Section SHELL_COORD

• The shell coordinates for the shell-model potentials xyz format with an additional column for the index of the corresponding particle

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / SHELL_COORD

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • DEFAULT_KEYWORD
  • SCALED
  • UNIT

• Keyword descriptions

  DEFAULT_KEYWORD
  	{{String} {Real} {Real} {Real} {Integer}}
  	The shell particle coordinates in the format: ATOMIC_KIND X Y Z ATOMIC_INDEX The ATOMIC_INDEX refers to the atom the shell particle belongs to.
  	This keyword can be repeated and it expects precisely one string.

  SCALED
  	SCALED {Logical}
  	Specify if the coordinateds in input are scaled.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  UNIT
  	UNIT {Word}
  	Specify the unit of measurement for the coordinates in inputAll available CP2K units can be used.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: angstrom