def read(self, reader):
FDPWWaveFunctions.read(self, reader)
if 'values' not in reader.wave_functions:
return
c = reader.bohr**1.5
if reader.version < 0:
c = 1 # old gpw file
for kpt in self.kpt_u:
# We may not be able to keep all the wave
# functions in memory - so psit_nG will be a special type of
# array that is really just a reference to a file:
kpt.psit_nG = reader.wave_functions.proxy('values', kpt.s, kpt.k)
kpt.psit_nG.scale = c
if self.world.size == 1:
return
# Read to memory:
for kpt in self.kpt_u:
psit_nG = kpt.psit_nG
kpt.psit_nG = self.empty(self.bd.mynbands)
# Read band by band to save memory
for myn, psit_G in enumerate(kpt.psit_nG):
n = self.bd.global_index(myn)
# XXX number of bands could have been rounded up!
if n >= len(psit_nG):
break
if self.gd.comm.rank == 0:
big_psit_G = np.asarray(psit_nG[n], self.dtype)
else:
big_psit_G = None
self.gd.distribute(big_psit_G, psit_G)
def read(self, reader):
FDPWWaveFunctions.read(self, reader)
if 'values' not in reader.wave_functions:
return
c = reader.bohr**1.5
if reader.version < 0:
c = 1 # old gpw file
for kpt in self.kpt_u:
# We may not be able to keep all the wave
# functions in memory - so psit_nG will be a special type of
# array that is really just a reference to a file:
psit_nG = reader.wave_functions.proxy('values', kpt.s, kpt.k)
psit_nG.scale = c
kpt.psit = UniformGridWaveFunctions(self.bd.nbands,
self.gd,
self.dtype,
psit_nG,
kpt=kpt.q,
dist=(self.bd.comm,
self.bd.comm.size),
spin=kpt.s,
collinear=True)
if self.world.size > 1:
# Read to memory:
for kpt in self.kpt_u:
kpt.psit.read_from_file()
def read(self, reader):
FDPWWaveFunctions.read(self, reader)
if 'coefficients' not in reader.wave_functions:
return
Q_kG = reader.wave_functions.indices
for kpt in self.kpt_u:
if kpt.s == 0:
Q_G = Q_kG[kpt.k]
ng = self.ng_k[kpt.k]
assert (Q_G[:ng] == self.pd.Q_qG[kpt.q]).all()
assert (Q_G[ng:] == -1).all()
c = reader.bohr**1.5
if reader.version < 0:
c = 1 # old gpw file
for kpt in self.kpt_u:
ng = self.ng_k[kpt.k]
kpt.psit_nG = reader.wave_functions.proxy('coefficients',
kpt.s, kpt.k)
kpt.psit_nG.scale = c
kpt.psit_nG.length_of_last_dimension = ng
if self.world.size == 1:
return
# Read to memory:
for kpt in self.kpt_u:
psit_nG = kpt.psit_nG
kpt.psit_nG = self.empty(self.bd.mynbands, q=kpt.q)
ng = self.ng_k[kpt.k]
for myn, psit_G in enumerate(kpt.psit_nG):
n = self.bd.global_index(myn)
# XXX number of bands could have been rounded up!
if n < len(psit_nG):
psit_G[:] = psit_nG[n]