DCDR

Compute analytical gradients the dipole moments. [Edit on GitHub]

Subsections

• INTERPOLATOR
• PRINT

Keywords

• SECTION_PARAMETERS

• DISTRIBUTED_ORIGIN

• LIST_OF_ATOMS

• ORBITAL_CENTER

• REFERENCE

• REFERENCE_POINT

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &DCDR T

controls the activation of the APT 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]

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]

REFERENCE: 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. [Edit on GitHub]

REFERENCE_POINT: real[3] = [bohr]

Usage: REFERENCE_POINT x y z

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