[CP2K-user] [CP2K:16396] Re: cp2k/8.2 and TD-DFT restart

[Anna Hehn]

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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