# Iterate over all blocks
for blockid in iom.get_block_ids():
print("Computing the energies in data block '" + str(blockid) + "'")
if iom.has_energy(blockid=blockid):
print("Datablock '" + str(blockid) + "' already contains energy data, silent skip.")
continue
# TODO: Add new algorithms here
# We test for an inhomogeneous wavepacket next
if iom.has_inhomogwavepacket(blockid=blockid):
import EnergiesWavepacket
EnergiesWavepacket.compute_energy_inhawp(iom, blockid=blockid)
# We test for a homogeneous wavepacket next
elif iom.has_wavepacket(blockid=blockid):
import EnergiesWavepacket
EnergiesWavepacket.compute_energy_hawp(iom, blockid=blockid)
# We have no wavepacket, then we try for a wavefunction
elif iom.has_wavefunction(blockid=blockid):
import EnergiesWavefunction
EnergiesWavefunction.compute_energy(iom, blockid=blockid)
# If there is also no wavefunction, then there is nothing to compute the energies
else:
print("Warning: Not computing any energies in block '" + str(blockid) + "'!")
iom.finalize()
# Iterate over all blocks
for blockid in iom.get_block_ids():
print("Computing the energies in data block '" + str(blockid) + "'")
if iom.has_energy(blockid=blockid):
print("Datablock '" + str(blockid) +
"' already contains energy data, silent skip.")
continue
# TODO: Add new algorithms here
# We test for an inhomogeneous wavepacket next
if iom.has_inhomogwavepacket(blockid=blockid):
import EnergiesWavepacket
EnergiesWavepacket.compute_energy_inhawp(iom, blockid=blockid)
# We test for a homogeneous wavepacket next
elif iom.has_wavepacket(blockid=blockid):
import EnergiesWavepacket
EnergiesWavepacket.compute_energy_hawp(iom, blockid=blockid)
# We have no wavepacket, then we try for a wavefunction
elif iom.has_wavefunction(blockid=blockid):
import EnergiesWavefunction
EnergiesWavefunction.compute_energy(iom, blockid=blockid)
# If there is also no wavefunction, then there is nothing to compute the energies
else:
print("Warning: Not computing any energies in block '" +
str(blockid) + "'!")
iom.finalize()
except IndexError:
iom.open_file()
# Iterate over all blocks
for blockid in iom.get_block_ids():
print("Computing the energies in data block '"+str(blockid)+"'")
if iom.has_energy(blockid=blockid):
print("Datablock '"+str(blockid)+"' already contains energy data, silent skip.")
continue
# TODO: Add new algorithms here
# We test for an inhomogeneous wavepacket next
if iom.has_inhomogwavepacket(blockid=blockid):
import EnergiesWavepacket
EnergiesWavepacket.compute_energy_inhawp(iom, blockid=blockid, eigentrafo=False)
# We test for a homogeneous wavepacket next
elif iom.has_wavepacket(blockid=blockid):
import EnergiesWavepacket
EnergiesWavepacket.compute_energy_hawp(iom, blockid=blockid, eigentrafo=False)
# We have no wavepacket, then we try for a wavefunction
elif iom.has_wavefunction(blockid=blockid):
import EnergiesWavefunction
EnergiesWavefunction.compute_energy(iom, blockid=blockid, eigentrafo=False)
# If there is also no wavefunction, then there is nothing to compute the energies
else:
print("Warning: Not computing any energies in block '"+str(blockid)+"'!")
iom.finalize()
# TODO: Add new algorithms here
# We test for an inhomogeneous wavepacket next
if iom.has_inhomogwavepacket(blockid=blockid):
import EnergiesWavepacket
EnergiesWavepacket.compute_energy_inhawp(iom,
blockid=blockid,
eigentrafo=False,
iseigen=False)
# We test for a homogeneous wavepacket next
elif iom.has_wavepacket(blockid=blockid):
import EnergiesWavepacket
EnergiesWavepacket.compute_energy_hawp(iom,
blockid=blockid,
eigentrafo=False,
iseigen=False)
# We have no wavepacket, then we try for a wavefunction
elif iom.has_wavefunction(blockid=blockid):
import EnergiesWavefunction
EnergiesWavefunction.compute_energy(iom,
blockid=blockid,
eigentrafo=False,
iseigen=False)
# If there is also no wavefunction, then there is nothing to compute the energies
else:
print("Warning: Not computing any energies in block '" +
str(blockid) + "'!")
iom.finalize()
