[CP2K-user] [CP2K:20865] Changing pseudopotential in each ionic step

[Sagnik Mukhopadhyay]

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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