DCDR

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

Subsections

Keywords

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.

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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.

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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

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APT_FD_METHOD

Type: enum
Default: 2PNT
Usage: APT_FD_METHOD FD

Description: Numerical differentiation method

Valid values:

  • 2PNT Symmetric two-point differences.

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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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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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REFERENCE

Type: enum
Default: ZERO

Description: Gauge origin of the velocity gauge factor.

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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REFERENCE_POINT

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

Description: User-defined reference point of the velocity gauge factor.

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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

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