[QE-users] Decomposing energy components of individual orbitals

[Phillip Thomas]

Dear QE team,

In the output of an SCF run there is a printout of the components of the
energy for the molecular system as a whole:

     The total energy is the sum of the following terms:
     one-electron contribution =      19.21571636 Ry
     hartree contribution      =       4.30342859 Ry
     xc contribution           =     -19.27132824 Ry
     ewald contribution        =     -67.77379862 Ry

I was wondering how to hack QE 7.1 to print out an energy decomposition
similar to the above, but for each individual orbital. Specifically, I
would like to print out the expectation values for the following quantities:
-kinetic energy
-local potential energy
-non-local potential energy
-Hartree potential energy
-exchange energy

Looking through some older posts in the forum I found two items which dealt
with computing kinetic energies of individual orbitals:

https://www.mail-archive.com/users@lists.quantum-espresso.org/msg39894.html
https://lists.quantum-espresso.org/pipermail/users/2013-November/028007.html

However, I can't seem to find any posts dealing with computing any of the
potential energy components explicitly, and looking through the code it
appears that the potential components are computed in several different
places. 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?

If anyone has experience with doing this or something similar, then I would
be grateful if you would share it here!

Kind regards,

Phillip Thomas, Ph.D.
National Energy Research Scientific Computing Center
Lawrence Berkeley National Laboratory
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