Section CURRENT

• The induced current density is calculated by DFPT.

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

• This section cannot be repeated.

• This section cites the following references: [Sebastiani2001] [Weber2009]

• Subsections

  • INTERPOLATOR
  • PRINT

• Keywords

  • SECTION_PARAMETERS
  • CHI_PBC
  • COMMON_CENTER
  • FORCE_NO_FULL
  • GAUGE
  • GAUGE_ATOM_RADIUS
  • NBOX
  • ORBITAL_CENTER
  • RESTART_CURRENT
  • SELECTED_STATES_ATOM_RADIUS
  • SELECTED_STATES_ON_ATOM_LIST
  • USE_OLD_GAUGE_ATOM

• Keyword descriptions

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

  CHI_PBC
  	CHI_PBC {Logical}
  	Calculate the succeptibility correction to the shift with PBC
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  COMMON_CENTER
  	COMMON_CENTER {Real} {Real} {Real}
  	The common center
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 0.00000000E+000 0.00000000E+000 0.00000000E+000
  	Default unit: [angstrom]

  FORCE_NO_FULL
  	FORCE_NO_FULL {Logical}
  	Avoid the calculation of the state dependent perturbation term, even if the orbital centers are set at Wannier centers or at Atom centers
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  GAUGE
  	GAUGE {Keyword}
  	The gauge used to compute the induced current within GAPW.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: R_AND_STEP_FUNCTION
  	List of valid keywords: ATOM Atoms. R Position gauge (doesnt work well). R_AND_STEP_FUNCTION Position and step function for the soft and the local parts, respectively.

  GAUGE_ATOM_RADIUS
  	GAUGE_ATOM_RADIUS {Real}
  	Build the gauge=atom using only the atoms within this radius.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.00000000E+000
  	Default unit: [angstrom]

  NBOX
  	NBOX {Integer} {Integer} {Integer}
  	How many boxes along each directions
  	This keyword cannot be repeated and it expects precisely 3 integers.
  	Default values: 4 4 4

  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.

  RESTART_CURRENT
  	RESTART_CURRENT {Logical}
  	Restart the induced current density calculation from a previous run (not working yet).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SELECTED_STATES_ATOM_RADIUS
  	SELECTED_STATES_ATOM_RADIUS {Real}
  	Select all the states included in the given radius around each atoms in SELECTED_STATES_ON_ATOM_LIST.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.00000000E+000
  	Default unit: [angstrom]

  SELECTED_STATES_ON_ATOM_LIST
  	SELECTED_STATES_ON_ATOM_LIST {Integer} ... or a range {Integer}..{Integer}
  	Indexes of the atoms for selecting the states to be used for the response calculations.
  	This keyword can be repeated and it expects a list of integers.

  USE_OLD_GAUGE_ATOM
  	USE_OLD_GAUGE_ATOM {Logical}
  	Use the old way to compute the gauge.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.