num_a2 = 512
num_moments = 12000
# make config object which caries info about
# - the number of decomposition parts [nx, ny],
# - lengths of structure [lx, ly]
# - boundary conditions, setting True as periodic boundary conditions, and False elsewise,
# - info if the exported hopping and onsite data should be complex,
# - info of the precision of the exported hopping and onsite data, 0 - float, 1 - double, and 2 - long double.
configuration = kite.Configuration(divisions=[nx, ny],
length=[num_a1, num_a2],
boundaries=[True, True],
is_complex=False,
precision=0,
spectrum_range=[e_min, e_max])
calculation = kite.Calculation(configuration)
calculation.dos(num_points=5000,
num_moments=num_moments,
num_random=1,
num_disorder=1)
# export the lattice from the lattice object, config and calculation object and the name of the file
# the disorder is optional. If there is disorder in the lattice for now it should be given separately
kite.config_system(complete_lattice,
configuration,
calculation,
filename='dos_' + name[:-4] +
'_{}_moments.h5'.format(num_moments))
# load a honeycomb lattice and structural disorder
nx = ny = 1
lx = 512
ly = 512
# make config object which caries info about
# - the number of decomposition parts [nx, ny],
# - lengths of structure [lx, ly]
# - boundary conditions, setting True as periodic boundary conditions, and False elsewise,
# - info if the exported hopping and onsite data should be complex,
# - info of the precision of the exported hopping and onsite data, 0 - float, 1 - double, and 2 - long double.
# - scaling, if None it's automatic, if present select spectrum_bound=[e_min, e_max]
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=False,
precision=1)
# require the calculation of dos
num_moments = 512
calculation = kite.Calculation(configuration)
calculation.dos(num_points=1000,
num_moments=num_moments,
num_random=5,
num_disorder=1)
# configure the *.h5 file
kite.config_system(lattice,
configuration,
calculation,
filename='vacancies.h5',
disorder_structural=disorder_structural)
disorder_strength_and * int(use_disorder == True),
disorder_strength * int(use_disorder == True), k, sigma, lx)
if os.path.isdir(dirname):
shutil.rmtree(dirname)
os.mkdir(dirname)
os.chdir(dirname)
# configure the *.h5 file
name = 'gaussian_wavepacket.h5'
if use_disorder:
kite.config_system(
lattice,
configuration,
calculation,
filename=name,
disorder=disorder,
disorder_structural=[struc_disorder_one, struc_disorder_two])
else:
kite.config_system(lattice, configuration, calculation, filename=name)
pb.utils.tic() # measure the time
# # I have an alias for KITEx in zsh, useful for having everything in one script
sp = subprocess.Popen(
['/usr/bin/bash', '-i', '-c', 'KITEwavepacketLeib {}'.format(name)])
sp.communicate()
pb.utils.toc('Time for time evolution ')
# - scaling, if None it's automatic, if present select spectrum_bound=[e_min, e_max]
configuration = kite.Configuration(divisions=[nx, ny],
length=[l1, l2],
boundaries=[True, True],
is_complex=False,
precision=1,
spectrum_range=[-10, 10])
# require the calculation of DOS
num_moments = 1000
calculation = kite.Calculation(configuration)
calculation.dos(num_moments=num_moments,
num_random=1,
num_disorder=1,
num_points=1000)
