Section CLUSTERING

• provides parameters for the clustering

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / DISTRIBUTION / CLUSTERING

• This section cannot be repeated and can be optional.

• Subsections

  • PROGRAM_RUN_INFO

• Keywords

  • SECTION_PARAMETERS
  • BOX_SIZE
  • MAX_BLK_SIZE_TO_BE_SMALL
  • METHOD
  • RADIUS

• Keyword descriptions

  SECTION_PARAMETERS
  	&CLUSTERING T
  	controls the activation of the clustering
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  BOX_SIZE
  	BOX_SIZE 10.0
  	The box size
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.00000000E+00
  	Default unit: [angstrom]

  MAX_BLK_SIZE_TO_BE_SMALL
  	MAX_BLK_SIZE_TO_BE_SMALL 12
  	The maxinum block size to be considered as a small block (use with METHOD SMALLEST_ON_LARGER)
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10

  METHOD
  	METHOD BOX
  	The clustering method
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: BOX based on boxes H_ON_HEAVIER hydrogen on heavier atoms NONE none SMALLEST_ON_LARGER smallest block on larger

  RADIUS
  	RADIUS 2.0
  	The radius for clustering
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.30000000E+00
  	Default unit: [angstrom]