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

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DISTRIBUTED_ORIGIN

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

Description: Use the distributed origin (DO) gauge?

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LIST_OF_ATOMS

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

Description: Specifies a list of atoms.

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MAGNETIC_ORIGIN

Type: enum
Default: ZERO

Description: Gauge origin of the magnetic dipole operator.

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

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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.

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ORBITAL_CENTER

Type: enum
Default: WANNIER
Usage: ORBITAL_CENTER WANNIER

Description: The orbital center.

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.

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ORIGIN_DEPENDENT_MFP

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

Description: Use the origin dependent MFP operator.

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SPATIAL_ORIGIN

Type: enum
Default: ZERO

Description: Gauge origin of the velocity gauge factor/spatial origin.

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

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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.

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