TDOS of some atoms from molecule

[Mohammad Maymoun]

Greetings,

I hope you are well.

I would like to ask if the Koopmans DOS object supports DOS per atom. Also, to get the DOS for the selected atoms, must the calculation be regenerated with the atomic projections enabled?
I have a large molecule containing three parts. I want to plot the TDOS for one of these parts and compare it to the TDOS of all three parts.

I would appreciate your assistance in resolving this issue.

Best regards

Mohammad

[Edward Linscott]

Dear Mohammad,

Computing a DOS-per-atom(s) is just a particular type of pDOS, which as I said in my previous email:

Unlike the total DOS, it is not possible to reconstruct the pDOS from the orbital energies alone, so generating a pDOS is not as straightforward. In fact, I don't think this is currently implemented in `kcp.x`. I have opened an issue on GitHub and will look into implementing it.

Best wishes,

Edward