Section QUIP

• This section specifies the input parameters for QUIP potential type. Mainly intended for things like GAP corrections to DFT to achieve correlated-wavefunction-like accuracy. Requires linking with quip library from http://www.libatoms.org .

• Section path: CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / NONBONDED / QUIP

• This section can be repeated.

• This section cites the following reference: [QUIP2014]

• Subsections

  • none

• Keywords

  • ATOMS
  • CALC_ARGS
  • INIT_ARGS
  • PARM_FILE_NAME

• Keyword descriptions

  ATOMS
  	ATOMS {Word} {Word}
  	Defines the atomic kinds involved in the QUIP potential. For more than 2 elements, &QUIP section must be repeated until each element has been mentioned at least once. Set IGNORE_MISSING_CRITICAL_PARAMS to T in enclosing &FORCEFIELD section to avoid having to list every pair of elements separately.
  	This keyword cannot be repeated and it expects precisely 2 words.

  CALC_ARGS
  	CALC_ARGS {Word} ...
  	Specifies the potential calculation arguments for the QUIP potential.
  	This keyword cannot be repeated and it expects a list of words.

  INIT_ARGS
  	INIT_ARGS {Word} ...
  	Specifies the potential initialization arguments for the QUIP potential. If blank (default) first potential defined in QUIP parameter file will be used.
  	This keyword cannot be repeated and it expects a list of words.

  PARM_FILE_NAME
  	PARM_FILE_NAME {String}
  	Specifies the filename that contains the QUIP potential.
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: quip_params.xml
  	Alias names for this keyword: PARMFILE