def __init__(self, atoms, kpts=(1,1,1), use_spline=False,
maximum_angular_momenta={}, **kwargs):
if type(kpts) == float or type(kpts) == int:
mp = kptdensity2monkhorstpack(atoms, kptdensity=kpts, even=False)
kpts = tuple(mp)
if use_spline:
kwargs['Hamiltonian_PolynomialRepulsive'] = 'SetForAll { No }'
else:
kwargs['Hamiltonian_PolynomialRepulsive'] = 'SetForAll { Yes }'
if type(kpts) == float or type(kpts) == int:
mp = kptdensity2monkhorstpack(atoms, kptdensity=kpts, even=False)
kpts = tuple(mp)
kwargs['Hamiltonian_MaxAngularMomentum_'] = ''
symbols = atoms.get_chemical_symbols()
unique_symbols = list(set(symbols))
for s in unique_symbols:
key = 'Hamiltonian_MaxAngularMomentum_%s' % s
maxmom = maximum_angular_momenta[s]
kwargs[key] = 'spd'[maxmom].__repr__()
kwargs['Hamiltonian_SCC'] = 'Yes'
kwargs['Hamiltonian_ShellResolvedSCC'] = 'No'
Dftb.__init__(self, atoms=atoms, kpts=kpts, **kwargs)
def __init__(self,
atoms,
kpts=(1, 1, 1),
use_spline=False,
maximum_angular_momenta={},
read_chg=False,
label='dftb_run',
**extra_dftbplus_kwargs):
if type(kpts) == float or type(kpts) == int:
mp = kptdensity2monkhorstpack(atoms, kptdensity=kpts, even=False)
kpts = tuple(mp)
s = 'No' if use_spline else 'Yes'
polyrep = 'SetForAll { %s }' % s
self.read_chg = read_chg
parameters = {
'Hamiltonian_SCC': 'Yes',
'Hamiltonian_OrbitalResolvedSCC': 'Yes',
'Hamiltonian_SCCTolerance': '1e-5',
'Hamiltonian_MaxSCCIterations': 250,
'Hamiltonian_MaxAngularMomentum_': '',
'Hamiltonian_Charge': '0.000000',
'Hamiltonian_ReadInitialCharges': 'No',
'Hamiltonian_Filling': 'Fermi {',
'Hamiltonian_Filling_empty': 'Temperature [Kelvin] = 500',
'Hamiltonian_PolynomialRepulsive': polyrep,
'Hamiltonian_Eigensolver': 'RelativelyRobust {}',
}
symbols = atoms.get_chemical_symbols()
unique_symbols = list(set(symbols))
for s in unique_symbols:
key = 'Hamiltonian_MaxAngularMomentum_%s' % s
maxmom = maximum_angular_momenta[s]
parameters[key] = 'spd'[maxmom].__repr__()
parameters.update(extra_dftbplus_kwargs)
Dftb.__init__(self, label=label, kpts=kpts, atoms=atoms, **parameters)
