Section MO

• Controls the printing of the molecular orbital (MO) information. The requested MO information is printed for all occupied MOs by default. Use the MO_INDEX_RANGE keyword to restrict the number of the MOs or to print the MO information for unoccupied MOs. With diagonalization, additional MOs have to be made available for printout using the ADDED_MOS keyword in the SCF section. With OT, it is sufficient to specify the desired MO_INDEX_RANGE. The OT eigensolver can be controlled with the EPS_LUMO and MAX_ITER_LUMO keywords in the SCF section.

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

• This section cannot be repeated.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • CARTESIAN
  • COEFFICIENTS
  • COMMON_ITERATION_LEVELS
  • ENERGIES
  • FILENAME
  • LOG_PRINT_KEY
  • MO_INDEX_RANGE
  • NDIGITS
  • OCCUPATION_NUMBERS

• Keyword descriptions

  SECTION_PARAMETERS
  	&MO {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

  CARTESIAN
  	CARTESIAN {Logical}
  	Print the MOs in the Cartesian basis instead of the default spherical basis.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  COEFFICIENTS
  	COEFFICIENTS {Logical}
  	Print the MO coefficients (eigenvectors).
  	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: EIGENVECTORS, EIGVECS

  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

  ENERGIES
  	ENERGIES {Logical}
  	Print the MO energies (eigenvalues).
  	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: EIGENVALUES, EIGVALS

  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}
  	Print only the requested subset of MOs. The indices of the first and the last MO have to be specified to define the range.
  	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 information.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6

  OCCUPATION_NUMBERS
  	OCCUPATION_NUMBERS {Logical}
  	Print the MO occupation numbers.
  	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