[CP2K-user] [CP2K:20870] Re: Changing pseudopotential in each ionic step

[Frederick Stein]

Dear Sagnik,
I am not entirely sure what you mean by changing the pseudopotential. Do 
you really intend to change the pseudopotential files on the fly? What is 
your workflow to achieve that? Wouldn't it be possible to just modify the 
values locally?
Regards,
Frederick

Sagnik Mukhopadhyay schrieb am Mittwoch, 6. November 2024 um 12:52:12 UTC+1:

> Dear CP2K community,
>
> CP2K reads the pseduopotential once to setup the QS. For subsequent ionic 
> steps it wont be read. In my code I am making a change in the 
> qs_mol_dyn_low(md_run.F) which alters the zeff_correction. However I am 
> struggling to implement the code so that cp2k reinitialize the QS for each 
> step, i.e reads the pseudopotenital or alters it for every ionic step.
> Below I have provided how the md_run.F might be connected to the 
> pseduopotential initialization.
>
> get_qs_kind_set(qs_environment.F) --> build_core_ppl(core_ppl.F) --> 
> core_matrices(qs_core_hamiltonian.F) --> 
> build_core_hamiltonian_matrix(qs_core_hamiltonian.F) --> 
> qs_forces(qs_force.F) --> qs_calc_energy_force(qs_force.F) --> 
> qmmm_calc_energy_force(qmmm_force.F) --> 
> force_env_calc_energy_force(force_env_methods.F) --> 
> qs_mol_dyn_low(md_run.F)
>
> Any suggestions how can this be done?
>
> Regards
> Sagnik
>

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