# -------------------------------------------------------------
# Bulk Configuration
# -------------------------------------------------------------

# Set up lattice
vector_a = [2.88903, 0.0, 0.0]*Angstrom
vector_b = [-1.44451, 2.50197, 0.0]*Angstrom
vector_c = [0.0, 0.0, 40.0]*Angstrom
lattice = UnitCell(vector_a, vector_b, vector_c)

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

# Define coordinates
fractional_coordinates = [[ 0.749999669084,  0.5           ,  0.175654000711],
                          [ 0.749999669084,  0.5           ,  0.352570000323],
                          [ 0.749999669084,  0.5           ,  0.529485999935],
                          [ 0.749999669084,  0.5           ,  0.706401999547],
                          [ 0.416666424719,  0.833333341397,  0.234626000582],
                          [ 0.416666424719,  0.833333341397,  0.411542000194],
                          [ 0.416666424719,  0.833333341397,  0.588457999806],
                          [ 0.416666424719,  0.833333341397,  0.765373999418],
                          [ 0.083334237113,  0.166666658603,  0.293598000453],
                          [ 0.083334237113,  0.166666658603,  0.470514000065],
                          [ 0.083334237113,  0.166666658603,  0.647429999677],
                          [ 0.083334237113,  0.166666658603,  0.824345999289]]

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

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

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

k_point_sampling = MonkhorstPackGrid(
    na=11,
    nb=11,
    )
numerical_accuracy_parameters = NumericalAccuracyParameters(
    density_mesh_cutoff=45.0*Hartree,
    k_point_sampling=k_point_sampling,
    )

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

bulk_configuration.setCalculator(calculator)
nlprint(bulk_configuration)
bulk_configuration.update()

# -------------------------------------------------------------
# Partial Electron Density
# -------------------------------------------------------------
kpoints = RegularKpointGrid(
    ka_range=[-0.05, 0.05],
    kb_range=[-0.05, 0.05],
    kc_range=[0.0, 0.0],
    na=5,
    nb=5,
    nc=1,
    )

partial_electron_density = PartialElectronDensity(
    configuration=bulk_configuration,
    kpoints=kpoints,
    energy_range=[-0.5, 0.5]*eV,
    band_indices=All,
    spectrum_method=GaussianBroadening(0.1*eV),
    )