Section MULTIPOLES

• Enables the use of multipoles in the treatment of the electrostatics.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / POISSON / EWALD / MULTIPOLES

• This section cannot be repeated and can be optional.

• This section cites the following references: [Aguado2003] [Laino2008]

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • EPS_POL
  • MAX_IPOL_ITER
  • MAX_MULTIPOLE_EXPANSION
  • POL_SCF

• Keyword descriptions

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

  EPS_POL
  	EPS_POL {REAL}
  	Specify the rmsd threshold for the derivatives of the energy towards the Cartesian dipoles components
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-08

  MAX_IPOL_ITER
  	MAX_IPOL_ITER {INT}
  	Specify the maximum number of iterations for induced dipoles
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  MAX_MULTIPOLE_EXPANSION
  	MAX_MULTIPOLE_EXPANSION DIPOLE
  	Specify the maximum level of multipoles expansion used for the electrostatics.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	List of valid keywords: CHARGE Use up to the Charge term DIPOLE Use up to the Dipole term NONE No multipolar terms! Check the codes providing a zero contribution. QUADRUPOLE Use up to the Quadrupole term

  POL_SCF
  	POL_SCF CONJUGATE_GRADIENT
  	Specify the method to obtain self consistent induced multipole moments.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: CONJUGATE_GRADIENT Linear conjugate-gradient optimization of the sum of the electrostatic and induction energy. This method does not support non-linear polarization but is sometimes faster. NONE No inducible multipoles. SELF_CONSISTENT Conventional self-consistent iteration.