def __init__(self, filename=None, paw=None, lr=None, ws='all',
frequencies=None, folding='Gauss', width=0.08,
kickdir=0
):
"""
Parameters (see also ``BaseInducedField``):
-------------------------------------------
paw: GPAW object
GPAW object for ground state
lr: LrTDDFT object
LrTDDFT object
kickdir: int
Kick direction: 0, 1, 2 for x, y, z
"""
# TODO: change kickdir to general kick = [1e-3, 1-e3, 0] etc.
if type(lr) is not LrTDDFT:
raise RuntimeError('Provide LrTDDFT object.')
# Check that lr is diagonalized
if len(lr) == 0:
raise RuntimeError('Diagonalize LrTDDFT first.')
self.lr = lr
# "Kick" direction
self.kickdir = kickdir
self.readwritemode_str_to_list = \
{'': ['Frho', 'atoms'],
'all': ['Frho', 'Fphi', 'Fef', 'Ffe', 'atoms'],
'field': ['Frho', 'Fphi', 'Fef', 'Ffe', 'atoms']}
BaseInducedField.__init__(self, filename, paw, ws,
frequencies, folding, width)
def __init__(self,
filename=None,
paw=None,
ws='all',
frequencies=None,
folding='Gauss',
width=0.08,
interval=1,
restart_file=None):
"""
Parameters (see also ``BaseInducedField``):
-------------------------------------------
paw: TDDFT object
TDDFT object for time propagation
width: float
Width in eV for the Gaussian (sigma) or Lorentzian (eta) folding
Gaussian = exp(- (1/2) * sigma^2 * t^2)
Lorentzian = exp(- eta * t)
interval: int
Number of timesteps between calls (used when attaching)
restart_file: string
Name of the restart file
"""
Observer.__init__(self, interval)
# From observer:
# self.niter
# self.interval
# Restart file
self.restart_file = restart_file
# These are allocated in allocate()
self.Fnt_wsG = None
self.n0t_sG = None
self.FD_awsp = None
self.D0_asp = None
self.readwritemode_str_to_list = \
{'': ['Fnt', 'n0t', 'FD', 'D0', 'atoms'],
'all': ['Fnt', 'n0t', 'FD', 'D0',
'Frho', 'Fphi', 'Fef', 'Ffe', 'atoms'],
'field': ['Frho', 'Fphi', 'Fef', 'Ffe', 'atoms']}
BaseInducedField.__init__(self, filename, paw, ws, frequencies,
folding, width)
def __init__(self, filename=None, paw=None, ws='all',
frequencies=None, folding='Gauss', width=0.08,
interval=1, restart_file=None
):
"""
Parameters (see also ``BaseInducedField``):
-------------------------------------------
paw: TDDFT object
TDDFT object for time propagation
width: float
Width in eV for the Gaussian (sigma) or Lorentzian (eta) folding
Gaussian = exp(- (1/2) * sigma^2 * t^2)
Lorentzian = exp(- eta * t)
interval: int
Number of timesteps between calls (used when attaching)
restart_file: string
Name of the restart file
"""
Observer.__init__(self, interval)
# From observer:
# self.niter
# self.interval
# Restart file
self.restart_file = restart_file
# These are allocated in allocate()
self.Fnt_wsG = None
self.n0t_sG = None
self.FD_awsp = None
self.D0_asp = None
self.readwritemode_str_to_list = \
{'': ['Fnt', 'n0t', 'FD', 'D0', 'atoms'],
'all': ['Fnt', 'n0t', 'FD', 'D0',
'Frho', 'Fphi', 'Fef', 'Ffe', 'atoms'],
'field': ['Frho', 'Fphi', 'Fef', 'Ffe', 'atoms']}
BaseInducedField.__init__(self, filename, paw, ws,
frequencies, folding, width)
