def __init__(self, **kwargs):
p = parse_options(kwargs)
self.p = p
if p['txt'] == 'std':
self.out = sys.stdout
else:
self.out = open(p['txt'], 'w', 1)
print_parameters(p, self.out)
atoms = Atoms(p['atomsfile'])
print_atoms(atoms, self.out)
self.scf = SCF(p, self.out)
self.grid = GridDesc(p, atoms, self.out)
self.setups = Setups(atoms, self.out)
atoms.set_charges(self.setups)
self.fn = Occupations(atoms, self.setups, self.out)
self.density = Density(self.grid, self.setups, atoms)
self.hamiltonian = Hamiltonian(p, self.grid, self.setups, atoms,
self.density)
self.wfs = WaveFunctions(self.grid, self.fn)
