How can I calculate Hamiltonian eigenvalues in SIESTA-4.1-b2?
The MPSH is not implemented in 4.0 or above.
To calculate the MPSH eigenvalues you could read in the Hamiltonian via sisl https://github.com/zerothi/sisl.
Something like this:
import sisl as si H = si.get_sile('siesta.TSHS').read_hamiltonian() H = H.sub([10, 11, 12]) print(H.eigh())
which will calculate the MPSH eigenvalues for the 11th, 12th and 13th atom.