# -*- coding: utf-8 -*-
# -------------------------------------------------------------
# Two-probe Configuration
# -------------------------------------------------------------

# -------------------------------------------------------------
# Left Electrode
# -------------------------------------------------------------

# Set up lattice
vector_a = [6.0, 0.0, 0.0]*Angstrom
vector_b = [0.0, 6.0, 0.0]*Angstrom
vector_c = [0.0, 0.0, 8.7]*Angstrom
left_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
left_electrode_elements = [Carbon, Carbon, Carbon]

# Define coordinates
left_electrode_coordinates = [[ 3.  ,  3.  ,  1.45],
                              [ 3.  ,  3.  ,  4.35],
                              [ 3.  ,  3.  ,  7.25]]*Angstrom

# Set up configuration
left_electrode = BulkConfiguration(
    bravais_lattice=left_electrode_lattice,
    elements=left_electrode_elements,
    cartesian_coordinates=left_electrode_coordinates
    )

# -------------------------------------------------------------
# Right Electrode
# -------------------------------------------------------------

# Set up lattice
vector_a = [6.0, 0.0, 0.0]*Angstrom
vector_b = [0.0, 6.0, 0.0]*Angstrom
vector_c = [0.0, 0.0, 8.7]*Angstrom
right_electrode_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
right_electrode_elements = [Carbon, Carbon, Carbon]

# Define coordinates
right_electrode_coordinates = [[ 3.  ,  3.  ,  1.45],
                               [ 3.  ,  3.  ,  4.35],
                               [ 3.  ,  3.  ,  7.25]]*Angstrom

# Set up configuration
right_electrode = BulkConfiguration(
    bravais_lattice=right_electrode_lattice,
    elements=right_electrode_elements,
    cartesian_coordinates=right_electrode_coordinates
    )

# -------------------------------------------------------------
# Central Region
# -------------------------------------------------------------

# Set up lattice
vector_a = [6.0, 0.0, 0.0]*Angstrom
vector_b = [0.0, 6.0, 0.0]*Angstrom
vector_c = [0.0, 0.0, 71.5]*Angstrom
central_region_lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
central_region_elements = [Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
                           Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
                           Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon]

# Define coordinates
central_region_coordinates = [[  3.  ,   3.  ,   1.45],
                              [  3.  ,   3.  ,   4.35],
                              [  3.  ,   3.  ,   7.25],
                              [  3.  ,   3.  ,  10.15],
                              [  3.  ,   3.  ,  13.05],
                              [  3.  ,   3.  ,  15.95],
                              [  3.  ,   3.  ,  18.85],
                              [  3.  ,   3.  ,  21.75],
                              [  3.  ,   3.  ,  24.65],
                              [  3.  ,   3.  ,  27.55],
                              [  3.  ,   3.  ,  30.45],
                              [  3.  ,   3.  ,  33.35],
                              [  3.  ,   3.  ,  38.15],
                              [  3.  ,   3.  ,  41.05],
                              [  3.  ,   3.  ,  43.95],
                              [  3.  ,   3.  ,  46.85],
                              [  3.  ,   3.  ,  49.75],
                              [  3.  ,   3.  ,  52.65],
                              [  3.  ,   3.  ,  55.55],
                              [  3.  ,   3.  ,  58.45],
                              [  3.  ,   3.  ,  61.35],
                              [  3.  ,   3.  ,  64.25],
                              [  3.  ,   3.  ,  67.15],
                              [  3.  ,   3.  ,  70.05]]*Angstrom

# Set up configuration
central_region = BulkConfiguration(
    bravais_lattice=central_region_lattice,
    elements=central_region_elements,
    cartesian_coordinates=central_region_coordinates
    )

device_configuration = DeviceConfiguration(
    central_region,
    [left_electrode, right_electrode]
    )

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = [
    LDABasis.Carbon_SingleZetaPolarized,
    ]

#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = LSDA.PZ

#----------------------------------------
# Numerical Accuracy Settings
#----------------------------------------
left_electrode_k_point_sampling = MonkhorstPackGrid(
    nc=36,
    )
left_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=left_electrode_k_point_sampling,
    )

right_electrode_k_point_sampling = MonkhorstPackGrid(
    nc=36,
    )
right_electrode_numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=right_electrode_k_point_sampling,
    )

device_k_point_sampling = MonkhorstPackGrid(
    nc=36,
    )
device_numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=device_k_point_sampling,
    )

#----------------------------------------
# Poisson Solver Settings
#----------------------------------------
left_electrode_poisson_solver = FastFourier2DSolver(
    boundary_conditions=[[PeriodicBoundaryCondition(),PeriodicBoundaryCondition()],
                         [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()],
                         [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()]]
    )

right_electrode_poisson_solver = FastFourier2DSolver(
    boundary_conditions=[[PeriodicBoundaryCondition(),PeriodicBoundaryCondition()],
                         [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()],
                         [PeriodicBoundaryCondition(),PeriodicBoundaryCondition()]]
    )

#----------------------------------------
# Electrode Calculators
#----------------------------------------
left_electrode_calculator = LCAOCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=left_electrode_numerical_accuracy_parameters,
    poisson_solver=left_electrode_poisson_solver,
    )

right_electrode_calculator = LCAOCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=right_electrode_numerical_accuracy_parameters,
    poisson_solver=right_electrode_poisson_solver,
    )

#----------------------------------------
# Device Calculator
#----------------------------------------
calculator = DeviceLCAOCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=device_numerical_accuracy_parameters,
    electrode_calculators=
        [left_electrode_calculator, right_electrode_calculator],
    )

device_configuration.setCalculator(calculator)

# -------------------------------------------------------------
# Initial State
# -------------------------------------------------------------
initial_spin = InitialSpin(scaled_spins=[1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0])
device_configuration.setCalculator(
    calculator,
    initial_spin=initial_spin,
)
device_configuration.update()
nlsave('para.hdf5', device_configuration)
nlprint(device_configuration)