# Read file with simulation data
try:
iom.open_file(filename=sys.argv[1])
except IndexError:
iom.open_file()
# Iterate over all blocks
for blockid in iom.get_block_ids():
print("Evaluating wavepackets in data block '" + str(blockid) + "'")
if iom.has_wavefunction(blockid=blockid):
print("Datablock '" + str(blockid) + "' already contains wavefunction data, silent skip.")
continue
# See if we have an inhomogeneous wavepacket in the current data block
if iom.has_inhomogwavepacket(blockid=blockid):
import EvaluateWavepacketsInhomog
EvaluateWavepacketsInhomog.compute_evaluate_wavepackets(iom, blockid=blockid, basis="canonical")
# If not, we test for a homogeneous wavepacket next
elif iom.has_wavepacket(blockid=blockid):
import EvaluateWavepackets
EvaluateWavepackets.compute_evaluate_wavepackets(iom, blockid=blockid, basis="canonical")
# If there is also no wavefunction, then there is nothing to compute the norm
else:
print("Warning: Not evaluating any wavepackets in block '" + str(blockid) + "'!")
iom.finalize()
PA = ParameterLoader().load_from_file(parametersfile)
else:
PA = None
# Which blocks to handle
if "all" in args.blockid:
blocks_to_handle = iom.get_block_ids()
else:
blocks_to_handle = map(int, args.blockid)
# Iterate over all blocks
for blockid in blocks_to_handle:
print("Evaluating wavepackets in data block '"+str(blockid)+"'")
if iom.has_wavefunction(blockid=blockid):
print("Datablock '"+str(blockid)+"' already contains wavefunction data, silent skip.")
continue
# NOTE: Add new algorithms here
if iom.has_wavepacket(blockid=blockid):
import EvaluateWavepackets
EvaluateWavepackets.compute_evaluate_wavepackets(PA, iom, blockid=blockid, eigentrafo=False)
elif iom.has_inhomogwavepacket(blockid=blockid):
import EvaluateWavepacketsInhomog
EvaluateWavepacketsInhomog.compute_evaluate_wavepackets(PA, iom, blockid=blockid, eigentrafo=False)
else:
print("Warning: Not evaluating any wavepackets in block '"+str(blockid)+"'!")
iom.finalize()
iom = IOManager()
# Read file with simulation data
try:
iom.open_file(filename=sys.argv[1])
except IndexError:
iom.open_file()
# Iterate over all blocks
for blockid in iom.get_block_ids():
print("Evaluating wavepackets in data block '"+str(blockid)+"'")
if iom.has_wavefunction(blockid=blockid):
print("Datablock '"+str(blockid)+"' already contains wavefunction data, silent skip.")
continue
# See if we have an inhomogeneous wavepacket in the current data block
if iom.has_inhomogwavepacket(blockid=blockid):
import EvaluateWavepacketsInhomog
EvaluateWavepacketsInhomog.compute_evaluate_wavepackets(iom, blockid=blockid)
# If not, we test for a homogeneous wavepacket next
elif iom.has_wavepacket(blockid=blockid):
import EvaluateWavepackets
EvaluateWavepackets.compute_evaluate_wavepackets(iom, blockid=blockid)
# If there is also no wavefunction, then there is nothing to compute the norm
else:
print("Warning: Not evaluating any wavepackets in block '"+str(blockid)+"'!")
iom.finalize()
