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. Printing is activated when the GLOBAL/PRINT_LEVEL of a task is higher than or equal to the level as specified here; to override this comparison, use ON to always print or OFF to never print. Explicitly giving the section without a level or ON or OFF is treated as if SILENT is specified, whereas omitting the section is treated implicitly using the default value. [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

BERRY_CURVATURE_FILE

🔗

Type: string
Lone keyword: berry_curvature.dat
Usage: BERRY_CURVATURE_FILE {filename}

Description: Write the k-point Berry curvature to this file. Without a value, the file berry_curvature.dat is used. Only used for KPOINT calculations. [Edit on GitHub]

COMMON_ITERATION_LEVELS

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

Description: How many iteration levels should be written in the same file (no extra information about the actual iteration level is written to the file). Set to 0 to use the current iteration level, 1 to use the next level, …, in the stack of iteration levels (printed by setting the GLOBAL/ITER_LEVEL_VERBOSITY to STACK). [Edit on GitHub]

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. [Edit on GitHub]

References: Mattiat2022

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]

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. [Edit on GitHub]

Valid values:

  • DETAILED Traditional multi-line moments report

  • TRAJECTORY One electric-dipole record per iteration

KG

🔗

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

Description: Print the electronic moments separately for KG subsystems [Edit on GitHub]

KPOINT_DIPOLE_FILE

🔗

Type: string
Lone keyword: kpoint_dipoles.dat
Usage: KPOINT_DIPOLE_FILE {filename}

Description: Write the k-point dipole matrix elements to this file. Without a value, the file kpoint_dipoles.dat is used. Only used for KPOINT calculations. [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]

MAGNETIC

🔗

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

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

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. [Edit on GitHub]

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. [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_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. [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]

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. [Edit on GitHub]

SECOND_REFERENCE_POINT

🔗

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

Description: Use second reference point [Edit on GitHub]

SOC

🔗

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

Description: Compute the k-point dipole matrix elements and Berry curvature with spin-orbit coupling (SOC) included, in the 2*n_ao spinor basis. [Edit on GitHub]

UNIT

🔗

Type: string
Default: debye
Usage: UNIT {debye|e_angstrom|au_dip|C_m}

Description: Unit of the printed electric multipole moments. Multipoles of order L are printed in UNIT*length^(L-1), where length is angstrom for debye and e_angstrom, bohr for au_dip (atomic unit of the dipole) and m for C_m (Coulomb meter). For k-point calculations the dipole matrix elements are printed in UNIT and the Berry curvature in length^2. The FORMAT TRAJECTORY output is always in Debye. [Edit on GitHub]

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. [Edit on GitHub]

References: Mattiat2022

__CONTROL_VAL

🔗

Type: integer
Default: 8

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