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When writing output in cp2k, to the screen or a file, one should use a printkey.

A printkey allows the user to control the output. He can e.g. turn if off, redirect it to a different file, or output after a certain number of iteration (see iter_levels).

To each printkey belongs an input-section, which is always structured in a similar way. For example, the printkey used to write trajectories is controlled by this input-section.

Creating a Printkey Input-section

 USE cp_output_handling,              ONLY: cp_print_key_section_create
 CALL section_create(subsection,name="print",&
      description="Controls the printing properties during an MD run",&
      n_keywords=0, n_subsections=1, repeats=.TRUE., required=.FALSE.,error=error)
 CALL cp_print_key_section_create(print_key,"TRAJECTORY",&
      description="Controls the output of the trajectory",&
      print_level=low_print_level, common_iter_levels=1,&
 CALL section_add_subsection(subsection,print_key,error=error)
 CALL section_release(print_key,error=error)

Using a Printkey for output

 USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
 TYPE(cp_logger_type), POINTER :: logger
 INTEGER                       :: traj_unit
 logger => cp_error_get_logger(error)
 traj_unit = cp_print_key_unit_nr(logger,root_section,"MOTION%PRINT%TRAJECTORY",error=error)
 IF (traj_unit > 0) THEN
   WRITE(traj_unit, *) "here goes the output"
 CALL cp_print_key_finished_output(traj_unit,logger,root_section,"MOTION%PRINT%TRAJECTORY",error=error)
dev/printkey.txt · Last modified: 2020/08/21 10:15 (external edit)