Section MAO_ANALYSIS

• Controls the printing of the MAO (modified atomic orbital) analysis

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

• This section cannot be repeated.

• This section cites the following references: [Ehrhardt1985] [Heinzmann1976]

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ABC_THRESHOLD
  • AB_THRESHOLD
  • ADD_LAST
  • ANALYZE_UNASSIGNED_CHARGE
  • COMMON_ITERATION_LEVELS
  • EPS_FILTER
  • EPS_FUNCTION
  • EPS_GRAD
  • FILENAME
  • LOG_PRINT_KEY
  • MAX_ITER
  • NEGLECT_ABC
  • PRINT_BASIS
  • REFERENCE_BASIS

• Keyword descriptions

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

  ABC_THRESHOLD
  	ABC_THRESHOLD {Real}
  	Threshold for printing of ABC shared electron numbers.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-005

  AB_THRESHOLD
  	AB_THRESHOLD {Real}
  	Threshold for printing of AB shared electron numbers.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-002

  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

  ANALYZE_UNASSIGNED_CHARGE
  	ANALYZE_UNASSIGNED_CHARGE {Logical}
  	Calculate atomic contributions to the unassigned charge.
  	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: 1

  EPS_FILTER
  	EPS_FILTER {Real}
  	Threshold for matrix elements in MAO determination.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-008

  EPS_FUNCTION
  	EPS_FUNCTION {Real}
  	Threshold for electron defect in MAO optimization.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-003

  EPS_GRAD
  	EPS_GRAD {Real}
  	Threshold for gradient in MAO optimization.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-004

  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.

  MAX_ITER
  	MAX_ITER {Integer}
  	Maximum allowed iterations for MAO optimization.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  NEGLECT_ABC
  	NEGLECT_ABC {Logical}
  	Neglect 3 atom terms in MAO analysis.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  PRINT_BASIS
  	PRINT_BASIS {Logical}
  	Print out MAO reference basis.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  REFERENCE_BASIS
  	REFERENCE_BASIS {Keyword}
  	Basis set used to construct MAO's.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ORBITAL
  	List of valid keywords: EXTERNAL Read external basis (MAO) ORBITAL Use standard orbital basis set PRIMITIVE Construct basis from primitives of the orbital basis