# Set minimal log verbosity
setVerbosity(MinimalLog)

# %% bulk_configuration

# Set up lattice
vector_a = [3.8400140859116654, 0.0, 0.0]*Angstrom
vector_b = [-2.3513304794962353e-16, 3.8400140859116654, 0.0]*Angstrom
vector_c = [0.0, 0.0, 29.888932833784352]*Angstrom
lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
elements = [Silver, Silver, Silver, Silver, Silver, Silver, Silver, Silver,
            Silver, Silver, Silver, Silver, Silicon, Silicon, Silicon, Silicon,
            Silicon, Silicon, Silicon, Silicon, Silicon, Silicon, Silicon,
            Silicon, Silicon]

# Define coordinates
fractional_coordinates = [[ 0.25          ,  0.75          ,  0.033457199879],
                          [ 0.75          ,  0.25          ,  0.033457199879],
                          [ 0.25          ,  0.25          ,  0.101805240653],
                          [ 0.75          ,  0.75          ,  0.101805240653],
                          [ 0.25          ,  0.75          ,  0.170153281426],
                          [ 0.75          ,  0.25          ,  0.170153281426],
                          [ 0.25          ,  0.25          ,  0.2385013222  ],
                          [ 0.75          ,  0.75          ,  0.2385013222  ],
                          [ 0.25          ,  0.75          ,  0.306849362973],
                          [ 0.75          ,  0.25          ,  0.306849362973],
                          [ 0.25          ,  0.25          ,  0.375197403747],
                          [ 0.75          ,  0.75          ,  0.375197403747],
                          [ 0.25          ,  0.75          ,  0.421464791126],
                          [ 0.75          ,  0.75          ,  0.466887958543],
                          [ 0.75          ,  0.25          ,  0.512311125959],
                          [ 0.25          ,  0.25          ,  0.557734293375],
                          [ 0.25          ,  0.75          ,  0.603157460791],
                          [ 0.75          ,  0.75          ,  0.648580628207],
                          [ 0.75          ,  0.25          ,  0.694003795624],
                          [ 0.25          ,  0.25          ,  0.73942696304 ],
                          [ 0.25          ,  0.75          ,  0.784850130456],
                          [ 0.75          ,  0.75          ,  0.830273297872],
                          [ 0.75          ,  0.25          ,  0.875696465288],
                          [ 0.25          ,  0.25          ,  0.921119632704],
                          [ 0.25          ,  0.75          ,  0.966542800121]]

# Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates
    )



# LCAOCalculator

#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = HybridGGA.HSE06MetallicLocalDDH

k_point_sampling = KpointDensity(
    density_a=4.0*Angstrom,
    density_b=4.0*Angstrom,
    density_c=4.0*Angstrom
)

numerical_accuracy_parameters = NumericalAccuracyParameters(
    k_point_sampling=k_point_sampling
)

#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = [
    GGABasis.Silicon_SingleZetaPolarized,
    GGABasis.Silver_SingleZetaPolarized,
    ]

calculator = LCAOCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=numerical_accuracy_parameters,
    checkpoint_handler=NoCheckpointHandler
)


# Set Calculator
bulk_configuration.setCalculator(calculator)

bulk_configuration.update()
nlsave('Ag-Si-interface.hdf5', bulk_configuration)


# Calculate local exact exchange fraction
local_exchange_fraction = localExactExchangeFraction(bulk_configuration)
nlsave('Ag-Si-interface.hdf5', local_exchange_fraction)