LOCALIZE

Use one of the available methods to define the localization and possibly to optimize it to a minimum or a maximum. [Edit on GitHub]

Subsections

• PRINT

Keywords

• SECTION_PARAMETERS

• CG_PO

• CPO_GUESS

• CPO_GUESS_SPACE

• CRAZY_SCALE

• CRAZY_USE_DIAG

• EACH

• ENERGY_RANGE

• EPS_LOCALIZATION

• EPS_OCCUPATION

• JACOBI_FALLBACK

• JACOBI_REFINEMENT

• LIST

• LIST_UNOCCUPIED

• LOCHOMO_RESTART_FILE_NAME

• LOCLUMO_RESTART_FILE_NAME

• LOCMIXD_RESTART_FILE_NAME

• MAX_CRAZY_ANGLE

• MAX_ITER

• METHOD

• MIN_OR_MAX

• NEXTRA

• OPERATOR

• OUT_ITER_EACH

• RESTART

• STATES

• USE_HISTORY

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &LOCALIZE T

Description: controls the activation of the MOS localization procedure [Edit on GitHub]

CG_PO

Type: logical
Default: T
Lone keyword: T
Usage: CG_PO

Description: Use conjugate gradient in conjunction with METHOD GAPO. If FALSE, steepest descent is used instead. [Edit on GitHub]

CPO_GUESS

Type: enum
Default: ATOMIC
Usage: CPO_GUESS (ATOMIC|RESTART|RANDOM)

Description: Initial guess for coefficients if METHOD GAPO is used [Edit on GitHub]

Valid values:

• ATOMIC

• RESTART

• RANDOM

CPO_GUESS_SPACE

Type: enum
Default: WAN
Usage: CPO_GUESS_SPACE (WAN|ALL)

Description: Orbital space from which initial guess for coefficients is determined if METHOD GAPO and CPO_GUESS ATOMIC are employed [Edit on GitHub]

Valid values:

• WAN

• ALL

CRAZY_SCALE

Type: real
Default: 1.00000000E+000
Usage: CRAZY_SCALE 0.9

Description: scale angles [Edit on GitHub]

CRAZY_USE_DIAG

Type: logical
Default: F
Lone keyword: T
Usage: CRAZY_USE_DIAG

Description: Use diagonalization (slow) or pade based calculation of matrix exponentials. [Edit on GitHub]

EACH

Type: integer
Default: 1

Description: localize each n steps [Edit on GitHub]

ENERGY_RANGE

Type: real[2]
Default: 0.00000000E+000 0.00000000E+000 [eV]
Usage: ENERGY_RANGE lower_bound {real}, higher_bound {real}

Description: 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. [Edit on GitHub]

EPS_LOCALIZATION

Type: real
Default: 1.00000000E-004
Usage: EPS_LOCALIZATION 1.0E-2

Description: Tolerance used in the convergence criterion of the localization methods. [Edit on GitHub]

EPS_OCCUPATION

Type: real
Default: 1.00000000E-008
Usage: EPS_OCCUPATION 1.E-5

Description: Tolerance in the occupation number to select only fully occupied orbitals for the rotation [Edit on GitHub]

JACOBI_FALLBACK

Type: logical
Default: T
Lone keyword: T
Usage: JACOBI_FALLBACK

Description: Use Jacobi method in case no convergence was achieved by using the crazy rotations method. [Edit on GitHub]

JACOBI_REFINEMENT

Type: logical
Default: F
Lone keyword: T
Usage: JACOBI_REFINEMENT

Description: Use Jacobi method to refine the localisation obtained by SCDM [Edit on GitHub]

LIST

Type: integer[ ]
Repeatable: yes
Usage: LIST 1 2

Description: Indexes of the occupied wfn to be localized This keyword can be repeated several times (useful if you have to specify many indexes). [Edit on GitHub]

LIST_UNOCCUPIED

Type: integer[ ]
Repeatable: yes
Usage: LIST_UNOCCUPIED 1 2

Description: 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). [Edit on GitHub]

LOCHOMO_RESTART_FILE_NAME

Type: string
Usage: LOCHOMO_RESTART_FILE_NAME

Description: File name where to read the MOS from which to restart the localization procedure for occupied states [Edit on GitHub]

LOCLUMO_RESTART_FILE_NAME

Type: string
Usage: LOCLUMO_RESTART_FILE_NAME

Description: File name where to read the MOS from which to restart the localization procedure for unoccupied states [Edit on GitHub]

LOCMIXD_RESTART_FILE_NAME

Type: string
Usage: LOCMIXD_RESTART_FILE_NAME

Description: File name where to read the MOS from which to restart the localization procedure for MIXED states [Edit on GitHub]

MAX_CRAZY_ANGLE

Type: real
Default: 2.00000000E-001 [rad]
Usage: MAX_CRAZY_ANGLE 0.1

Description: Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable). [Edit on GitHub]

MAX_ITER

Type: integer
Default: 10000
Usage: MAX_ITER 2000

Description: Maximum number of iterations used for localization methods [Edit on GitHub]

METHOD

Type: enum
Default: JACOBI
Usage: METHOD (JACOBI|CRAZY|DIRECT|GAPO|L1SD|SCDM|CS|NONE)

Description: Method of optimization if any [Edit on GitHub]

Valid values:

• NONE No localization is applied

• JACOBI Using 2 x 2 rotations of the orbitals, slow but robust

• CRAZY A new fast method is applied, might be slightly less robust than jacobi, but usually much faster

• GAPO Gradient ascent for partially occupied wannier functions

• L1SD Steepest descent minimization of an approximate l1 norm

• DIRECT Using a direct minimisation approacha

• SCDM Use QR factorization

• CS Using the Cardoso-Souloumiac algorithm for complex matrices

MIN_OR_MAX

Type: enum
Default: SPREADMIN
Usage: MIN_OR_MAX (SPREADMIN|SPREADMAX)

Description: Requires the maximization of the spread of the wfn [Edit on GitHub]

Valid values:

• SPREADMIN

• SPREADMAX

NEXTRA

Type: integer
Default: 0
Usage: NEXTRA 5

Description: Number of orbitals above fully occupied MOs to be localized, up to now only valid in combination with GPW. This keyword has to be present for STATES MIXED option. Otherwise, only the fully occupied MOs are localized. [Edit on GitHub]

OPERATOR

Type: enum
Default: BERRY
Usage: OPERATOR (BERRY|BOYS|PIPEK)

Description: Type of opertator which defines the spread functional [Edit on GitHub]

Valid values:

• BERRY

• BOYS

• PIPEK

OUT_ITER_EACH

Type: integer
Default: 100
Usage: OUT_ITER_EACH 100

Description: Every how many iterations of the localization algorithm (Jacobi) the tolerance value is printed out [Edit on GitHub]

RESTART

Type: logical
Default: F
Lone keyword: T
Usage: RESTART

Description: Restart the localization from a set of orbitals read from a localization restart file. [Edit on GitHub]

STATES

Type: enum
Default: OCCUPIED
Usage: STATES (HOMO|LUMO|MIXED|ALL)

Description: Which states to localize, LUMO up to now only available in GPW [Edit on GitHub]

Valid values:

• OCCUPIED

• UNOCCUPIED

• MIXED

• ALL

USE_HISTORY

Type: logical
Default: F
Lone keyword: T
Usage: USE_HISTORY

Description: 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. [Edit on GitHub]