb":
geometry_builder = geometry.honeycomb_lattice
if nedges == None: nedges = 6
elif lattice_name == "square":
geometry_builder = geometry.square_lattice
if nedges == None: nedges = 4
elif lattice_name == "kagome":
geometry_builder = geometry.kagome_lattice
if nedges == None: nedges = 3
elif lattice_name == "lieb":
geometry_builder = geometry.lieb_lattice
if nedges == None: nedges = 4
elif lattice_name == "triangular":
geometry_builder = geometry.triangular_lattice
if nedges == None: nedges = 3
else: raise
# first create a raw unit cell
if geo is not None:
print("Geometry generator taken from input")
g = geo # builder is input geometry
else:
g = geometry_builder() # build a 2d unit cell
nf = float(n) # get the desired size, in float
g = g.supercell(int(7 * n)) # create supercell
g.set_finite() # set as finite system
g.center() # center the geometry
# now scuplt the geometry
g = sculpt.rotate(g, rot) # initial rotation
# now shift the lattice
g.x += shift[0]
g.y += shift[1]
g.z += shift[2]
g.xyz2r()
def f(x, y):
return x > -nf * (np.cos(np.pi / 3) + 1.) # function to use as cut
for i in range(nedges): # loop over rotations, 60 degrees
g = sculpt.intersec(g, f) # retain certain atoms
g = sculpt.rotate(g, 2. * np.pi / nedges) # rotate 60 degrees
if clean: # if it is cleaned
g = sculpt.remove_unibonded(g) # remove single bonded atoms
g = sculpt.remove_unibonded(g) # remove single bonded atoms
g.center() # center the geometry
return g
def rotate(self,angle): """Rotate the geometry""" return sculpt.rotate(self,angle*np.pi/180)
def rotate(self, angle):
"""Rotate the geometry"""
return sculpt.rotate(self, angle * np.pi / 180)
#g = geometry.square_lattice() # create a honeycomb lattice
#g = geometry.kagome_lattice() # create a honeycomb lattice
g = g.supercell(50) # create supercell
g.set_finite()
# create a hexagonal island
def f(x,y):
""" Retain a plane"""
return x>-3*(np.cos(np.pi/3)+1.)
#g = sculpt.rotate(g,np.pi/3.)
nedges = 3
for j in range(1):
for i in range(nedges): # loop over rotations
g = sculpt.intersec(g,f) # retain certain atoms
g = sculpt.rotate(g,2.*np.pi/nedges)
g.center()
g = sculpt.remove_unibonded(g)
h = g.get_hamiltonian()
hamiltonians.ldos(h,e=0.0)
g.write()