from ATK.KohnSham import *
from timestamp import atkTimestamp

basis_sets = [
    SingleZeta,
    SingleZetaPolarized,
    DoubleZeta,
    DoubleZetaPolarized,
    DoubleZetaDoublePolarized
    ]

atoms = [Hydrogen]*2

positions = [(0.0,0.0,0.0),(0.0,0.0,0.802)]*Angstrom

hydrogen_molecule = MoleculeConfiguration(
    elements=atoms,
    cartesian_coordinates=positions
    )

for basisset in basis_sets:
    basis_set_params = basisSetParameters(
        type=basisset,
        element=Hydrogen
        )
    dft_method = KohnShamMethod(
        basis_set_parameters=basis_set_params
        )
    
    start = atkTimestamp() 
    print 'SCF calculation started at ',
    print start
    scf = executeSelfConsistentCalculation(
        method=dft_method,
        atomic_configuration=hydrogen_molecule
        )
    end =  atkTimestamp()
    print 'SCF calculation ended at ',
    print end
    print 'Calculation took: %s' % str(end-start)
    print 50*'-'