Section BECKE_ROUSSEL

• Becke Roussel exchange hole model. Can be usedas long range correction with a truncated coulomb potential  [Edit on GitHub]

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / ENERGY_CORRECTION / XC / XC_FUNCTIONAL / BECKE_ROUSSEL

• This section cannot be repeated.

• This section cites the following references: [BECKE1989] [Proynov2008]

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • CUTOFF_RADIUS
  • GAMMA
  • SCALE_X

• Keyword descriptions

  SECTION_PARAMETERS
  	&BECKE_ROUSSEL {Logical}
  	activates the functional  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  CUTOFF_RADIUS
  	CUTOFF_RADIUS {Real}
  	Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  GAMMA
  	GAMMA {Real}
  	Parameter in the exchange hole. Usually this is put to 1.0 or 0.8  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  SCALE_X
  	SCALE_X {Real}
  	scales the exchange part of the functional  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000