[CP2K-user] [CP2K:17029] TDDFPT using PBE0 in version 9.1 versus in 4.1

[Maria Fumanal]

Dear CP2K community,

I wanted to reproduce the TDDFPT results of a small system obtained with 
PBE0 with CP2K 4.1 and 9.1,
but I have seen that the TDDFPT input section has changed a lot and I do 
not manage to make it work to obtain the same results.

with CP2K 4.1 the simplest TDDFPT input I used to use is (see 
pbe0_41.inp/out):

  &TDDFPT
     NSTATES     3             
     MAX_ITER    2000             
     CONVERGENCE [eV] 1.0e-4    
     &MGRID
        CUTOFF 200  
     &END
  &END TDDFPT

This above does not work with the 9.1 version anymore.
The only way I have manage to make it work without failing is specifying 
the &XC subsection this way:

  &TDDFPT
     &XC
       &XC_FUNCTIONAL
          &PBE
            SCALE_X 0.75
            SCALE_C 1.0
          &END PBE
       &END XC_FUNCTIONAL
     &END XC
     NSTATES     3             
     MAX_ITER    2000             
     CONVERGENCE [eV] 1.0e-4    
     &MGRID
        CUTOFF 200  # separate cutoff for TDDFPT calc
     &END
  &END TDDFPT

It works but the TDDFPT results I obtained are very far from the ones I get 
with the older version. (see pbe0_91_XC.inp/out)

If I do not specify this &XC section it fails (see pbe0_91.inp/out, error "*derivatives 
bigger than 1 do not work correctly *")

If I specify the same &XC settings than for the Ground State including the 
&HF section, &vdW_POTENTIAL, etc it fails (see pbe0_91_XC_HF.inp/out, error 
"*ADMM is not implemented for a TDDFT kernel XC-functional which is 
different from the one used for the ground-state calculation. 
A ground-state 'admm_env' cannot be reused*.)

Does anyone know why this is happening and how to solve it?

Thanks a lot in advance,

Maria

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