def _read(self, tar, reads, ws):
BaseInducedField._read(self, tar, reads, ws)
# Test time
time = tar['time']
if abs(time - self.time) >= 1e-9:
raise IOError('Timestamp is incompatible with calculator.')
# Allocate
self.allocate()
# Read arrays
if 'n0' in reads:
big_g = tar.get('n0_G')
self.gd.distribute(big_g, self.n0_G)
if 'Fn' in reads:
for w, wread in enumerate(ws):
big_g = tar.get('Fn_wsG', wread)
self.gd.distribute(big_g, self.Fn_wsG[w])
if 'eps0' in reads:
self.eps0_G = self.gd.empty(dtype=float)
big_g = tar.get('eps0_G')
self.gd.distribute(big_g, self.eps0_G)
else:
self.eps0_G = None
def _read(self, tar, reads, ws):
BaseInducedField._read(self, tar, reads, ws)
# Test time
time = tar['time']
if abs(time - self.time) >= 1e-9:
raise IOError('Timestamp is incompatible with calculator.')
# Allocate
self.allocate()
# Dimensions for D_p for all atoms
self.np_a = {}
for a in range(self.na):
if self.domain_comm.rank == self.rank_a[a]:
self.np_a[a] = np.array(tar.dimension('np_%d' % a))
# Read arrays
if 'n0t' in reads:
for s in range(self.nspins):
big_g = tar.get('n0t_sG', s)
self.gd.distribute(big_g, self.n0t_sG[s])
if 'Fnt' in reads:
for w, wread in enumerate(ws):
for s in range(self.nspins):
big_g = tar.get('Fnt_wsG', wread, s)
self.gd.distribute(big_g, self.Fnt_wsG[w][s])
if 'D0' in reads:
self.D0_asp = {}
for a in range(self.na):
if self.domain_comm.rank == self.rank_a[a]:
self.D0_asp[a] = tar.get('D0_%dsp' % a)
if 'FD' in reads:
self.FD_awsp = {}
for a in range(self.na):
if self.domain_comm.rank == self.rank_a[a]:
self.FD_awsp[a] = tar.get('FD_%dwsp' % a)[ws]
def _read(self, tar, reads, ws):
BaseInducedField._read(self, tar, reads, ws)
# Test time
time = tar['time']
if abs(time - self.time) >= 1e-9:
raise IOError('Timestamp is incompatible with calculator.')
# Allocate
self.allocate()
# Dimensions for D_p for all atoms
self.np_a = {}
for a in range(self.na):
if self.domain_comm.rank == self.rank_a[a]:
self.np_a[a] = np.array(tar.dimension('np_%d' % a))
# Read arrays
if 'n0t' in reads:
for s in range(self.nspins):
big_g = tar.get('n0t_sG', s)
self.gd.distribute(big_g, self.n0t_sG[s])
if 'Fnt' in reads:
for w, wread in enumerate(ws):
for s in range(self.nspins):
big_g = tar.get('Fnt_wsG', wread, s)
self.gd.distribute(big_g, self.Fnt_wsG[w][s])
if 'D0' in reads:
self.D0_asp = {}
for a in range(self.na):
if self.domain_comm.rank == self.rank_a[a]:
self.D0_asp[a] = tar.get('D0_%dsp' % a)
if 'FD' in reads:
self.FD_awsp = {}
for a in range(self.na):
if self.domain_comm.rank == self.rank_a[a]:
self.FD_awsp[a] = tar.get('FD_%dwsp' % a)[ws]
def _read(self, reader, reads):
BaseInducedField._read(self, reader, reads)
r = reader
time = r.time
if self.has_paw:
# Test time
if abs(time - self.time) >= 1e-9:
raise IOError('Timestamp is incompatible with calculator.')
else:
self.time = time
# Allocate
self.allocate()
# Dimensions for D_p for all atoms
self.np_a = r.np_a
def readarray(name):
if name.split('_')[0] in reads:
self.gd.distribute(r.get(name), getattr(self, name))
# Read arrays
readarray('n0t_sG')
readarray('Fnt_wsG')
if 'D0' in reads:
D0_asp = r.D0_asp
self.D0_asp = {}
for a in range(self.na):
if self.domain_comm.rank == self.rank_a[a]:
self.D0_asp[a] = D0_asp[a]
if 'FD' in reads:
FD_awsp = r.FD_awsp
self.FD_awsp = {}
for a in range(self.na):
if self.domain_comm.rank == self.rank_a[a]:
self.FD_awsp[a] = FD_awsp[a]
def _read(self, reader, reads):
BaseInducedField._read(self, reader, reads)
# Test time
r = reader
time = r.time
if self.has_paw:
# Test time
if abs(time - self.time) >= 1e-9:
raise IOError('Timestamp is incompatible with calculator.')
else:
self.time = time
# Allocate
self.allocate()
def readarray(name):
if name.split('_')[0] in reads:
self.gd.distribute(r.get(name), getattr(self, name))
# Read arrays
readarray('n0_G')
readarray('Fn_wG')
readarray('eps0_G')
