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
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Usage: &LOCALIZE TDescription: controls the activation of the MOS localization procedure
- CG_PO
Type: logical
Default: T
Lone keyword: T
Usage: CG_PODescription: Use conjugate gradient in conjunction with METHOD GAPO. If FALSE, steepest descent is used instead.
- CPO_GUESS
Type: enum
Default: ATOMIC
Usage: CPO_GUESS (ATOMIC|RESTART|RANDOM)Description: Initial guess for coefficients if METHOD GAPO is used
Valid values:
ATOMICRESTARTRANDOM
- 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
Valid values:
WANALL
- CRAZY_SCALE
Type: real
Default: 1.00000000E+000
Usage: CRAZY_SCALE 0.9Description: scale angles
- CRAZY_USE_DIAG
Type: logical
Default: F
Lone keyword: T
Usage: CRAZY_USE_DIAGDescription: Use diagonalization (slow) or pade based calculation of matrix exponentials.
- EACH
Type: integer
Default: 1Description: localize each n steps
- 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.
- EPS_LOCALIZATION
Type: real
Default: 1.00000000E-004
Usage: EPS_LOCALIZATION 1.0E-2Description: Tolerance used in the convergence criterion of the localization methods.
- EPS_OCCUPATION
Type: real
Default: 1.00000000E-008
Usage: EPS_OCCUPATION 1.E-5Description: Tolerance in the occupation number to select only fully occupied orbitals for the rotation
- JACOBI_FALLBACK
Type: logical
Default: T
Lone keyword: T
Usage: JACOBI_FALLBACKDescription: Use Jacobi method in case no convergence was achieved by using the crazy rotations method.
- JACOBI_REFINEMENT
Type: logical
Default: F
Lone keyword: T
Usage: JACOBI_REFINEMENTDescription: Use Jacobi method to refine the localisation obtained by SCDM
- LIST
Type: integer[ ]
Repeatable: yes
Usage: LIST 1 2Description: Indexes of the occupied wfn to be localized This keyword can be repeated several times (useful if you have to specify many indexes).
- LIST_UNOCCUPIED
Type: integer[ ]
Repeatable: yes
Usage: LIST_UNOCCUPIED 1 2Description: 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).
- LOCHOMO_RESTART_FILE_NAME
Type: string
Usage: LOCHOMO_RESTART_FILE_NAMEDescription: File name where to read the MOS from which to restart the localization procedure for occupied states
- LOCLUMO_RESTART_FILE_NAME
Type: string
Usage: LOCLUMO_RESTART_FILE_NAMEDescription: File name where to read the MOS from which to restart the localization procedure for unoccupied states
- LOCMIXD_RESTART_FILE_NAME
Type: string
Usage: LOCMIXD_RESTART_FILE_NAMEDescription: File name where to read the MOS from which to restart the localization procedure for MIXED states
- MAX_CRAZY_ANGLE
Type: real
Default: 2.00000000E-001 [rad]
Usage: MAX_CRAZY_ANGLE 0.1Description: Largest allowed angle for the crazy rotations algorithm (smaller is slower but more stable).
- MAX_ITER
Type: integer
Default: 10000
Usage: MAX_ITER 2000Description: Maximum number of iterations used for localization methods
- METHOD
Type: enum
Default: JACOBI
Usage: METHOD (JACOBI|CRAZY|DIRECT|GAPO|L1SD|SCDM|CS|NONE)Description: Method of optimization if any
Valid values:
NONENo localization is appliedJACOBIUsing 2 x 2 rotations of the orbitals, slow but robustCRAZYA new fast method is applied, might be slightly less robust than jacobi, but usually much fasterGAPOGradient ascent for partially occupied wannier functionsL1SDSteepest descent minimization of an approximate l1 normDIRECTUsing a direct minimisation approachaSCDMUse QR factorizationCSUsing 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
Valid values:
SPREADMINSPREADMAX
- NEXTRA
Type: integer
Default: 0
Usage: NEXTRA 5Description: 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.
- OPERATOR
Type: enum
Default: BERRY
Usage: OPERATOR (BERRY|BOYS|PIPEK)Description: Type of opertator which defines the spread functional
Valid values:
BERRYBOYSPIPEK
- OUT_ITER_EACH
Type: integer
Default: 100
Usage: OUT_ITER_EACH 100Description: Every how many iterations of the localization algorithm (Jacobi) the tolerance value is printed out
- RESTART
Type: logical
Default: F
Lone keyword: T
Usage: RESTARTDescription: Restart the localization from a set of orbitals read from a localization restart file.
- STATES
Type: enum
Default: OCCUPIED
Usage: STATES (HOMO|LUMO|MIXED|ALL)Description: Which states to localize, LUMO up to now only available in GPW
Valid values:
OCCUPIEDUNOCCUPIEDMIXEDALL
- USE_HISTORY
Type: logical
Default: F
Lone keyword: T
Usage: USE_HISTORYDescription: 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.