[CP2K-user] [CP2K:16395] Re: cp2k/8.2 and TD-DFT restart

[Mohamed Madjet]

Dear Anna, 
Thank you so much for your input, I will update cp2k.
Best,
Mohamed

On Monday, December 20, 2021 at 9:19:18 PM UTC+1 hehn... at gmail.com wrote:

> Dear Mohamed Madjet,
>
> I think if you are taking the cp2k/8.2 release, it should be able to fix 
> this by either switching to the newest master or by adding the following 
> code lines 
>
> *--- a/src/qs_tddfpt2_methods.F*
>
> *+++ b/src/qs_tddfpt2_methods.F*
>
> @@ -158,6 +158,8 @@ CONTAINS
>
>  
>
>        NULLIFY (logger)
>
>        logger => cp_get_default_logger()
>
> +      NULLIFY(tddfpt_section)
>
> +      tddfpt_section => section_vals_get_subs_vals(qs_env%input, 
> "PROPERTIES%TDDFPT")
>
>  
>
>        ! input section print/xc
>
>        CALL tddfpt_input(qs_env, do_hfx, do_admm, xc_section, 
> tddfpt_print_section)
>
> *diff --git a/src/qs_tddfpt2_restart.F b/src/qs_tddfpt2_restart.F*
>
> *index 875be494e..c88303b44 100644*
>
> *--- a/src/qs_tddfpt2_restart.F*
>
> *+++ b/src/qs_tddfpt2_restart.F*
>
> @@ -174,6 +174,9 @@ CONTAINS
>
>        CALL timeset(routineN, handle)
>
>  
>
>        ! generate restart file name
>
> +
>
> +      CPASSERT(ASSOCIATED(tddfpt_section)) 
>
> +
>
>        CALL section_vals_val_get(tddfpt_section, "WFN_RESTART_FILE_NAME", 
> n_rep_val=n_rep_val)
>
>
> I hope this works,
>
> best regards,
>
> Anna
>
> m.ma... at gmail.com schrieb am Montag, 20. Dezember 2021 um 13:13:07 UTC+1:
>
>> Hi, 
>>  I am using cp2k/8.2 and want to compute TDDFT excited states properties 
>> along the MD trajectory. To speed up the calculation, a guess for the tdwfn 
>> from the previous step is used  by setting RESTART .True., but this does 
>> not work with the new cp2k version (8.2).
>> I am getting the following error message:
>>
>>  *******************************************************************************
>>  *   ___                                                                 
>>       *
>>  *  /   \                                                                 
>>      *
>>  * [ABORT]                                                               
>>       *
>>  *  \___/                             CPASSERT failed                     
>>      *
>>  *    |                                                                   
>>      *
>>  *  O/|                                                                   
>>      *
>>  * /| |                                                                   
>>      *
>>  * / \                                       
>>  input/input_section_types.F:1038 *
>>
>>  *******************************************************************************
>>
>>
>>  ===== Routine Calling Stack =====
>>
>>             5 tddfpt_read_restart
>>             4 tddfpt
>>             3 qs_energies_properties
>>             2 qs_energies
>>             1 CP2K
>>
>> -------------------------------------------------------------------------------------
>> I am using the following section in the input file:
>>     &PROPERTIES
>>     &TDDFPT
>>        NSTATES     20             # number of excited states
>>        MAX_ITER    200           # maximum number of Davidson iterations
>>        CONVERGENCE [eV] 1.0e-5   # convergence on maximum energy change 
>> between iterations
>>        &MGRID
>>           CUTOFF 300 # separate cutoff for TDDFPT calc
>>        &END
>>        RESTART    .True.
>>     WFN_RESTART_FILE_NAME RESTART.tdwfn
>>       
>>     &END TDDFPT
>>
>> --------------------------------------------------------------------------------
>>
>> Any idea how to solve this issue ?
>> Thanks
>>
>

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