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