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

Keywords

Keyword descriptions

SECTION_PARAMETERS

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

Description: Level starting at which this property is printed

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

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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

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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)

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COM_NL

Type: logical
Default: F
Lone keyword: T
Usage: COM_NL yes

Description: Include non local commutator for velocity representations. Necessary for origin independent results.

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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.

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FORMAT

Type: enum
Default: DETAILED
Usage: FORMAT {DETAILED|TRAJECTORY}

Description: Format of the moments output. DETAILED prints the traditional multi-line report. TRAJECTORY prints one machine-readable electric-dipole record per iteration. For periodic calculations each record also contains the cell matrix in Debye, which is required to unwrap Berry-phase jumps in variable cells.

Valid values:

  • DETAILED Traditional multi-line moments report

  • TRAJECTORY One electric-dipole record per iteration

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KG

Type: logical
Default: F
Lone keyword: T
Usage: KG .TRUE.

Description: Print the electronic moments separately for KG subsystems

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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)

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MAGNETIC

Type: logical
Default: F
Lone keyword: T
Usage: MAGNETIC yes

Description: Calculate also magnetic moments, only implemented without periodic boundaries

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MAX_MOMENT

Type: integer
Default: 1
Usage: MAX_MOMENT {integer}

Description: Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries.

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MAX_NMO

Type: integer
Default: 10
Usage: MAX_NMO {integer}

Description: Maximum number of molecular orbitals closest to the Fermi level for which dipole matrix elements and Berry curvatures are printed per k-point. 0 for all orbitals. Ignored if not a KPOINT calculation.

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PERIODIC

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

Description: Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). The latter normally requires that the CELL is periodic NONE.

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REFERENCE

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

Description: Define the reference point for the calculation of the electrostatic moment.

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

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REFERENCE_2

Type: enum
Default: ZERO
Aliases: REF_2
Usage: REFERENCE_2 COM

Description: Define a second reference point for the calculation of the electrostatic moment.

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

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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.

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REFERENCE_POINT_2

Type: real[3]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000 [bohr]
Aliases: REF_POINT_2
Usage: REFERENCE_POINT_2 x y z

Description: Fixed second reference point for the calculations of the electrostatic moment.

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SECOND_REFERENCE_POINT

Type: logical
Default: F
Lone keyword: T
Usage: SECOND_REFERENCE_POINT .TRUE.

Description: Use second reference point

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VEL_REPRS

Type: logical
Default: F
Lone keyword: T
Usage: VEL_REPRS yes

Description: Calculate expectation values of the el. multipole moments in their velocity representation during RTP. Implemented up to el. quadrupole moment.

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__CONTROL_VAL

Type: integer
Default: 8

Description: hidden parameter that controls storage, printing,… of the print_key

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