Section CENTER

• Defines the center of the sphere.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / SCRF / SPHERE / CENTER

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • ATOM_LIST
  • FIXED
  • WEIGHT
  • XYZ

• Keyword descriptions

  ATOM_LIST
  	ATOM_LIST {Integer} ... or a range {Integer}..{Integer}
  	Defines a list of atoms to define the center of the sphere
  	This keyword cannot be repeated and it expects a list of integers.

  FIXED
  	FIXED {Logical}
  	Specify if the center of the sphere should be fixed or allowed to move
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

  WEIGHT
  	WEIGHT {Keyword}
  	Defines the weight used to define the center of the sphere (if ATOM_LIST is provided)
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: UNIT
  	List of valid keywords: MASS Without description, yet. UNIT Without description, yet.

  XYZ
  	XYZ {Real} {Real} {Real}
  	Coordinates of the center of the sphere
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default unit: [angstrom]