MAO_ANALYSIS

References: Heinzmann1976, Ehrhardt1985

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

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

• __CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS: enum = DEBUG

Lone keyword: SILENT

Usage: silent

Valid values:

• ON

• OFF

• SILENT

• LOW

• MEDIUM

• HIGH

• DEBUG

Level starting at which this property is printed [Edit on GitHub]

ABC_THRESHOLD: real = 1.00000000E-005

Usage: ABC_THRESHOLD thr

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

AB_THRESHOLD: real = 1.00000000E-002

Usage: AB_THRESHOLD thr

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

ADD_LAST: enum = NO

Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

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

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]

ANALYZE_UNASSIGNED_CHARGE: logical = F

Lone keyword: T

Usage: ANALYZE_UNASSIGNED_CHARGE {logical}

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

COMMON_ITERATION_LEVELS: integer = 1

Usage: COMMON_ITERATION_LEVELS

How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub]

EPS_FILTER: real = 1.00000000E-008

Usage: EPS_FILTER reps

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

EPS_FUNCTION: real = 1.00000000E-003

Usage: EPS_FUNCTION feps

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

EPS_GRAD: real = 1.00000000E-004

Usage: EPS_GRAD reps

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

FILENAME: string = __STD_OUT__

Usage: FILENAME ./filename

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. [Edit on GitHub]

LOG_PRINT_KEY: logical = F

Lone keyword: T

Usage: LOG_PRINT_KEY

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: integer = 0

Usage: MAX_ITER iter

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

NEGLECT_ABC: logical = T

Lone keyword: T

Usage: NEGLECT_ABC {logical}

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

PRINT_BASIS: logical = F

Lone keyword: T

Usage: PRINT_BASIS {logical}

Print out MAO reference basis. [Edit on GitHub]

REFERENCE_BASIS: enum = ORBITAL

Usage: REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}

Valid values:

• ORBITAL Use standard orbital basis set

• PRIMITIVE Construct basis from primitives of the orbital basis

• EXTERNAL Read external basis (MAO)

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

__CONTROL_VAL: integer = 8

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