# make modification object which caries info about
# for a quick check, let's make a Pybinding model and check the DOS
model = pb.Model(lattice, pb.rectangle(100, 100),
pb.translational_symmetry(a1=50, a2=50))
# if you would like to specify Disorder, use other function that takes of converting KITE to Pybinding disorder objects
# model = kite.make_pybinding_model(lattice)
# dos = pb.kpm(model).calc_dos(np.linspace(-4, 4, 2000), broadening=1e-2, num_random=1)
# dos.plot()
# plt.show()
# configure the *.h5 file
kite.config_system(lattice,
configuration,
calculation,
filename='tblg_{:.3f}.h5'.format(angle))
([1, +1], 'A', 'A', t_nn),
([1, +1], 'B', 'B', t_nn),
([1, -2], 'A', 'A', t_nn),
([1, -2], 'B', 'B', t_nn),
)
lat.min_neighbors = 2
return lat
lattice = graphene(nearest_neighbors=3)
lx = int(sys.argv[1])
ly = int(sys.argv[2])
domain_decompose_1 = int(sys.argv[3])
domain_decompose_2 = int(sys.argv[4])
num_moments = int(sys.argv[5])
emin, emax = -3.01 * np.abs(t) - 6 * t_nn, 3.01 * np.abs(t) + 6 * t_nn
configuration = kite.Configuration(divisions=[domain_decompose_1, domain_decompose_2], length=[lx, ly],
boundaries=[True, True], is_complex=False, precision=1, spectrum_range=[emin, emax])
calculation = kite.Calculation(configuration)
calculation.dos(num_points=1000, num_moments=num_moments, num_random=1, num_disorder=1)
name = 'dos_gr_nnn.h5'
kite.config_system(lattice, configuration, calculation, filename=name)
lattice = graphene_initial()
divX = 1
divY = 1
sizeX = 256
sizeY = 256
NumMoments = 512
energy_scale = 3.1
configuration = kite.Configuration(
divisions=[divX, divY],
length=[sizeX, sizeY],
boundaries=[True, True],
is_complex=False,
precision=0,
spectrum_range=[-energy_scale, energy_scale])
calculation = kite.Calculation(configuration)
calculation.conductivity_optical(num_points=256,
num_moments=NumMoments,
num_random=1,
num_disorder=1,
direction="xx",
temperature=0.01)
kite.config_system(lattice,
configuration,
calculation,
filename="graphene_condopt.h5")
# make a graphene lattice
lattice = graphene()
disorder = kite.Disorder(lattice)
#disorder.add_disorder('A', 'Uniform', +0.0, 0.5)
#disorder_struc = kite.StructuralDisorder(lattice, position=[1, 1])
#disorder_struc.add_vacancy('A')
# number of decomposition parts in each direction of matrix.
# This divides the lattice into various sections, each of which is calculated in parallel
nx = 1
ny = 1
nz = 2
# number of unit cells in each direction.
lx = ly = lz = 128
# make config object which caries info about
# - the number of decomposition parts [nx, ny],
# - lengths of structure [lx, ly]
# - boundary conditions, setting True as periodic boundary conditions, and False elsewise,
# - info if the exported hopping and onsite data should be complex,
# - info of the precision of the exported hopping and onsite data, 0 - float, 1 - double, and 2 - long double.
# - scaling, if None it's automatic, if present select spectrum_bound=[e_min, e_max]
configuration = kite.Configuration(divisions=[nx, ny, nz], length=[lx, ly, lz], boundaries=[True, True, True],
is_complex=False, precision=1)
# require the calculation of DOS
calculation = kite.Calculation(configuration)
calculation.dos(num_points=1000, num_moments=128, num_random=1, num_disorder=1)
# configure the *.h5 file
kite.config_system(lattice, configuration, calculation, filename='example_initial.h5')
