# -*- coding: utf-8 -*-
setVerbosity(MinimalLog)

# -------------------------------------------------------------
# Molecule Configuration
# -------------------------------------------------------------

# Define elements
elements = [Germanium]

# Define coordinates
cartesian_coordinates = [[ 0.,  0.,  0.]]*Angstrom

# Set up configuration
molecule_configuration = MoleculeConfiguration(
    elements=elements,
    cartesian_coordinates=cartesian_coordinates
    )

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = GGA.PBE

numerical_accuracy_parameters = NumericalAccuracyParameters(
    density_mesh_cutoff=120.0*Hartree,
    )

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

molecule_configuration.setCalculator(calculator)
nlprint(molecule_configuration)
molecule_configuration.update()
nlsave('Ge-atom-PBE.hdf5', molecule_configuration)

# -------------------------------------------------------------
# Total Energy
# -------------------------------------------------------------
total_energy = TotalEnergy(molecule_configuration)
nlsave('Ge-atom-PBE.hdf5', total_energy)
nlprint(total_energy)