Section KG_METHOD

• Specifies the parameters for a Kim-Gordon-like partitioning into molecular subunits

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / KG_METHOD

• This section cannot be repeated.

• This section cites the following references: [Andermatt2016] [Brelaz1979] [Iannuzzi2006]

• Subsections

  • LRIGPW
  • PRINT
  • XC

• Keywords

  • COLORING_METHOD
  • INTEGRATION_GRID
  • TNADD_METHOD

• Keyword descriptions

  COLORING_METHOD
  	COLORING_METHOD {Keyword}
  	Which algorithm to use for coloring.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DSATUR
  	List of valid keywords: DSATUR Maximum degree of saturation, relatively accurate GREEDY Greedy, fast coloring, less accurate

  INTEGRATION_GRID
  	INTEGRATION_GRID {Word}
  	Grid [small,medium,large,huge]to be used for the TNADD integration.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: MEDIUM

  TNADD_METHOD
  	TNADD_METHOD {Keyword}
  	Algorithm to use for the calculation of the nonadditive kinetic energy.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: EMBEDDING
  	List of valid keywords: ATOMIC Use sum of atomic model potentials EMBEDDING Use full embedding potential (see Iannuzzi et al) NONE Do not use kinetic energy embedding RI_EMBEDDING Use full embedding potential with RI density fitting