Section MO

• Controls the printing of the molecular orbitals.Note that this is only functional with diagonalization based methods, in particular not with OT (see MO_CUBES)

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / PRINT / MO

• This section cannot be repeated.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • CARTESIAN
  • COMMON_ITERATION_LEVELS
  • EIGENVALUES
  • EIGENVECTORS
  • FILENAME
  • LOG_PRINT_KEY
  • MO_INDEX_RANGE
  • NDIGITS
  • OCCUPATION_NUMBERS

• Keyword descriptions

  SECTION_PARAMETERS
  	&MO {Keyword}
  	Level starting at which this proprety 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

  CARTESIAN
  	CARTESIAN {Logical}
  	If the printkey is activated controls the printing of the mo in the cartesian basis
  	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

  EIGENVALUES
  	EIGENVALUES {Logical}
  	If the printkey is activated controls the printing of the eigenvalues of the mos
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: EIGVALS

  EIGENVECTORS
  	EIGENVECTORS {Logical}
  	If the printkey is activated controls the printing of the eigenvectors of the mos
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: EIGVECS

  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.

  MO_INDEX_RANGE
  	MO_INDEX_RANGE {Integer} {Integer}
  	Allows to print only a subset of the MO eigenvectors or eigenvalues. The indices of the first and the last MO have to be specified
  	This keyword cannot be repeated and it expects precisely 2 integers.
  	Default values: 0 0
  	Alias names for this keyword: MO_RANGE, RANGE

  NDIGITS
  	NDIGITS {Integer}
  	Specify the number of digits used to print the MO eigenvalues and occupation numbers
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6

  OCCUPATION_NUMBERS
  	OCCUPATION_NUMBERS {Logical}
  	If the printkey is activated controls the printing of the occupation numbers of the mos
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: OCCNUMS