Section SCREENING

• Sets up screening parameters if requested

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / HF / SCREENING

• This section cannot be repeated.

• This section cites the following references: [Guidon2008] [Guidon2009]

• Subsections

  • none

• Keywords

  • EPS_SCHWARZ
  • EPS_SCHWARZ_FORCES
  • P_SCREEN_CORRECTION_FACTOR
  • SCREEN_ON_INITIAL_P
  • SCREEN_P_FORCES

• Keyword descriptions

  EPS_SCHWARZ
  	EPS_SCHWARZ {Real}
  	Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-010

  EPS_SCHWARZ_FORCES
  	EPS_SCHWARZ_FORCES {Real}
  	Screens the near field part of the electronic repulsion integrals using the Schwarz inequality for the given threshold. This will be approximately the accuracy of the forces, and should normally be similar to EPS_SCF
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-006

  P_SCREEN_CORRECTION_FACTOR
  	P_SCREEN_CORRECTION_FACTOR {Real}
  	Recalculates integrals on the fly if the actual density matrix is larger by a given factor than the initial one. If the factor is set to 0.0_dp, this feature is disabled.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  SCREEN_ON_INITIAL_P
  	SCREEN_ON_INITIAL_P {Logical}
  	Screen on an initial density matrix. For the first MD step this matrix must be provided by a Restart File.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  SCREEN_P_FORCES
  	SCREEN_P_FORCES {Logical}
  	Screens the electronic repulsion integrals for the forces using the density matrix. This results in a significant speedup for large systems, but might require a somewhat tigher EPS_SCHWARZ_FORCES.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.