[QE-users] Decomposing energy components of individual orbitals

[Paolo Giannozzi]

On 24/08/2022 00:16, Phillip Thomas wrote:

> So I was wondering if there is a simple piece of code that I can add, 
> perhaps to electrons.f90, which will assemble and print out this information?

short answer: no, there isn't.The energy contributions you are looking 
for are implicitly computed in routine h_psi, that does exactly what it 
promises (compute H\psi), but it is not a "simple" piece of code.

Paolo
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222