Section PRINT_ORBITAL_CUBES

• Controls printing of active orbital cube files.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / PRINT / ACTIVE_SPACE / PRINT_ORBITAL_CUBES

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • ALIST
  • BLIST
  • FILENAME
  • STOP_AFTER_CUBES
  • STRIDE

• Keyword descriptions

  ALIST
  	ALIST {Integer} ... or a range {Integer}..{Integer}
  	List of alpha orbitals to be printed. -1 defaults to all values
  	This keyword cannot be repeated and it expects a list of integers.
  	The lone keyword defaults to -1
  	Default value: -1

  BLIST
  	BLIST {Integer} ... or a range {Integer}..{Integer}
  	List of beta orbitals to be printed. -1 defaults to all values
  	This keyword cannot be repeated and it expects a list of integers.
  	The lone keyword defaults to -1
  	Default value: -1

  FILENAME
  	FILENAME {Word}
  	Body of Filename for the cube files.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: ActiveOrbital

  STOP_AFTER_CUBES
  	STOP_AFTER_CUBES {Logical}
  	Whether to stop the computation after printing the cubes.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .FALSE.
  	Default value: .FALSE.

  STRIDE
  	STRIDE {Integer} ...
  	The stride (X,Y,Z) used to write the cube file(larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: 2 2 2