from ATK.TwoProbe import *

# Restore calculation
lih2li_scf = restoreSelfConsistentCalculation('lih2li-scf.nc')

# Read old atomic configuration 
vnl_file = VNLFile("lih2li.vnl")
atomic_configuration = vnl_file.readAtomicConfigurations()["lih2li"]

# Calculate electron density from old NetCDF data
electron_density = calculateElectronDensity(lih2li_scf)

# Calculate local DOS for non-electrode atoms
ldos = calculateLocalDensityOfStates(
    lih2li_scf,
    energy = 0.0*eV,
    quantum_number = (0.0,0.0)
    )

# Store obtained results in vnl file using
# different IDs
vnl_file = VNLFile("lih2li-ldos.vnl")
vnl_file.addToSample(atomic_configuration,'lih2li-ldos')
vnl_file.addToSample(electron_density, 'lih2li-ldos')
vnl_file.addToSample(ldos, 'lih2li-ldos')