Section HF

• Sets up the Hartree-Fock parameters if requested

• Section path: CP2K_INPUT / ATOM / METHOD / XC / HF

• This section can be repeated.

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

• Subsections

  • HF_INFO
  • INTERACTION_POTENTIAL
  • LOAD_BALANCE
  • MEMORY
  • PERIODIC
  • RI
  • SCREENING

• Keywords

  • FRACTION
  • PW_HFX
  • PW_HFX_BLOCKSIZE
  • TREAT_LSD_IN_CORE

• Keyword descriptions

  FRACTION
  	FRACTION {Real}
  	The fraction of Hartree-Fock to add to the total energy. 1.0 implies standard Hartree-Fock if used with XC_FUNCTIONAL NONE. NOTE: In a mixed potential calculation this should be set to 1.0, otherwise all parts are multiplied with this factor.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  PW_HFX
  	PW_HFX {Logical}
  	Compute the Hartree-Fock energy also in the plane wave basis.The value is ignored, and intended for debugging only.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  PW_HFX_BLOCKSIZE
  	PW_HFX_BLOCKSIZE {Integer}
  	Improve the performance of pw_hfx at the cost of some additional memory by storing the realspace representation of PW_HFX_BLOCKSIZE states.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 20

  TREAT_LSD_IN_CORE
  	TREAT_LSD_IN_CORE {Logical}
  	Determines how spin denisities are taken into account. If true, the beta spin density is included via a second in core call. If false, alpha and beta spins are done in one shot
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.