Regenerating Adiabatic States from CDFT Diabatic Energies in CP2K

[Akanksha]

Hello everyone,

I am running CDFT calculations to get the diabatic energy profiles of my initial and final states in an electron-transfer reaction. I would like to regenerate the upper and lower adiabats from such diabatic energies. As I understand it, the adiabatic energies can be obtained by solving the generalized eigenvalue problem of the nonorthogonal Hamiltonian matrix. (Source: https://doi.org/10.1063/1.2360263)

Is there a built-in functionality in CP2K to perform this transformation? I combed through the manual, and I could not find any such direct option. However, I did notice that there is a way to output nonorthogonal coupling. Would it be more efficient in this case to extract all components of the Hamiltonian matrix and solve the eigenvalue problem externally?

Thank you for your time and guidance.

Best Regards,

Akanksha