# Import the KohnSham module from ATK
from ATK.KohnSham import *
import ATK
ATK.setVerbosityLevel(1)
   
# Load molecule from VNLFile
h2o = VNLFile("h2o.vnl").readAtomicConfigurations()["h2o"]

# Perform a selc-consistent calculation
method = KohnShamMethod()
scf = method.apply(h2o)

print 'Total energy = ', calculateTotalEnergy(scf)