Dear Li,
I have realized your code, but i have a question.
How can i get the mean absolute errors (MAEs) in units of meV of DFT Hamiltonian matrix elements?
The Hamiltonian matrix we obtained gets the MAE by comparing it to what?
Looking forward to your reply.
thank you.
Dear Li,
I have realized your code, but i have a question.
How can i get the mean absolute errors (MAEs) in units of meV of DFT Hamiltonian matrix elements?
The Hamiltonian matrix we obtained gets the MAE by comparing it to what?
Looking forward to your reply.
thank you.