def __init__(self, filename, lcao, ranges_str='full'):
Observer.__init__(self)
self.lcao = lcao
self.filename = filename
self.ranges = None
print("ranges-str", ranges_str)
self.ranges_str = ranges_str
def __init__(self, paw, timestart=None, timelimit='10:00',
output=None, interval=1):
"""__init__ method
Parameters:
paw:
GPAW calculator
timestart: float
The start time defining the "zero time".
Format: as given by time.time().
timelimit: float or string
The allowed run time counted from `timestart`.
Format: any supported by function `time_to_seconds()`.
output: str
The name of the output file for dumping the time estimates.
"""
Observer.__init__(self, interval)
self.timelimit = time_to_seconds(timelimit)
if timestart is None:
self.time0 = time.time()
else:
self.time0 = timestart
self.comm = paw.world
self.output = output
self.do_output = self.output is not None
if self.comm.rank == 0 and self.do_output:
self.outf = open(self.output, 'w')
self.loop = None
paw.attach(self, interval, paw)
def __init__(self, timestep, frequencies, width=None, interval=1):
"""
Parameters
----------
timestep: float
Time step in attoseconds (10^-18 s), e.g., 4.0 or 8.0
frequencies: NumPy array or list of floats
Frequencies in eV for Fourier transforms
width: float or None
Width of Gaussian envelope in eV, otherwise no envelope
interval: int
Number of timesteps between calls (used when attaching)
"""
Observer.__init__(self, interval)
self.timestep = interval * timestep * attosec_to_autime # autime
self.omega_w = np.asarray(frequencies) * eV_to_aufrequency # autime^(-1)
if width is None:
self.sigma = None
else:
self.sigma = width * eV_to_aufrequency # autime^(-1)
self.nw = len(self.omega_w)
self.dtype = complex # np.complex128 really, but hey...
self.Fnt_wsG = None
self.Fnt_wsg = None
self.Ant_sG = None
self.Ant_sg = None
def __init__(self, filename, lcao, ranges_str="full"):
Observer.__init__(self)
self.lcao = lcao
self.filename = filename
self.ranges = None
print("ranges-str", ranges_str)
self.ranges_str = ranges_str
def __init__(self, filename, lcao, splitstr):
Observer.__init__(self)
self.lcao = lcao
# self.lcao.timer.start('Split density init')
self.filename = filename
# Density arrays, files, and occupation numbers
self.n_xsg = []
self.f_xn = []
# for i in range(2):
# if world.rank == 0:
# self.f_x.append(open(filename+'.'+str(i)+'.density','w'))
# else:
# self.f_x.append(None)
for i in range(2):
self.n_xsg.append(lcao.density.gd.zeros(1))
f_n = lcao.wfs.kpt_u[0].f_n.copy()
f2_n = lcao.wfs.kpt_u[0].f_n.copy()
for n in range(lcao.wfs.bd.nbands):
band_rank, myn = lcao.wfs.bd.who_has(n)
if lcao.wfs.bd.rank == band_rank:
if n < nsplit:
f_n[myn] = 0.0
else:
f2_n[myn] = 0.0
self.f_xn.append(f_n)
self.f_xn.append(f2_n)
# self.lcao.timer.start('Split density create LFC')
# print "Creating lfc"
# print "LFC created"
self.lcao.timer.stop("Split density init")
self.update()
def __init__(self, timestep, frequencies, width=None, interval=1):
"""
Parameters
timestep: float
Time step in attoseconds (10^-18 s), e.g., 4.0 or 8.0
frequencies: NumPy array or list of floats
Frequencies in eV for Fourier transforms
width: float or None
Width of Gaussian envelope in eV, otherwise no envelope
interval: int
Number of timesteps between calls (used when attaching)
"""
Observer.__init__(self, interval)
self.timestep = interval * timestep * attosec_to_autime # autime
self.omega_w = np.asarray(
frequencies) * eV_to_aufrequency # autime^(-1)
if width is None:
self.sigma = None
else:
self.sigma = width * eV_to_aufrequency # autime^(-1)
self.nw = len(self.omega_w)
self.dtype = complex # np.complex128 really, but hey...
self.Fnt_wsG = None
self.Fnt_wsg = None
self.Ant_sG = None
self.Ant_sg = None
def __init__(self, filename, lcao, splitstr):
Observer.__init__(self)
self.lcao = lcao
#self.lcao.timer.start('Split density init')
self.filename = filename
# Density arrays, files, and occupation numbers
self.n_xsg = []
self.f_xn = []
#for i in range(2):
# if world.rank == 0:
# self.f_x.append(open(filename+'.'+str(i)+'.density','w'))
# else:
# self.f_x.append(None)
for i in range(2):
self.n_xsg.append(lcao.density.gd.zeros(1))
f_n = lcao.wfs.kpt_u[0].f_n.copy()
f2_n = lcao.wfs.kpt_u[0].f_n.copy()
for n in range(lcao.wfs.bd.nbands):
band_rank, myn = lcao.wfs.bd.who_has(n)
if lcao.wfs.bd.rank == band_rank:
if n < nsplit:
f_n[myn] = 0.0
else:
f2_n[myn] = 0.0
self.f_xn.append(f_n)
self.f_xn.append(f2_n)
#self.lcao.timer.start('Split density create LFC')
#print "Creating lfc"
#print "LFC created"
self.lcao.timer.stop('Split density init')
self.update()
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)
def __init__(self, filename, lcao):
Observer.__init__(self)
self.lcao = lcao
self.filename = filename
def __init__(self, paw, interval):
Observer.__init__(self, interval)
self.timer = paw.timer
if hasattr(paw, 'time') and hasattr(paw, 'niter'):
paw.attach(self, interval, paw)
def __init__(self, filename, lcao):
Observer.__init__(self)
self.lcao = lcao
self.filename = filename
def __init__(self, filename, lcao):
Observer.__init__(self)
self.lcao = lcao
self.filename = filename + '.sG'
self.D_asp_filename = filename + '.asp'
self.first_iteration = True