Section KE_LIBXC

• To be used for KG runs. Uses kinetic energy functionals from LIBXC, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_functionals

• Section path: CP2K_INPUT / ATOM / METHOD / XC / XC_FUNCTIONAL / KE_LIBXC

• This section cannot be repeated.

• This section cites the following reference: [Marques2012]

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • FUNCTIONAL
  • PARAMETERS
  • SCALE

• Keyword descriptions

  SECTION_PARAMETERS
  	&KE_LIBXC {Logical}
  	activates the functional
  	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} ...
  	names of the functionals, see also http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_functionals .The precise list of available functionals depends on the version of libxc interfaced (currently 2.2.2).
  	This keyword cannot be repeated and it expects a list of words.

  PARAMETERS
  	PARAMETERS {Real} ...
  	parameters of the functionals
  	This keyword cannot be repeated and it expects a list of reals.
  	Default value: 1.00000000E+020

  SCALE
  	SCALE {Real} ...
  	scaling factors of the functionals
  	This keyword cannot be repeated and it expects a list of reals.
  	Default value: 1.00000000E+000