VCD

Carry out a VCD calculation. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &VCD T

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

DISTRIBUTED_ORIGIN: logical = F

Aliases: DO_GAUGE

Lone keyword: T

Usage: DISTRIBUTED_ORIGIN T

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

LIST_OF_ATOMS: integer

Keyword can be repeated.

Usage: LIST {integer} {integer} .. {integer}

Specifies a list of atoms. [Edit on GitHub]

MAGNETIC_ORIGIN: enum = ZERO

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

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

MAGNETIC_ORIGIN_REFERENCE: real[3] = [bohr]

Usage: REFERENCE_POINT x y z

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

ORBITAL_CENTER: enum = WANNIER

Usage: ORBITAL_CENTER WANNIER

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.

The orbital center. [Edit on GitHub]

ORIGIN_DEPENDENT_MFP: logical = F

Lone keyword: T

Usage: ORIGIN_DEPENDENT_MFP T

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

SPATIAL_ORIGIN: enum = ZERO

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

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

SPATIAL_ORIGIN_REFERENCE: real[3] = [bohr]

Usage: REFERENCE_POINT x y z

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