TOTAL_DIPOLE

Section controlling the calculation of TOTAL_DIPOLE. Note that the result in the periodic case might be defined modulo a certain period, determined by the lattice vectors. During MD, this can lead to jumps. [Edit on GitHub]

Subsections

• EACH

Keywords

• SECTION_PARAMETERS

• ADD_LAST

• COMMON_ITERATION_LEVELS

• FILENAME

• LOG_PRINT_KEY

• PERIODIC

• REFERENCE

• REFERENCE_POINT

• __CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS

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

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

Valid values:

• ON

• OFF

• SILENT

• LOW

• MEDIUM

• HIGH

• DEBUG

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. [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

COMMON_ITERATION_LEVELS

Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELS <INTEGER>

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]

FILENAME

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

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]

PERIODIC

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

Description: Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). For the simple dipole operator, only components perpendicular to the periodic lattice vectors are well-defined. All components are well-defined for CELL PERIODIC NONE. [Edit on GitHub]

REFERENCE

Type: enum
Default: ZERO
Aliases: REF
Usage: REFERENCE COM

Description: Define the reference point for the calculation of the electrostatic moment. [Edit on GitHub]

Valid values:

• COM Use Center of Mass

• COAC Use Center of Atomic Charges

• USER_DEFINED Use User Defined Point (Keyword:REF_POINT)

• ZERO Use Origin of Coordinate System

REFERENCE_POINT

Type: real[3]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000 [bohr]
Aliases: REF_POINT
Usage: REFERENCE_POINT x y z

Description: Fixed reference point for the calculations of the electrostatic moment. [Edit on GitHub]

__CONTROL_VAL

Type: integer
Default: 8

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