SYMMETRY

controls the output of symmetry information [Edit on GitHub]

Subsections

EACH

Keywords

SECTION_PARAMETERS
ADD_LAST
ALL
CHECK_SYMMETRY
COMMON_ITERATION_LEVELS
EPS_GEO
FILENAME
INERTIA
LOG_PRINT_KEY
MOLECULE
ROTATION_MATRICES
STANDARD_ORIENTATION
SYMMETRY_ELEMENTS
__CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS

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

Description: Level starting at which this property is printed

Valid values:

ON
OFF
SILENT
LOW
MEDIUM
HIGH
DEBUG

[Edit on GitHub]

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:

NO Do not mark last iteration specifically
NUMERIC Mark last iteration with its iteration number
SYMBOLIC Mark last iteration with lowercase letter l

[Edit on GitHub]

ALL

Type: logical
Default: F
Lone keyword: T

Description: Print all symmetry information

[Edit on GitHub]

CHECK_SYMMETRY

Type: string
Default: NONE

Description: Check if calculated symmetry has expected value. Use either Schoenfliess or Hermann-Maugin symbols

[Edit on GitHub]

COMMON_ITERATION_LEVELS

Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELS

Description: 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_GEO

Type: real
Default: 1.00000000E-004

Description: Accuracy required for symmetry detection

[Edit on GitHub]

FILENAME

Type: string
Default: __STD_OUT__
Usage: FILENAME ./filename

Description: 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]

INERTIA

Type: logical
Default: F
Lone keyword: T

Description: Print molecular inertia tensor

[Edit on GitHub]

LOG_PRINT_KEY

Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY

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]

MOLECULE

Type: logical
Default: F
Lone keyword: T

Description: Assume the system is an isolated molecule

[Edit on GitHub]

ROTATION_MATRICES

Type: logical
Default: F

Description: All the rotation matrices of the point group

[Edit on GitHub]

STANDARD_ORIENTATION

Type: logical
Default: F
Lone keyword: T

Description: Print molecular coordinates in standard orientation