Section KE_LIBXC

• To be used for KG runs. Uses kinetic energy functionals from LIBXC, https://www.tddft.org/programs/libxc/functionals/

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / XC_FUNCTIONAL / KE_LIBXC

• This section can be repeated.

• This section cites the following references: [Lehtola2018] [Marques2012]

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • FUNCTIONAL
  • PARAMETERS
  • SCALE

• Keyword descriptions

  SECTION_PARAMETERS
  	&KE_LIBXC {Logical}
  	This keyword is deprecated. Instead of &KE_LIBXC with set keyword FUNCTIONAL <FUNCTIONAL_KEY> use the section &<FUNCTIONAL_KEY>. activates functionals from libxc library
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  FUNCTIONAL
  	FUNCTIONAL {Word}
  	name of the functional, see also https://www.tddft.org/programs/libxc/functionals/ The precise list of available functionals depends on the version of the linked libxc.
  	This keyword cannot be repeated and it expects precisely one word.

  PARAMETERS
  	PARAMETERS {Real} ...
  	list of external parameters for the functional
  	This keyword cannot be repeated and it expects a list of reals.
  	Default value: 1.79769313E+308

  SCALE
  	SCALE {Real}
  	scaling factors for the functional
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000