def initialize(self, paw, allocate=True):
BaseInducedField.initialize(self, paw, allocate)
# Artificial background electric field (linear response)
# TODO: change kickdir to general kick = [1e-3, 1-e3, 0] etc.
Fbgef_v = np.zeros((self.nv, ), dtype=float)
Fbgef_v[self.kickdir] = 1.0
self.Fbgef_v = Fbgef_v
# Initialize PAW object
paw.initialize_positions()
def initialize(self, paw, allocate=True):
BaseInducedField.initialize(self, paw, allocate)
# Artificial background electric field (linear response)
# TODO: change kickdir to general kick = [1e-3, 1-e3, 0] etc.
Fbgef_v = np.zeros((self.nv,), dtype=float)
Fbgef_v[self.kickdir] = 1.0
self.Fbgef_v = Fbgef_v
# Initialize PAW object
self.density.ghat.set_positions(self.atoms.get_scaled_positions())
paw.converge_wave_functions()
def initialize(self, paw, allocate=True):
BaseInducedField.initialize(self, paw, allocate)
assert hasattr(paw, 'time') and hasattr(paw, 'niter'), 'Use TDDFT!'
self.time = paw.time
self.niter = paw.niter
# TODO: remove this requirement
assert np.count_nonzero(paw.kick_strength) > 0, \
'Apply absorption kick before %s' % self.__class__.__name__
# Background electric field
self.Fbgef_v = paw.kick_strength
# Attach to PAW-type object
paw.attach(self, self.interval)
# TODO: write more details (folding, freqs, etc)
parprint('%s: Attached ' % self.__class__.__name__)
def initialize(self, paw, allocate=True):
BaseInducedField.initialize(self, paw, allocate)
assert hasattr(paw, 'time') and hasattr(paw, 'niter'), 'Use TDDFT!'
self.time = paw.time
self.niter = paw.niter
# TODO: remove this requirement
assert np.count_nonzero(paw.kick_strength) > 0, \
'Apply absorption kick before %s' % self.__class__.__name__
# Background electric field
self.Fbgef_v = paw.kick_strength
# Attach to PAW-type object
paw.attach(self, self.interval)
# TODO: write more details (folding, freqs, etc)
parprint('%s: Attached ' % self.__class__.__name__)
