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("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
# See if we have an inhomogeneous wavepacket in the current data block
if iom.has_inhomogwavepacket(blockid=blockid):
import EnergiesWavepacketInhomog
EnergiesWavepacketInhomog.compute_energy(iom, blockid=blockid)
# If not, we test for a homogeneous wavepacket next
elif iom.has_wavepacket(blockid=blockid):
import EnergiesWavepacket
EnergiesWavepacket.compute_energy(iom, blockid=blockid)
# If 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()
