Section LOCALIZE

• Use one of the available methods to define the localization and possibly to optimize it to a minimum or a maximum.

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

• This section cannot be repeated and can be optional.

• Subsections

  • PROGRAM_RUN_INFO

• Keywords

  • SECTION_PARAMETERS
  • CRAZY_SCALE
  • CRAZY_USE_DIAG
  • ENERGY_RANGE
  • EPS_LOCALIZATION
  • EPS_OCCUPATION
  • JACOBI_FALLBACK
  • LIST
  • LIST_UNOCCUPIED
  • LOCHOMO_RESTART_FILE_NAME
  • LOCLUMO_RESTART_FILE_NAME
  • MAX_CRAZY_ANGLE
  • MAX_ITER
  • METHOD
  • MIN_OR_MAX
  • OPERATOR
  • OUT_ITER_EACH
  • RESTART
  • STATES
  • USE_HISTORY

• Keyword descriptions

  SECTION_PARAMETERS
  	&LOCALIZE T
  	controls the activation of the MOS localization procedure
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  CRAZY_SCALE
  	CRAZY_SCALE 0.9
  	scale angles
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  CRAZY_USE_DIAG
  	CRAZY_USE_DIAG
  	Use diagonalization (slow) or pade based calculation of matrix exponentials.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ENERGY_RANGE
  	ENERGY_RANGE LOWER_BOUND {REAL}, HIGHER_BOUND {REAL}
  	Select the orbitals to be localized within the given energy range.This type of selection cannot be added on top of the selection through a LIST. It reads to reals that are lower and higher boundaries of the energy range.
  	This optional keyword cannot be repeated and it expects precisely 2 reals.
  	Default values: 0.00000000E+00 0.00000000E+00
  	Default unit: [eV]

  EPS_LOCALIZATION
  	EPS_LOCALIZATION 1.0E-2
  	Tolerance used in the convergence criterium of the localization methods.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-04

  EPS_OCCUPATION
  	EPS_OCCUPATION 1.E-5
  	Tolerance in the occupation number to select only fully occupied orbitals for the rotation
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-08

  JACOBI_FALLBACK
  	JACOBI_FALLBACK
  	Use Jacobi method in case no convergence was achieved by using the crazy rotations method.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  LIST
  	LIST 1 2
  	Indexes of the occupied wfn to be localizedThis keyword can be repeated several times(useful if you have to specify many indexes).
  	This optional keyword can be repeated and it expects a list of integers.

  LIST_UNOCCUPIED
  	LIST 1 2
  	Indexes of the unoccupied states to be localized, up to now only valid in combination with GPW. This keyword has to be present if unoccupied states should be localized. This keyword can be repeated several times(useful if you have to specify many indexes).
  	This optional keyword can be repeated and it expects a list of integers.

  LOCHOMO_RESTART_FILE_NAME
  	LOCHOMO_RESTART_FILE_NAME <FILENAME>
  	File name where to read the MOS fromwhich to restart the localization procedure for occupied states
  	This optional keyword cannot be repeated and it expects precisely one string.

  LOCLUMO_RESTART_FILE_NAME
  	LOCLUMO_RESTART_FILE_NAME <FILENAME>
  	File name where to read the MOS fromwhich to restart the localization procedure for unoccupied states
  	This optional keyword cannot be repeated and it expects precisely one string.

  MAX_CRAZY_ANGLE
  	MAX_CRAZY_ANGLE 0.1
  	Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E-01
  	Default unit: [rad]

  MAX_ITER
  	MAX_ITER 2000
  	Maximum number of iterations used for localization methods
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10000

  METHOD
  	METHOD (JACOBI|CRAZY|DIRECT|L1SD|NONE)
  	Method of optimization if any
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: JACOBI
  	List of valid keywords: CRAZY A new fast method is applied, might be slightly less robust than jacobi, but usually much faster DIRECT Using a direct minimisation approach JACOBI Using 2 x 2 rotations of the orbitals, slow but robust L1SD Steepest descent minimization of an approximate l1 norm NONE No localization is applied

  MIN_OR_MAX
  	MIN_OR_MAX (SPREADMIN|SPREADMAX)
  	Requires the maximization of the spread of the wfn
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SPREADMIN
  	List of valid keywords: SPREADMAX SPREADMIN

  OPERATOR
  	OPERATOR (BERRY|BOYS|PIPEK)
  	Type of opertator which defines the spread functional
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: BERRY
  	List of valid keywords: BERRY BOYS PIPEK

  OUT_ITER_EACH
  	OUT_ITER_EACH 100
  	Every how many iterations of the localization algorithm(Jacobi) the tolerance value is printed out
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 100

  RESTART
  	RESTART
  	Restart the localization from a set of orbitals read from a localization restart file.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  STATES
  	STATES (HOMO|LUMO|ALL)
  	Which states to localize, LUMO up to now only available in GPW
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: OCCUPIED
  	List of valid keywords: ALL OCCUPIED UNOCCUPIED

  USE_HISTORY
  	USE_HISTORY
  	Generate an improved initial guess based on a history of results, which is useful during MD.Will only work if the number of states to be localized remains constant.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.