Section DIPOLE

• Section controlling the calculation of DIPOLE. Note that the result in the periodic case might be defined modulo a certain period, determined by the lattice vectors. During MD, this can lead to jumps.

• Section path: CP2K_INPUT / FORCE_EVAL / MM / PRINT / DIPOLE

• This section cannot be repeated and can be optional.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • COMMON_ITERATION_LEVELS
  • FILENAME
  • LOG_PRINT_KEY
  • PERIODIC
  • REFERENCE
  • REFERENCE_POINT

• Keyword descriptions

  SECTION_PARAMETERS
  	SILENT
  	Level starting at which this proprety is printed
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: MEDIUM
  	List of valid keywords: DEBUG HIGH LOW MEDIUM OFF ON SILENT

  ADD_LAST
  	ADD_LAST NUMERIC
  	If the last iteration should be added, and if it should be marked symbolically (with l) or with the iteration number.Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NO
  	List of valid keywords: NO NUMERIC SYMBOLIC

  COMMON_ITERATION_LEVELS
  	COMMON_ITERATION_LEVELS <INTEGER>
  	How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  FILENAME
  	FILENAME ./FILENAME
  	controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.
  	This optional keyword cannot be repeated and it expects precisely one string.
  	Default value: __STD_OUT__

  LOG_PRINT_KEY
  	LOG_PRINT_KEY <LOGICAL>
  	This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  PERIODIC
  	PERIODIC {LOGICAL}
  	Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). The latter normally requires that the CELL is periodic NONE.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  REFERENCE
  	REFERENCE COM
  	Define the reference point for the calculation of the electrostatic moment.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ZERO
  	List of valid keywords: COAC Use Center of Atomic Charges COM Use Center of Mass USER_DEFINED Use User Defined Point (Keyword:REF_POINT) ZERO Use Origin of Coordinate System
  	Alias names for this keyword: REF

  REFERENCE_POINT
  	REFERENCE_POINT X Y Z
  	Fixed reference point for the calculations of the electrostatic moment.
  	This optional keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 0.00000000E+00 0.00000000E+00 0.00000000E+00
  	Default unit: [bohr]
  	Alias names for this keyword: REF_POINT