Section MULTIPOLE

• This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges. Switched on by default even if not explicitly given. Can be switched off if e.g. QM and MM box are of the same size.

• Section path: CP2K_INPUT / FORCE_EVAL / QMMM / PERIODIC / MULTIPOLE

• This section cannot be repeated.

• Subsections

  • CHECK_SPLINE
  • INTERPOLATOR
  • PROGRAM_RUN_INFO

• Keywords

  • SECTION_PARAMETERS
  • ANALYTICAL_GTERM
  • EWALD_PRECISION
  • NGRIDS
  • RCUT

• Keyword descriptions

  SECTION_PARAMETERS
  	&MULTIPOLE {Keyword}
  	Defines the usage of the multipole section
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ON
  	List of valid keywords: OFF switch off MULTIPOLE section ON switch on MULTIPOLE section

  ANALYTICAL_GTERM
  	ANALYTICAL_GTERM {Logical}
  	Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  EWALD_PRECISION
  	EWALD_PRECISION {Real}
  	Precision achieved in the Ewald sum.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-006
  	Default unit: [hartree]

  NGRIDS
  	NGRIDS {Integer} {Integer} {Integer}
  	Specifies the number of grid points used for the Interpolation of the G-space term
  	This keyword cannot be repeated and it expects precisely 3 integers.
  	Default values: 50 50 50

  RCUT
  	RCUT {Real}
  	Real space cutoff for the Ewald sum.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]