# -------------------------------------------------------------
# Bulk configuration
# -------------------------------------------------------------
lattice = Hexagonal(2.4612*Angstrom, 6.709*Angstrom)

elements = [Carbon, Carbon]

fractional_coordinates = [[0.0           , 0.0           , 0.5],
                          [0.333333333333, 0.666666666667, 0.5]]

bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=(5, 5, 1),
    )

calculator = LCAOCalculator(
    numerical_accuracy_parameters=numerical_accuracy_parameters,
    )

bulk_configuration.setCalculator(calculator)
bulk_configuration.update()

# -------------------------------------------------------------
# Hamiltonian derivatives
# -------------------------------------------------------------
hamiltonian_derivatives = HamiltonianDerivatives(
    bulk_configuration,
    repetitions=(5, 5, 1),
    )

# -------------------------------------------------------------
# Dynamical matrix
# -------------------------------------------------------------
dynamical_matrix = DynamicalMatrix(
    bulk_configuration,
    repetitions=(5, 5, 1),
    max_interaction_range=10*Angstrom,
    )

# -------------------------------------------------------------
# Electron Phonon Coupling
# -------------------------------------------------------------
k_a = numpy.linspace(0.323333, 0.343333, 11)
k_b = numpy.linspace(0.323333, 0.343333, 11)
k_c = numpy.linspace(0, 0, 1)
kpoints = [[a, b, c] for a in k_a for b in k_b for c in k_c]

q_a = numpy.linspace(-0.02, 0.02, 11)
q_b = numpy.linspace(-0.02, 0.02, 11)
q_c = numpy.linspace(0, 0, 1)
qpoints = [[a, b, c] for a in q_a for b in q_b for c in q_c]

electron_phonon_coupling = ElectronPhononCoupling(
    configuration=bulk_configuration,
    dynamical_matrix=dynamical_matrix,
    hamiltonian_derivatives=hamiltonian_derivatives,
    kpoints_fractional=kpoints,
    qpoints_fractional=qpoints,
    electron_bands=[3, 4],
    phonon_modes=All,
    energy_tolerance=0.03*eV,
    initial_state_energy_range=[-100,100]*eV,
    store_dense_coupling_matrices=False,
    )

# -------------------------------------------------------------
# Mobility
# -------------------------------------------------------------
mobility = Mobility(
    configuration=bulk_configuration,
    method=Full,
    electron_phonon_coupling=electron_phonon_coupling,
    )

nlsave('graphene_method_full.nc', mobility)