from ATK.TwoProbe import *

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

# Calculate energy spectrum for the two H atoms
mpsh_spectrum = calculateProjectedHamiltonianEnergySpectrum(
    scf, projection_atoms = [3,4]
    )

# Store energy spectrum in a VNL file
vnl_file = VNLFile("lih2li-mpsh.vnl")
vnl_file.addToSample(mpsh_spectrum,'lih2li-mpsh')