# - boundary conditions, setting True as periodic boundary conditions, and False elsewise,
# - info if the exported hopping and onsite data should be complex,
# - info of the precision of the exported hopping and onsite data, 0 - float, 1 - double, and 2 - long double.
# - scaling, if None it's automatic, if present select spectrum_bound=[e_min, e_max]
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=True,
precision=0)
calculation = kite.Calculation(configuration)
# require the calculation of DOS and conductivity_dc
calculation.dos(num_points=1000,
num_moments=512,
num_random=10,
num_disorder=1)
calculation.conductivity_dc(num_points=1000,
num_moments=256,
num_random=50,
num_disorder=1,
direction='xy',
temperature=100)
# configure the *.h5 file
kite.config_system(lattice,
configuration,
calculation,
filename='haldane.h5',
disorder=disorder)
# ATTENTION: to generate the conductivity data file for a desired window of Fermi energies, please use
#./KITE-tools h5_file.h --CondDC -F Emin Emax NumPoints
#See ./KITE-tools --help for more options
a1 = np.array([1, 0])
a2 = np.array([0, 1])
lat = pb.Lattice(
a1=a1, a2=a2
)
lat.add_sublattices(
('A', [0, 0], onsite[0])
)
lat.add_hoppings(
([1, 0], 'A', 'A', - 1),
([0, 1], 'A', 'A', - 1)
)
return lat
lattice = square_lattice()
nx = ny = 2
lx = ly = 256
configuration = kite.Configuration(divisions=[nx, ny], length=[lx, ly], boundaries=[True, True],
is_complex=True, precision=1, spectrum_range=[-4.1,4.1])
calculation = kite.Calculation(configuration)
mod = kite.Modification(magnetic_field = 40)
calculation.conductivity_dc(num_points=1000, num_moments=32, num_random=1,
direction='xy', temperature=0.01)
kite.config_system(lattice, configuration, calculation, modification=mod, filename='config.h5')
#
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=True,
precision=1)
calculation = kite.Calculation(configuration)
# DC conductivity
calculation.conductivity_dc(num_points=6000,
num_moments=2048,
num_random=1,
num_disorder=1,
direction='xy',
temperature=1)
# Optical conductivity
calculation.conductivity_optical(num_points=200,
num_moments=2048,
num_random=1,
num_disorder=1,
direction='xx')
# configure the *.h5 file
kite.config_system(lattice,
configuration,
calculation,
filename='qahe_disorder.h5',
disorder=disorder)
# inside the main cell
([0, 0], 'A', 'B', t),
# between neighboring cells
([-1, 0], 'A', 'B', t),
([0, -1], 'A', 'B', t),
([-1, -1], 'A', 'B', t))
return lat
# load a square lattice
lattice = checkboard_lattice((-0.1, 0.1))
# number of decomposition parts in each direction of matrix. This divides the lattice into various sections,
# each of which is calculated in parallel
nx = ny = 2
# number of unit cells in each direction.
lx = ly = 512
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=False,
precision=1)
# require the calculation of DOS
calculation = kite.Calculation(configuration)
calculation.dos(num_points=1000, num_moments=512, num_random=5, num_disorder=1)
# configure the *.h5 file
kite.config_system(lattice,
configuration,
calculation,
filename='checkboard_lattice.h5')
# make config object which caries info about
# - the number of decomposition parts [nx, ny],
# - lengths of structure [lx, ly]
# - boundary conditions, setting True as periodic boundary conditions, and False elsewise,
# - info if the exported hopping and onsite data should be complex,
# - info of the precision of the exported hopping and onsite data, 0 - float, 1 - double, and 2 - long double.
# - scaling, if None it's automatic, if present select spectrum_bound=[e_min, e_max]
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=False,
precision=1)
# manual scaling
# configuration = kite.Configuration(divisions=[nx, ny], length=[lx, ly], boundaries=[True, True],
# is_complex=False, precision=1, spectrum_range=[-10, 10])
# require the calculation of DOS
calculation = kite.Calculation(configuration)
calculation.dos(num_points=10000,
num_moments=2048,
num_random=1,
num_disorder=1)
# configure the *.h5 file
kite.config_system(lattice,
configuration,
calculation,
filename='mixed_disorder.h5',
disorder=disorder,
disorder_structural=disorder_struc)
