Section DCDR

• Compute analytical gradients the dipole moments.

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / LINRES / DCDR

• This section cannot be repeated.

• Subsections

  • INTERPOLATOR
  • PRINT

• Keywords

  • SECTION_PARAMETERS
  • DISTRIBUTED_ORIGIN
  • LIST_OF_ATOMS
  • ORBITAL_CENTER
  • REFERENCE
  • REFERENCE_POINT

• Keyword descriptions

  SECTION_PARAMETERS
  	&DCDR {Logical}
  	controls the activation of the APT calculation
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DISTRIBUTED_ORIGIN
  	DISTRIBUTED_ORIGIN {Logical}
  	Use the distributed origin (DO) gauge?
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: DO_GAUGE

  LIST_OF_ATOMS
  	LIST_OF_ATOMS {Integer} ... or a range {Integer}..{Integer}
  	Specifies a list of atoms.
  	This keyword can be repeated and it expects a list of integers.

  ORBITAL_CENTER
  	ORBITAL_CENTER {Keyword}
  	The orbital center.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: WANNIER
  	List of valid keywords: ATOM Use the atoms as center. BOX Boxing. COMMON Use a common center (works only for an isolate molecule). WANNIER Use the Wannier centers.

  REFERENCE
  	REFERENCE {Keyword}
  	Gauge origin of the velocity gauge factor.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ZERO
  	List of valid keywords: COAC Use Center of Atomic Charges COM Use Center of Mass USER_DEFINED Use User-defined Point ZERO Use Origin of Coordinate System

  REFERENCE_POINT
  	REFERENCE_POINT {Real} {Real} {Real}
  	User-defined reference point of the velocity gauge factor.
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default unit: [bohr]