Hi, > Thank you. This might be a silly question, but what is the meaning of > orbitals here? Is it not only 1?
When I say "orbitals" it's really a shorthand for "degrees of freedom". If you have a lead with 2 sites in the unit cell, and each one has a single degree of freedom associated with it (i.e. the onsites are just numbers) then the wavefunction would be a vector with 2 entries. If you have, say, spin 1/2 particles, then each site would have 2 degrees of freedom associated with it (spin up & spin down). In the same way, if a site really represents an atom, then your "internal degrees of freedom" could be the different atomic orbitals (s, p, d etc.). Of course, Kwant makes no assumptions about what these degrees of freedom actually mean -- it is up to the user to define what they mean by describing the appropriate Hamiltonian. > The orbital elements seem to be conjugate of each other. I think you are looking at the wrong axis of the `wave_functions` array. The *first* axis runs over the orbitals, and the *second* axis runs over the modes. For a given band, I would expect the left- and right-propagating modes to be conjugates of each other, as they are related by time-reversal symmetry (unless you have some terms in your Hamiltonian that break this, but I think not). Does that clarify? Joe
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