Section MULTIPOLE

• This section is used to set up the decoupling of QM periodic images with the use of density derived atomic point charges.

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

• This section cannot be repeated and can be optional.

• Subsections

  • CHECK_SPLINE
  • INTERPOLATOR
  • PROGRAM_RUN_INFO

• Keywords

  • ANALYTICAL_GTERM
  • EWALD_PRECISION
  • NGRIDS
  • RCUT

• Keyword descriptions

  ANALYTICAL_GTERM
  	ANALYTICAL_GTERM <LOGICAL>
  	Evaluates the Gterm in the Ewald Scheme analytically instead of using Splines.
  	This optional 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 optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06
  	Default unit: [hartree]

  NGRIDS
  	NGRIDS <INTEGER> <ITEGER> <INTEGER>
  	Specifies the number of grid points used for the Interpolation of the G-space term
  	This optional 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 optional keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]