Section NTO_ANALYSIS

• Perform a natural transition orbital analysis.

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT / PRINT / NTO_ANALYSIS

• This section cannot be repeated.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • APPEND
  • COMMON_ITERATION_LEVELS
  • CUBE_FILES
  • FILENAME
  • INTENSITY_THRESHOLD
  • LOG_PRINT_KEY
  • STATE_LIST
  • STRIDE
  • THRESHOLD

• Keyword descriptions

  SECTION_PARAMETERS
  	&NTO_ANALYSIS {Keyword}
  	Level starting at which this property is printed
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: MEDIUM
  	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

  APPEND
  	APPEND {Logical}
  	append the cube files when they already exist
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  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

  CUBE_FILES
  	CUBE_FILES {Logical}
  	Print NTOs on Cube Files
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  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.

  INTENSITY_THRESHOLD
  	INTENSITY_THRESHOLD {Real}
  	Threshold for oscillator strength to screen states.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  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.

  STATE_LIST
  	STATE_LIST {Integer} ... or a range {Integer}..{Integer}
  	Specifies a list of states for the NTO calculations.
  	This keyword cannot be repeated and it expects a list of integers.

  STRIDE
  	STRIDE {Integer} ...
  	The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). 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

  THRESHOLD
  	THRESHOLD {Real}
  	Threshold for sum of NTO eigenvalues considered
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.75000000E-001