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Section LOCALIZE

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%LINRES%LOCALIZE.

Use one of the available methods to define the localization and possibly to optimize it to a minimum or a maximum. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&LOCALIZE T
controls the activation of the MOS localization procedure
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
MAX_ITER
MAX_ITER 2000
Maximum number of iterations used for localization methods
This optional keyword expects an integer. Default value: 10000
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 expects an integer. Default value: 100
EPS_LOCALIZATION
EPS_LOCALIZATION 1.0E-2
Tolerance used in the convergence criterium of the localization methods.
This optional keyword expects a real. Default value: 1.0000000000000000E-04
MIN_OR_MAX
MIN_OR_MAX (SPREADMIN|SPREADMAX)
Requires the maximization of the spread of the wfn
This optional keyword expects a keyword. Default value: SPREADMIN
valid keywords: SPREADMIN, SPREADMAX
METHOD
METHOD (JACOBI|CRAZY|DIRECT|L1SD|NONE)
Method of optimization if any
This optional keyword expects a keyword. Default value: JACOBI
valid keywords:
  • 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
  • L1SD: Steepest descent minimization of an approximate l1 norm
  • DIRECT: Using a direct minimisation approach
JACOBI_FALLBACK
JACOBI_FALLBACK
Use Jacobi method in case no convergence was achieved by using the crazy rotations method.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
OPERATOR
OPERATOR (BERRY|BOYS|PIPEK)
Type of opertator which defines the spread functional
This optional keyword expects a keyword. Default value: BERRY
valid keywords: BERRY, BOYS, PIPEK
LIST
LIST 1 2
Indexes of the wfn to be localizedThis keyword can be repeated several times(useful if you have to specify many indexes).
This optional keyword expects a list of integers, and may repeat


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