mulliken_population = calculateMullikenPopulation(self_consistent_calculation = scf)
print 'Up =',sum(mulliken_population.toArray()[0])
print 'Down =',sum(mulliken_population.toArray()[1])
m = MullikenPopulation(configuration)
print "Spin up populations", m.atoms(spin=Spin.Up)
print "Spin down populations", m.atoms(spin=Spin.Down)