MAO_ANALYSIS

References: Heinzmann1976, Ehrhardt1985

Controls the printing of the MAO (modified atomic orbital) analysis [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

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Type: enum
Default: DEBUG
Lone keyword: SILENT
Usage: silent

Description: Level starting at which this property is printed. Printing is activated when the GLOBAL/PRINT_LEVEL of a task is higher than or equal to the level as specified here; to override this comparison, use ON to always print or OFF to never print. Explicitly giving the section without a level or ON or OFF is treated as if SILENT is specified, whereas omitting the section is treated implicitly using the default value. [Edit on GitHub]

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

ABC_THRESHOLD

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Type: real
Default: 1.00000000E-005
Usage: ABC_THRESHOLD thr

Description: Threshold for printing of ABC shared electron numbers. [Edit on GitHub]

AB_THRESHOLD

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Type: real
Default: 1.00000000E-002
Usage: AB_THRESHOLD thr

Description: Threshold for printing of AB shared electron numbers. [Edit on GitHub]

ADD_LAST

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Type: enum
Default: NO
Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Description: 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. [Edit on GitHub]

Valid values:

  • 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

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Type: logical
Default: F
Lone keyword: T
Usage: ANALYZE_UNASSIGNED_CHARGE {logical}

Description: Calculate atomic contributions to the unassigned charge. [Edit on GitHub]

COMMON_ITERATION_LEVELS

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Type: integer
Default: 1
Usage: COMMON_ITERATION_LEVELS <INTEGER>

Description: How many iteration levels should be written in the same file (no extra information about the actual iteration level is written to the file). Set to 0 to use the current iteration level, 1 to use the next level, …, in the stack of iteration levels (printed by setting the GLOBAL/ITER_LEVEL_VERBOSITY to STACK). [Edit on GitHub]

EPS_FILTER

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Type: real
Default: 1.00000000E-008
Usage: EPS_FILTER reps

Description: Threshold for matrix elements in MAO determination. [Edit on GitHub]

EPS_FUNCTION

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Type: real
Default: 1.00000000E-003
Usage: EPS_FUNCTION feps

Description: Threshold for electron defect in MAO optimization. [Edit on GitHub]

EPS_GRAD

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Type: real
Default: 1.00000000E-004
Usage: EPS_GRAD reps

Description: Threshold for gradient in MAO optimization. [Edit on GitHub]

FILENAME

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Type: string
Default: __STD_OUT__
Value must be double-quoted if followed by inline comments.
Usage: FILENAME ./filename

Description: Controls part of the filename for output.

  • Use __STD_OUT__ (exactly as written here) for the screen or standard logger (stdout).

  • Use filename to obtain projectname-filename with projectname defined by &GLOBAL/PROJECT_NAME.

  • Use ./filename to get a filename with a middle name (if present), iteration numbers and extension always added to the filename.

  • Use =filename to get filename always exactly as typed, but please note that this can lead to clashes of filenames. [Edit on GitHub]

LOG_PRINT_KEY

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Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY <LOGICAL>

Description: This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub]

MAX_ITER

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Type: integer
Default: 0
Usage: MAX_ITER iter

Description: Maximum allowed iterations for MAO optimization. [Edit on GitHub]

NEGLECT_ABC

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Type: logical
Default: T
Lone keyword: T
Usage: NEGLECT_ABC {logical}

Description: Neglect 3 atom terms in MAO analysis. [Edit on GitHub]

PRINT_BASIS

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Type: logical
Default: F
Lone keyword: T
Usage: PRINT_BASIS {logical}

Description: Print out MAO reference basis. [Edit on GitHub]

PRINT_PAO

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Type: logical
Default: F
Lone keyword: T
Usage: PRINT_PAO {logical}

Description: Print out MAO in PAO format to be used for optimization or learning. [Edit on GitHub]

REFERENCE_BASIS

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Type: enum
Default: ORBITAL
Usage: REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}

Description: Basis set used to construct MAO’s. [Edit on GitHub]

Valid values:

  • ORBITAL Use standard orbital basis set

  • PRIMITIVE Construct basis from primitives of the orbital basis

  • EXTERNAL Read external basis (MAO)

__CONTROL_VAL

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Type: integer
Default: 8

Description: hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]