lx = ly = 512
# make config object which caries info about
# - the number of decomposition parts [nx, ny],
# - lengths of structure [lx, ly]
# - boundary conditions, setting True as periodic boundary conditions, and False elsewise,
# - info if the exported hopping and onsite data should be complex,
# - info of the precision of the exported hopping and onsite data, 0 - float, 1 - double, and 2 - long double.
# - scaling, if None it's automatic, if present select spectrum_bound=[e_min, e_max]
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=False,
precision=1)
# require the calculation of DOS and conductivity_optical
calculation = kite.Calculation(configuration)
calculation.dos(num_points=4096,
num_moments=512,
num_random=10,
num_disorder=1)
calculation.conductivity_optical(num_points=1024,
num_disorder=1,
num_random=5,
num_moments=256,
direction='xx')
# configure the *.h5 file
kite.config_system(lattice,
configuration,
calculation,
filename='optcond_gaussian_disorder.h5',
disorder=disorder)
lat.add_hoppings(([0, 0], 'A', 'B', -t), ([-1, 0], 'A', 'B', -t),
([-1, 1], 'A', 'B', -t))
return lat
# make a graphene lattice
lattice = graphene([0, 0])
# number of decomposition parts in each direction of matrix.
# This divides the lattice into various sections, each of which is calculated in parallel
nx = ny = 1
# number of unit cells in each direction.
lx = ly = 512
# make config object which caries info about
# - the number of decomposition parts [nx, ny],
# - lengths of structure [lx, ly]
# - boundary conditions, setting True as periodic boundary conditions, and False elsewise,
# - info if the exported hopping and onsite data should be complex,
# - info of the precision of the exported hopping and onsite data, 0 - float, 1 - double, and 2 - long double.
# - scaling, if None it's automatic, if present select spectrum_bound=[e_min, e_max]
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=False,
precision=1)
# require the calculation of DOS
calculation = kite.Calculation(configuration)
calculation.dos(num_points=1000, num_moments=512, num_random=1, num_disorder=1)
# configure the *.h5 file
kite.config_system(lattice, configuration, calculation, filename='graphene.h5')
# Add hoppings
lat.add_hoppings(([1, 0], 'A', 'A', -1), ([0, 1], 'A', 'A', -1))
return lat
# load a square lattice
lattice = square_lattice()
# number of decomposition parts in each direction of matrix. This divides the lattice into various sections,
# each of which is calculated in parallel
nx = ny = 1
# number of unit cells in each direction.
lx = ly = 256
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=False,
precision=1,
spectrum_range=[-4.2, 4.2])
# require the calculation of DOS
calculation = kite.Calculation(configuration)
calculation.dos(num_points=1024,
num_moments=1024,
num_random=1,
num_disorder=1)
# configure the *.h5 file
kite.config_system(lattice,
configuration,
calculation,
filename='square_lattice.h5')
LIM = 10
nx = ny = 4
lx = ly = int(sys.argv[1])
weights = [
float(sys.argv[4]),
float(sys.argv[5]),
float(sys.argv[6]),
float(sys.argv[7]),
float(sys.argv[8]),
float(sys.argv[9]),
float(sys.argv[10]),
float(sys.argv[11])
]
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=True,
precision=1,
spectrum_range=[-LIM, LIM])
calculation_arpes = kite.Calculation(configuration)
calculation_arpes.arpes(k_vector=k_path,
num_moments=moments,
weight=weights,
num_disorder=1)
kite.config_system(lattice,
configuration,
calculation_arpes,
filename='config.h5',
disorder=disorder)
