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
  • 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+00 0.00000000E+00 0.00000000E+00
  	Default unit: [angstrom]

  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+00
  	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 arround each atoms in SELECTED_STATES_ON_ATOM_LIST.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 4.00000000E+00
  	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.