DCDR

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

Subsections

• INTERPOLATOR
• PRINT

Keywords

• SECTION_PARAMETERS

• APT_FD

• APT_FD_DE

• APT_FD_METHOD

• DISTRIBUTED_ORIGIN

• LIST_OF_ATOMS

• ORBITAL_CENTER

• REFERENCE

• REFERENCE_POINT

• Z_MATRIX_METHOD

Keyword descriptions

SECTION_PARAMETERS

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

Description: Controls the activation of the APT calculation. Analytical derivatives are not available for functionals that depend on the kinetic energy density; use APT_FD for these functionals. [Edit on GitHub]

APT_FD

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

Description: Use numerical differentiation to compute the APT, switches off the calculation of dcdr analytical derivatives. Requires RUN_TYPE = ENERGY_FORCE or MD. [Edit on GitHub]

APT_FD_DE

Type: real
Default: 3.00000000E-004
Usage: APT_FD_DE 1.0E-4

Description: Electric field strength (atomic units) to use for finite differences [Edit on GitHub]

APT_FD_METHOD

Type: enum
Default: 2PNT
Usage: APT_FD_METHOD FD

Description: Numerical differentiation method [Edit on GitHub]

Valid values:

• 2PNT Symmetric two-point differences.

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]

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.

REFERENCE

Type: enum
Default: ZERO

Description: Gauge origin of the velocity gauge factor. [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

REFERENCE_POINT

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

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

Z_MATRIX_METHOD

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

Description: Use Z_matrix method to solve the response equation [Edit on GitHub]