VCD

Carry out a VCD calculation. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &VCD T

Description: controls the activation of the APT/AAT calculation [Edit on GitHub]

DISTRIBUTED_ORIGIN

Type: logical
Default: F
Aliases: DO_GAUGE
Lone keyword: T
Usage: DISTRIBUTED_ORIGIN T

Description: Use the distributed origin (DO) gauge? [Edit on GitHub]

LIST_OF_ATOMS

Type: integer[ ]
Repeatable: yes
Usage: LIST_OF_ATOMS {integer} {integer} .. {integer}

Description: Specifies a list of atoms. [Edit on GitHub]

MAGNETIC_ORIGIN

Type: enum
Default: ZERO

Description: Gauge origin of the magnetic dipole operator. [Edit on GitHub]

Valid values:

  • COM Use Center of Mass

  • COAC Use Center of Atomic Charges

  • USER_DEFINED Use User-defined Point

  • ZERO Use Origin of Coordinate System

MAGNETIC_ORIGIN_REFERENCE

Type: real[3]
Default: [bohr]
Usage: MAGNETIC_ORIGIN_REFERENCE x y z

Description: User-defined reference point of the magnetic dipole operator. [Edit on GitHub]

ORBITAL_CENTER

Type: enum
Default: WANNIER
Usage: ORBITAL_CENTER WANNIER

Description: The orbital center. [Edit on GitHub]

Valid values:

  • WANNIER Use the Wannier centers.

  • COMMON Use a common center (works only for an isolate molecule).

  • ATOM Use the atoms as center.

  • BOX Boxing.

ORIGIN_DEPENDENT_MFP

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

Description: Use the origin dependent MFP operator. [Edit on GitHub]

SPATIAL_ORIGIN

Type: enum
Default: ZERO

Description: Gauge origin of the velocity gauge factor/spatial origin. [Edit on GitHub]

Valid values:

  • COM Use Center of Mass

  • COAC Use Center of Atomic Charges

  • USER_DEFINED Use User-defined Point

  • ZERO Use Origin of Coordinate System

SPATIAL_ORIGIN_REFERENCE

Type: real[3]
Default: [bohr]
Usage: SPATIAL_ORIGIN_REFERENCE x y z

Description: User-defined reference point of the velocity gauge factor/spatial origin. [Edit on GitHub]