Read/write of TSDE files about sisl

[zerothi]

Yes, when upscaling a density matrix, you need to halve the density, since the unpolardzed to polarized just copies the elements.
So

DM = DM.transform(...) / 2

Should work, also note the charges in the electrode which should hint at this.

[tfrederiksen]

You're absolutely correct. With the scaling the script works, thanks!

[zerothi]

Yes, for density related stuff it is important, for the Hamiltonian it is not. :)

[tfrederiksen]

For completeness, the EDM should in principle also be divided by a factor two, right? (In my test case such a factor only seems to affect the calculated forces in the electrodes).

[zerothi]

For completeness, the EDM should in principle also be divided by a factor two, right? (In my test case such a factor only seems to affect the calculated forces in the electrodes).

Probably because of having DM.update cross which means that the EDM in the device gets updated. :)