[CP2K-user] [CP2K:17052] TDDFPT using PBE0 in version 9.1 versus in 4.1

[Maria Fumanal]

Hello,

If I add the truncation section to the previous input that works well 
(pbe0_jh.inp/out) as:

&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
&HF
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 5.0
T_C_G_DATA t_c_g.dat
&END INTERACTION_POTENTIAL
&END HF
&END XC

it complains with the "derivatives bigger than 1 do not work correctly" 
error (see attached pbe0_jh_hf.inp/out)

I understood that for periodic systems it is necessary to include this 
truncation of the HF with cutoff radius half of the smallest cell vector...
Is this different in this version?

Many thanks,

Maria

El jueves, 26 de mayo de 2022 a las 13:02:34 UTC+2, jgh escribió:

> Hi
>
> you can specify a truncated potential:
>
> &INTERACTION_POTENTIAL
> POTENTIAL_TYPE TRUNCATED
> CUTOFF_RADIUS 5.0
> T_C_G_DATA t_c_g.dat
> &END
>
> The long range correction only makes a significant contribution for very 
> small
> cutoff radius. I would not use it.
>
> regards
>
> Juerg Hutter
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Maria 
> Fumanal <mfum... at gmail.com>
> Sent: Thursday, May 26, 2022 10:59 AM
> To: cp2k
> Subject: Re: [CP2K:17041] TDDFPT using PBE0 in version 9.1 versus in 4.1
>
> 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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