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 write(self, filename):
self.log('%s: Writing to %s' % (self.__class__.__name__, filename))
writer = Writer(filename,
self.world,
mode='w',
tag=self.__class__.ulmtag)
writer.write(version=self.__class__.version)
writer.write(time=self.time)
writer.write(foldedfreqs_f=[ff.todict() for ff in self.foldedfreqs_f])
wfs = self.wfs
write_uMM(wfs, writer, 'rho0_uMM', self.rho0_uMM)
wlist = range(self.Nw)
write_wuMM(wfs, writer, 'FReDrho_wuMM', self.FReDrho_wuMM, wlist)
write_wuMM(wfs, writer, 'FImDrho_wuMM', self.FImDrho_wuMM, wlist)
writer.close()
def write(self, filename):
self.log('%s: Writing to %s' % (self.__class__.__name__, filename))
writer = Writer(filename,
self.world,
mode='w',
tag=self.__class__.ulmtag)
writer.write(version=self.__class__.version)
wfs = self.wfs
writer.write(ha=Hartree)
write_uMM(wfs, writer, 'S_uMM', self.S_uMM)
wfs.write_wave_functions(writer)
wfs.write_eigenvalues(writer)
wfs.write_occupations(writer)
# write_unM(wfs, writer, 'C0_unM', self.C0_unM)
# write_un(wfs, writer, 'eig_un', self.eig_un)
# write_un(wfs, writer, 'occ_un', self.occ_un)
for arg in self.readwrite_attrs:
writer.write(arg, getattr(self, arg))
writer.close()
def write(self, filename, mode='', idiotproof=True):
"""
Parameters
----------
mode: string or list of strings
"""
if idiotproof and not filename.endswith('.ind'):
raise IOError('Filename must end with `.ind`.')
writes = self._parse_readwritemode(mode)
if 'field' in writes and self.fieldgd is None:
raise IOError('field variables cannot be written ' +
'before they are calculated')
from gpaw.io import Writer
writer = Writer(filename, self.world, tag='INDUCEDFIELD')
# Actual write
self._write(writer, writes)
# Make sure slaves don't return before master is done
writer.close()
self.world.barrier()
def _update(self, paw):
# Write metadata to main writer
self.writer.write(niter=paw.niter, time=paw.time, action=paw.action)
if paw.action == 'kick':
self.writer.write(kick_strength=paw.kick_strength)
if self.split:
# Use separate writer for actual data
filename = self.split_filename_fmt % self.index
writer = Writer(filename,
paw.world,
mode='w',
tag=self.__class__.ulmtag_split)
else:
# Use the same writer for actual data
writer = self.writer
w = writer.child('wave_functions')
paw.wfs.write_wave_functions(w)
paw.wfs.write_occupations(w)
if self.split:
writer.close()
# Sync the main writer
self.writer.sync()
self.index += 1
def write(self, filename, mode=''):
self.log('Writing to {0} (mode={1!r})\n'.format(filename, mode))
writer = Writer(filename, self.world)
self._write(writer, mode)
writer.close()
self.world.barrier()
class WaveFunctionWriter(TDDFTObserver):
version = 3
ulmtag = 'WFW'
ulmtag_split = ulmtag + 'split'
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 _update(self, paw):
# Write metadata to main writer
self.writer.write(niter=paw.niter, time=paw.time, action=paw.action)
if paw.action == 'kick':
self.writer.write(kick_strength=paw.kick_strength)
if self.split:
# Use separate writer for actual data
filename = self.split_filename_fmt % self.index
writer = Writer(filename,
paw.world,
mode='w',
tag=self.__class__.ulmtag_split)
else:
# Use the same writer for actual data
writer = self.writer
w = writer.child('wave_functions')
paw.wfs.write_wave_functions(w)
paw.wfs.write_occupations(w)
if self.split:
writer.close()
# Sync the main writer
self.writer.sync()
self.index += 1
def __del__(self):
self.writer.close()
TDDFTObserver.__del__(self)
def write(self, filename, idiotproof=True):
if idiotproof and not filename.endswith('.ftd'):
raise IOError('Filename must end with `.ftd`.')
master = self.world.rank == 0
# Open writer on master and set parameters/dimensions
if master:
tar = Writer(filename)
tar['DataType'] = {float: 'Float', complex: 'Complex'}[self.dtype]
tar['Time'] = self.time
tar['TimeStep'] = self.timestep #non-essential
tar['Width'] = self.sigma
tar.dimension('nw', self.nw)
tar.dimension('nspins', self.nspins)
# Create dimensions for varioius netCDF variables:
ng = self.gd.get_size_of_global_array()
tar.dimension('ngptsx', ng[0])
tar.dimension('ngptsy', ng[1])
tar.dimension('ngptsz', ng[2])
# Write frequencies
tar.add('Frequency', ('nw', ), self.omega_w, dtype=float)
# Write cumulative phase factors
tar.add('PhaseFactor', ('nw', ), self.gamma_w, dtype=self.dtype)
# Collect average densities on master and write
if master:
tar.add('Average', (
'nspins',
'ngptsx',
'ngptsy',
'ngptsz',
),
dtype=float)
for s in range(self.nspins):
big_Ant_G = self.gd.collect(self.Ant_sG[s])
if master:
tar.fill(big_Ant_G)
# Collect fourier transforms on master and write
if master:
tar.add('FourierTransform', ('nw', 'nspins', 'ngptsx', 'ngptsy', \
'ngptsz', ), dtype=self.dtype)
for w in range(self.nw):
for s in range(self.nspins):
big_Fnt_G = self.gd.collect(self.Fnt_wsG[w, s])
if master:
tar.fill(big_Fnt_G)
# Close to flush changes
if master:
tar.close()
# Make sure slaves don't return before master is done
self.world.barrier()