def __init__(self, *args, **kwargs):
kwargs['Hamiltonian_SCC'] = 'Yes' # SCC = self-consistency charges
kwargs['Hamiltonian_ShellResolvedSCC'] = 'No' # Use l-dependent Hubbard values ?
kwargs['Hamiltonian_OrbitalResolvedSCC'] = 'No'
kwargs['Hamiltonian_SCCTolerance'] = '1e-5' # SCC convergence criterion
kwargs['Hamiltonian_MaxSCCIterations'] = 250
kwargs['maximum_angular_momenta'] = {'Xx': MAM1, 'Yy': MAM2}
kwargs['Hamiltonian_Charge'] = '0.000000'
kwargs['Hamiltonian_ReadInitialCharges'] = 'No' # DFTB-equivalent of restarting from saved electron density
kwargs['Hamiltonian_Filling'] = 'Fermi {'
kwargs['Hamiltonian_Filling_empty'] = 'Temperature [Kelvin] = 300'
kwargs['Hamiltonian_PolynomialRepulsive'] = 'SetForAll {Yes}' # Use polynomial or spline repulsive ?
kwargs['Hamiltonian_Eigensolver'] = 'RelativelyRobust {}'
DftbPlusCalculator.__init__(self, *args, **kwargs)
def __init__(self, *args, **kwargs):
kwargs['Hamiltonian_SCC'] = 'No'
kwargs['Hamiltonian_ShellResolvedSCC'] = 'No'
kwargs['Hamiltonian_OrbitalResolvedSCC'] = 'No'
kwargs['maximum_angular_momenta'] = {'Si': 1}
DftbPlusCalculator.__init__(self, *args, **kwargs)