# number of decomposition parts in each direction of matrix.
# This divides the lattice into various sections, each of which is calculated in parallel
nx = ny = 1
# number of unit cells in each direction.
lx = ly = 512
# make config object which caries info about
# - the number of decomposition parts [nx, ny],
# - lengths of structure [lx, ly]
# - boundary conditions, setting True as periodic boundary conditions, and False elsewise,
# - info if the exported hopping and onsite data should be complex,
# - info of the precision of the exported hopping and onsite data, 0 - float, 1 - double, and 2 - long double.
# - scaling, if None it's automatic, if present select spectrum_bound=[e_min, e_max]
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=False,
precision=1)
# define grid
num_points = 15
energy = [(1.0 / num_points * i) * 3.5 for i in range(num_points)]
# require the calculation of singleshot_conductivity_dc
calculation = kite.Calculation(configuration)
calculation.singleshot_conductivity_dc(energy=energy,
num_moments=512,
num_random=2,
num_disorder=1,
direction='yy',
eta=0.02)
# configure the *.h5 file
kite.config_system(lattice, configuration, calculation, filename='phyy.h5')
b1, b2 = lattice.reciprocal_vectors()
Gamma = [0, 0]
R = b1[0:2] + b2[0:2]
M = b1[0:2]
K = [0.23 * np.pi, 0]
points = [K, K]
k_path = pb.results.make_path(*points)
weights = 1.0
SCALE = 4.02 + W / 2.0
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=True,
precision=1,
spectrum_range=[-SCALE, SCALE])
calculation = kite.Calculation(configuration)
# calculation.singleshot_conductivity_dc(energy=energy, num_moments=N, num_random=1, num_disorder=1, direction='yy', eta=scattering)
# calculation.dos(num_points=1000, num_moments=N, num_random=1, num_disorder=1)
calculation.arpes(k_vector=k_path,
num_moments=N,
weight=weights,
num_disorder=1)
kite.config_system(lattice,
configuration,
calculation,
filename=name,
disorder=disorder)
# - info if the exported hopping and onsite data should be complex,
# - info of the precision of the exported hopping and onsite data, 0 - float, 1 - double, and 2 - long double.
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=True,
precision=1,
spectrum_range=[-10, 10])
# require the calculation of LDOS
calculation = kite.Calculation(configuration)
# configure the *.h5 file
calculation.dos(num_points=1000, num_moments=512, num_random=5, num_disorder=1)
kite.config_system(lattice,
configuration,
calculation,
filename='Adatoms.h5',
disorder_structural=disorded_structural)
# make calculation object which caries info about
# - the name of the function
# DOS - denstity of states == 1,
# CondXX - conductivity in xx direction == 2,
# CondXY - conductivity in xy direction == 3,
# OptCond - optical conductivity == 4
# SpinCond - spin conductivity == 5
# - number of moments for the calculation,
# - number of different random vector realisations,
# - number of disorder realisations.
# make modification object which caries info about (TODO: Other modifications can be added here)
# Add sublattices
lat.add_sublattices(
# name, position, and onsite potential
('A', [0, 0], onsite[0])
)
# Add hoppings
lat.add_hoppings(
([1, 0], 'A', 'A', - 1),
([0, 1], 'A', 'A', - 1)
)
return lat
# load a square lattice
lattice = square_lattice([0])
# number of decomposition parts in each direction of matrix. This divides the lattice into various sections,
# each of which is calculated in parallel
nx = ny = 2
# number of unit cells in each direction.
lx = 256
ly = 256
configuration = kite.Configuration(divisions=[nx, ny], length=[lx, ly], boundaries=[True, True],
is_complex=False, precision=1, spectrum_range=[-4.1,4.1])
calculation_ldos = kite.Calculation(configuration)
calculation_ldos.ldos(energy=np.linspace(-1, 1, 100), num_moments=32, num_disorder=1, position=[4,3], sublattice='A')
kite.config_system(lattice, configuration, calculation_ldos, filename='config.h5')
lat.add_hoppings(([1, 0], 'A', 'A', -1), ([0, 1], 'A', 'A', -1))
return lat
lattice = square_lattice()
nx = ny = 1
lx = ly = 256
configuration = kite.Configuration(divisions=[nx, ny],
length=[lx, ly],
boundaries=[True, True],
is_complex=True,
precision=1,
spectrum_range=[-4.1, 4.1])
calculation = kite.Calculation(configuration)
mod = kite.Modification(magnetic_field=40)
calculation.dos(num_points=4096, num_moments=512, num_random=1, num_disorder=1)
calculation.conductivity_dc(num_points=1000,
num_moments=1024,
num_random=1,
direction='xy',
temperature=0.01)
kite.config_system(lattice,
configuration,
calculation,
modification=mod,
filename='square_condDC.h5')
