[CP2K-user] [CP2K:18823] print excited state force

[Jürg Hutter]

Hi

you have to get your input first to correctly define your potential energy surface:
- calling TDDFT will only calculate excitation energies (a property)
- To get a excited state surface you need to also specify
    &EXCITED_STATES T
       STATE 1
    &END EXCITED_STATES


Now the target energy is "Ground State + excitation energy 1"

If you now print forces the code will use the 'active' forces at that level.

Printing forces in &MOTION is only possible if you use a RUN_TYPE that calls that
section. Just ENERGY_FORCE will not do that, so you don't have any output.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Wei Li <liwei0099 at gmail.com>
Sent: Tuesday, May 16, 2023 3:34 AM
To: cp2k
Subject: [CP2K:18814] print excited state force

Hello CP2K users,

Recently I was looking into the excited state forces using CP2K. To do this, I performed the DFPT calculation with  RUN_TYPE set to  ENERGY_FORCE.

There are two options to print forces:
1) https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html
2) https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/FORCES.html

a) When I used option #1, it does output the force, not sure if it is the excited state forces.
b) When I used option #2, it doesn't output any force.
c) When I turned off the DFPT and did the ground state calculation, it gives the same force as a).

So my question is:
 which option is true to print force? what's the difference between the two options?
 whether the approach (DFPT & option #1) I used true to obtain the excited state forces?

Regards
Wei


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