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

print '    MeshCutoff (Rydberg)     TotalEnergy (eV)'
print '------------------------------------------------'
for mcut in range(30,200,10)*Rydberg:
    el = electronDensityParameters(mesh_cutoff=mcut)
    method = KohnShamMethod(electron_density_parameters=el)
    print '\t', mcut.inUnitsOf(Rydberg), '\t\t\t', \
          calculateTotalEnergy(method.apply(h2o)).inUnitsOf(eV)