Section MOMENTS

• Section controlling the calculation of MOMENTS. 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 / DFT / ENERGY_CORRECTION / PRINT / MOMENTS

• This section cannot be repeated.

• Subsections

  • EACH

• Keywords

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

• Keyword descriptions

  SECTION_PARAMETERS
  	&MOMENTS {Keyword}
  	Level starting at which this property is printed
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: HIGH
  	List of valid keywords: DEBUG Without description, yet. HIGH Without description, yet. LOW Without description, yet. MEDIUM Without description, yet. OFF Without description, yet. ON Without description, yet. SILENT Without description, yet.

  ADD_LAST
  	ADD_LAST {Keyword}
  	If the last iteration should be added, and if it should be marked symbolically (with lowercase letter 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 keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NO
  	List of valid keywords: NO Do not mark last iteration specifically NUMERIC Mark last iteration with its iteration number SYMBOLIC Mark last iteration with lowercase letter l

  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 keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  FILENAME
  	FILENAME {String}
  	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 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 keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  MAGNETIC
  	MAGNETIC {Logical}
  	Calculate also magnetic moments, only implemented without periodic boundaries
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  MAX_MOMENT
  	MAX_MOMENT {Integer}
  	Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  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 keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  REFERENCE
  	REFERENCE {Keyword}
  	Define the reference point for the calculation of the electrostatic moment.
  	This 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 {Real} {Real} {Real}
  	Fixed reference point for the calculations of the electrostatic moment.
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 0.00000000E+000 0.00000000E+000 0.00000000E+000
  	Default unit: [bohr]
  	Alias names for this keyword: REF_POINT