Section FORCE_EVAL

• Defines the fragments and the mapping for each force_eval (an integer index (ID) needs to be provided as parameter)

• Section path: CP2K_INPUT / FORCE_EVAL / MIXED / MAPPING / FORCE_EVAL

• This section can be repeated and cannot be optional.

• Subsections

  • FRAGMENT

• Keywords

  • SECTION_PARAMETERS
  • DEFINE_FRAGMENTS

• Keyword descriptions

  SECTION_PARAMETERS
  	<INTEGER>
  	Defines the index of the force_eval for which fragments and mappings are provided
  	This required keyword cannot be repeated and it expects precisely one integer.

  DEFINE_FRAGMENTS
  	DEFINE_FRAGMENTS <INTEGER> .. <INTEGER>
  	Specify the fragments definition of the force_eval through the fragments of the force_eval_mixed. This avoids the pedantic definition of the fragments for the force_eval, assuming the order of the fragments for the specified force_eval is the same as the sequence of integers provided. Easier to USE should be preferred to the specification of the single fragments.
  	This optional keyword cannot be repeated and it expects a list of integers.