def __init__(self,
paw,
dmat,
filename=None,
frequencies=None,
restart_filename=None,
interval=1):
TDDFTObserver.__init__(self, paw, interval)
self.has_initialized = False
self.dmat = dmat
self.filename = filename
self.restart_filename = restart_filename
self.world = paw.world
self.wfs = paw.wfs
self.log = paw.log
self.using_blacs = self.wfs.ksl.using_blacs
if self.using_blacs:
ksl_comm = self.wfs.ksl.block_comm
kd_comm = self.wfs.kd.comm
assert self.world.size == ksl_comm.size * kd_comm.size
assert self.world.rank == self.wfs.world.rank
if filename is not None:
self.read(filename)
return
self.time = paw.time
if isinstance(frequencies, FoldedFrequencies):
frequencies = [frequencies]
self.foldedfreqs_f = frequencies
self.__generate_freq_w()
self.Nw = np.sum([len(ff.frequencies) for ff in self.foldedfreqs_f])
def __init__(self, paw, filename, split=False, interval=1):
TDDFTObserver.__init__(self, paw, interval)
self.split = split
if paw.niter == 0:
self.writer = Writer(filename,
paw.world,
mode='w',
tag=self.__class__.ulmtag)
self.writer.write(version=self.__class__.version)
self.writer.write(split=self.split)
self.writer.sync()
self.index = 1
else:
# Check the earlier file
reader = WaveFunctionReader(filename)
assert reader.version == self.__class__.version
self.split = reader.split # Use the earlier split value
self.index = len(reader)
reader.close()
# Append to earlier file
self.writer = Writer(filename,
paw.world,
mode='a',
tag=self.__class__.ulmtag)
if self.split:
name, ext = tuple(filename.rsplit('.', 1))
self.split_filename_fmt = name + '-%06d.' + ext
def __init__(self,
paw,
filename,
center=False,
density='comp',
interval=1):
TDDFTObserver.__init__(self, paw, interval)
self.master = paw.world.rank == 0
if paw.niter == 0:
# Initialize
self.do_center = center
self.density_type = density
if self.master:
self.fd = open(filename, 'w')
else:
# Read and continue
self.read_header(filename)
if self.master:
self.fd = open(filename, 'a')
def __init__(self, paw, restart_filename, interval=100):
TDDFTObserver.__init__(self, paw, interval)
self.restart_filename = restart_filename
def __del__(self):
if self.master:
self.fd.close()
TDDFTObserver.__del__(self)
def __init__(self, paw, flush_interval=10, interval=1):
TDDFTObserver.__init__(self, paw, interval)
assert flush_interval > 0
self.flush_interval = flush_interval
self.flush_next = paw.niter + self.flush_interval - 1
def __del__(self):
self.writer.close()
TDDFTObserver.__del__(self)