def get_geometry(modify=True):
""" Create a 2d honeycomb lattice"""
n = int(qtwrap.get("cell_size")) # size of the unit cell
name = qtwrap.getbox("multilayer_type")
if name == "Twisted bilayer":
g = specialgeometry.twisted_bilayer(n)
elif name == "Aligned bilayer AA":
g = specialgeometry.twisted_multilayer(n, rot=[0, 0])
elif name == "Aligned bilayer AB":
gb = specialgeometry.multilayer_graphene(l=[0, 1])
g = specialgeometry.twisted_multilayer(n, rot=[0], g=gb, dz=6.0)
elif name == "Aligned trilayer ABC":
gb = specialgeometry.multilayer_graphene(l=[0, 1, 2])
g = specialgeometry.twisted_multilayer(n, rot=[0], g=gb, dz=6.0)
elif name == "Twisted trilayer 010":
g = specialgeometry.twisted_multilayer(n, rot=[0, 1, 0])
elif name == "Twisted trilayer 001":
g = specialgeometry.twisted_multilayer(n, rot=[0, 0, 1])
elif name == "Twisted bi-bilayer AB AB":
ps = [["AB", "AB"], [0, 1]]
g = specialgeometry.parse_twisted_multimultilayer(ps, n=n)
elif name == "Twisted bi-bilayer AB BA":
ps = [["AB", "BA"], [0, 1]]
g = specialgeometry.parse_twisted_multimultilayer(ps, n=n)
elif name == "Twisted bi-trilayer ABC":
ps = [["ABC", "ABC"], [0, 1]]
g = specialgeometry.parse_twisted_multimultilayer(ps, n=n)
else:
raise
# g = geometry.honeycomb_lattice()
# g = g.supercell(n)
if modify: g = modify_geometry(g) # remove atoms if necessary
return g
def show_dos(self):
comp = computing() # create the computing window
h = pickup_hamiltonian() # get the hamiltonian
nk = int(round(np.sqrt(get("nk_dos"))))
ndos = int(get("nume_dos"))
npol = int(get("numpol_dos"))
ndos = npol * 10
delta = get("delta_dos")
scale = 10.0 # scale for KPM
check_parallel() # check if there is parallelization
name = qtwrap.getbox("mode_dos") # mode of the DOS
if name == "KPM":
dos.dos(h,
use_kpm=True,
nk=nk,
ntries=1,
scale=scale,
delta=5 * delta,
energies=np.linspace(-5.0, 5.0, int(20. / delta)))
elif name == "Lowest":
numw = int(get("numw_dos")) # number of waves
energies = None
dos.dos2d(h, nk=nk, delta=delta, numw=numw)
else:
raise
execute_script("qh-dos --input DOS.OUT ")
comp.kill()
return
def show_ldos():
h = pickup_hamiltonian() # get the Hamiltonian
ew = abs(qtwrap.get("ldos_ewindow"))
energies = np.linspace(-ew, ew, 100)
delta = qtwrap.get("ldos_delta")
nk = int(qtwrap.get("ldos_nk"))
name = qtwrap.getbox("ldos_operator")
ldos.spatial_energy_profile(h,
operator=h.get_operator(name),
nk=nk,
delta=delta,
energies=energies)
execute_script(
'qh-map2d --input DOSMAP.OUT --xlabel Energy --ylabel "y-position" --zlabel DOS --title "Local DOS"'
)
def show_time_evolution():
h = pickup_hamiltonian() # get hamiltonian
try: i = open("SELECTED_SINGLE_ATOM.INFO").read()
except: i = 0
if i=="": i=0
else: i = int(i)
if h.has_spin:
i = i*2
if qtwrap.getbox("channel_time_evolution")=="Down": i += 1
# print(i) ; return
if h.has_eh: i = i*4
tmax = qtwrap.get("tmax_time_evolution") # maximum time
timeevolution.evolve_local_state(h,i=i,ts=np.linspace(0.,tmax,100),
mode="green")
execute_script("qh-multitimeevolution") # plot the result
def check_parallel():
"""Check if there is parallelization"""
if qtwrap.getbox("use_parallelization") == "Yes":
parallel.cores = parallel.maxcpu
else:
parallel.cores = 1 # single core