def write_surface_2d(h,
energies=None,
klist=None,
delta=0.01,
operator=None,
hs=None):
bout = [] # empty list, bulk
sout = [] # empty list, surface
if klist is None: klist = np.linspace(-.5, .5, 50)
if energies is None: energies = np.linspace(-.5, .5, 50)
fo = open("KDOS.OUT", "w") # open file
for k in klist:
print("Doing k-point", k)
for energy in energies:
gs, sf = green.green_kchain(h,
k=k,
energy=energy,
delta=delta,
only_bulk=False,
hs=hs) # surface green function
if operator is None:
op = np.identity(h.intra.shape[0]) # identity matrix
elif callable(operator):
op = callable(op)
else:
op = operator # assume a matrix
db = -(gs * op).trace()[0, 0].imag # bulk
ds = -(sf * op).trace()[0, 0].imag # surface
fo.write(
str(k) + " " + str(energy) + " " + str(ds) + " " +
str(db) + "\n")
fo.flush()
fo.close()
def surface(h,energies=None,klist=None,delta=0.01):
bout = [] # empty list, bulk
sout = [] # empty list, surface
for k in klist:
for energy in energies:
gs,sf = green.green_kchain(h,k=k,energy=energy,delta=delta,only_bulk=False)
bout.append(gs.trace()[0,0].imag) # bulk
sout.append(sf.trace()[0,0].imag) # surface
bout = np.array(bout).reshape((len(energies),len(klist))) # convert to array
sout = np.array(sout).reshape((len(energies),len(klist))) # convert to array
return (bout.transpose(),sout.transpose())
def write_surface(h,energies=None,klist=None,delta=0.01):
bout = [] # empty list, bulk
sout = [] # empty list, surface
if klist is None: klist = np.linspace(-.5,.5,50)
if energies is None: klist = np.linspace(-.5,.5,50)
fo = open("KDOS.OUT","w") # open file
for k in klist:
for energy in energies:
gs,sf = green.green_kchain(h,k=k,energy=energy,delta=delta,only_bulk=False)
db = -gs.trace()[0,0].imag # bulk
ds = -sf.trace()[0,0].imag # surface
fo.write(str(k)+" "+str(energy)+" "+str(ds)+" "+str(db)+"\n")
fo.close()
def surface(h, energies=None, klist=None, delta=0.01):
bout = [] # empty list, bulk
sout = [] # empty list, surface
for k in klist:
for energy in energies:
gs, sf = green.green_kchain(h,
k=k,
energy=energy,
delta=delta,
only_bulk=False)
bout.append(gs.trace()[0, 0].imag) # bulk
sout.append(sf.trace()[0, 0].imag) # surface
bout = np.array(bout).reshape(
(len(energies), len(klist))) # convert to array
sout = np.array(sout).reshape(
(len(energies), len(klist))) # convert to array
return (bout.transpose(), sout.transpose())
def write_surface(h, energies=None, klist=None, delta=0.01):
bout = [] # empty list, bulk
sout = [] # empty list, surface
if klist is None: klist = np.linspace(-.5, .5, 50)
if energies is None: klist = np.linspace(-.5, .5, 50)
fo = open("KDOS.OUT", "w") # open file
for k in klist:
for energy in energies:
gs, sf = green.green_kchain(h,
k=k,
energy=energy,
delta=delta,
only_bulk=False)
db = -gs.trace()[0, 0].imag # bulk
ds = -sf.trace()[0, 0].imag # surface
fo.write(
str(k) + " " + str(energy) + " " + str(ds) + " " +
str(db) + "\n")
fo.close()
def write_surface_3d(h, energies=None, klist=None, delta=0.01):
raise # not implemented
if h.dimensionality != 3: raise # only for 3d
ho = h.copy() # copy Hamiltonian
ho = ho.turn_multicell() # multicell Hamiltonian
bout = [] # empty list, bulk
sout = [] # empty list, surface
if klist is None: raise
if energies is None: energies = np.linspace(-.5, .5, 50)
fo = open("KDOS.OUT", "w") # open file
for k in klist:
for energy in energies:
gs, sf = green.green_kchain(h,
k=k,
energy=energy,
delta=delta,
only_bulk=False)
db = -gs.trace()[0, 0].imag # bulk
ds = -sf.trace()[0, 0].imag # surface
fo.write(
str(k) + " " + str(energy) + " " + str(ds) + " " +
str(db) + "\n")