MOMENTS

Section controlling the calculation of MOMENTS. 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

• COM_NL

• FILENAME

• LOG_PRINT_KEY

• MAGNETIC

• MAX_MOMENT

• PERIODIC

• REFERENCE

• REFERENCE_2

• REFERENCE_POINT

• REFERENCE_POINT_2

• SECOND_REFERENCE_POINT

• VEL_REPRS

• __CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS: enum = HIGH

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]

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]

COMMON_ITERATION_LEVELS: integer = 0

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]

COM_NL: logical = F

Lone keyword: T

Usage: COM_NL yes

Include non local commutator for velocity representations. Necessary for origin independent results. [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]

MAGNETIC: logical = F

Lone keyword: T

Usage: MAGNETIC yes

Calculate also magnetic moments, only implemented without periodic boundaries [Edit on GitHub]

MAX_MOMENT: integer = 1

Usage: MAX_MOMENT {integer}

Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries. [Edit on GitHub]

PERIODIC: logical = T

Lone keyword: T

Usage: PERIODIC {logical}

Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). The latter normally requires that the CELL is periodic NONE. [Edit on GitHub]

REFERENCE: enum = ZERO

Aliases: REF

Usage: REFERENCE COM

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

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

REFERENCE_2: enum = ZERO

Aliases: REF_2

Usage: REFERENCE_2 COM

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

Define a second reference point for the calculation of the electrostatic moment. [Edit on GitHub]

REFERENCE_POINT: real[3] = 0.00000000E+000 0.00000000E+000 0.00000000E+000 [bohr]

Aliases: REF_POINT

Usage: REFERENCE_POINT x y z

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

REFERENCE_POINT_2: real[3] = 0.00000000E+000 0.00000000E+000 0.00000000E+000 [bohr]

Aliases: REF_POINT_2

Usage: REFERENCE_POINT_2 x y z

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

SECOND_REFERENCE_POINT: logical = F

Lone keyword: T

Usage: SECOND_REFERENCE_POINT .TRUE.

Use second reference point [Edit on GitHub]

VEL_REPRS: logical = F

Lone keyword: T

Usage: VEL_REPS yes

Calculate expectation values of the el. multipole moments in their velocity representation during RTP. Implemented up to el. quadrupole moment. [Edit on GitHub]

__CONTROL_VAL: integer = 8

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