MAO_ANALYSIS
References: Heinzmann1976, Ehrhardt1985
Controls the printing of the MAO (modified atomic orbital) analysis [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: enum
Default: DEBUG
Lone keyword: SILENT
Usage: silentDescription: Level starting at which this property is printed
Valid values:
ONOFFSILENTLOWMEDIUMHIGHDEBUG
- ABC_THRESHOLD
Type: real
Default: 1.00000000E-005
Usage: ABC_THRESHOLD thrDescription: Threshold for printing of ABC shared electron numbers.
- AB_THRESHOLD
Type: real
Default: 1.00000000E-002
Usage: AB_THRESHOLD thrDescription: Threshold for printing of AB shared electron numbers.
- ADD_LAST
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.
Valid values:
NODo not mark last iteration specificallyNUMERICMark last iteration with its iteration numberSYMBOLICMark last iteration with lowercase letter l
- ANALYZE_UNASSIGNED_CHARGE
Type: logical
Default: F
Lone keyword: T
Usage: ANALYZE_UNASSIGNED_CHARGE {logical}Description: Calculate atomic contributions to the unassigned charge.
- COMMON_ITERATION_LEVELS
Type: integer
Default: 1
Usage: COMMON_ITERATION_LEVELSDescription: How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
- EPS_FILTER
Type: real
Default: 1.00000000E-008
Usage: EPS_FILTER repsDescription: Threshold for matrix elements in MAO determination.
- EPS_FUNCTION
Type: real
Default: 1.00000000E-003
Usage: EPS_FUNCTION fepsDescription: Threshold for electron defect in MAO optimization.
- EPS_GRAD
Type: real
Default: 1.00000000E-004
Usage: EPS_GRAD repsDescription: Threshold for gradient in MAO optimization.
- FILENAME
Type: string
Default: __STD_OUT__
Usage: FILENAME ./filenameDescription: 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.
- LOG_PRINT_KEY
Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEYDescription: This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
- MAX_ITER
Type: integer
Default: 0
Usage: MAX_ITER iterDescription: Maximum allowed iterations for MAO optimization.
- NEGLECT_ABC
Type: logical
Default: T
Lone keyword: T
Usage: NEGLECT_ABC {logical}Description: Neglect 3 atom terms in MAO analysis.
- PRINT_BASIS
Type: logical
Default: F
Lone keyword: T
Usage: PRINT_BASIS {logical}Description: Print out MAO reference basis.
- PRINT_PAO
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.
- REFERENCE_BASIS
Type: enum
Default: ORBITAL
Usage: REFERENCE_BASIS {ORBITAL,PRIMITIVE,EXTERNAL}Description: Basis set used to construct MAO’s.
Valid values:
ORBITALUse standard orbital basis setPRIMITIVEConstruct basis from primitives of the orbital basisEXTERNALRead external basis (MAO)
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key