[CP2K-user] [CP2K:17041] TDDFPT using PBE0 in version 9.1 versus in 4.1

[Maria Fumanal]

Thanks a lot for your answer, this input works well  with 9.1 and gives 
(almost) same results than with the 4.1 version

I see however that now HF truncation is no longer specified, is it still 
considered though?
Another question I have is if it would be possible to use Longe Range 
correction and how to specify it?

Many thanks,

El miércoles, 25 de mayo de 2022 a las 14:15:15 UTC+2, jgh escribió:

> Hi
>
> this input should work with the current Trunk version of CP2K. You can 
> find many
> examples in tests/QS/regtests-tddfpt-*
> Please note that we recently fixed a bug in the HFX-tddft code.
>
> best, Juerg
>
> &FORCE_EVAL
> METHOD Quickstep
> &PROPERTIES
> &TDDFPT
> KERNEL FULL
> NSTATES 5
> MAX_ITER 50
> CONVERGENCE [eV] 1.0e-7
> &END TDDFPT
> &END PROPERTIES
> &DFT
> &QS
> METHOD GPW
> &END QS
> &AUXILIARY_DENSITY_MATRIX_METHOD
> METHOD basis_projection
> ADMM_PURIFICATION_METHOD none
> &END
> &XC
> &XC_FUNCTIONAL PBE0
> &END
> &END XC
> ........
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Maria 
> Fumanal <mfum... at gmail.com>
> Sent: Tuesday, May 24, 2022 5:22 PM
> To: cp2k
> Subject: [CP2K:17029] TDDFPT using PBE0 in version 9.1 versus in 4.1
>
> 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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