Section VCD

• Carry out a VCD calculation.

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

• This section cannot be repeated.

• Subsections

  • INTERPOLATOR
  • PRINT

• Keywords

  • SECTION_PARAMETERS
  • DISTRIBUTED_ORIGIN
  • LIST_OF_ATOMS
  • MAGNETIC_ORIGIN
  • MAGNETIC_ORIGIN_REFERENCE
  • ORBITAL_CENTER
  • ORIGIN_DEPENDENT_MFP
  • SPATIAL_ORIGIN
  • SPATIAL_ORIGIN_REFERENCE

• Keyword descriptions

  SECTION_PARAMETERS
  	&VCD {Logical}
  	controls the activation of the APT/AAT 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.

  MAGNETIC_ORIGIN
  	MAGNETIC_ORIGIN {Keyword}
  	Gauge origin of the magnetic dipole operator.
  	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

  MAGNETIC_ORIGIN_REFERENCE
  	MAGNETIC_ORIGIN_REFERENCE {Real} {Real} {Real}
  	User-defined reference point of the magnetic dipole operator.
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default unit: [bohr]

  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.

  ORIGIN_DEPENDENT_MFP
  	ORIGIN_DEPENDENT_MFP {Logical}
  	Use the origin dependent MFP operator.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SPATIAL_ORIGIN
  	SPATIAL_ORIGIN {Keyword}
  	Gauge origin of the velocity gauge factor/spatial origin.
  	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

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