PENALTY

Add penalty terms to the energy functional. [Edit on GitHub]

Keywords

• COMPACTIFICATION_FILTER_START

• DETERMINANT_TOLERANCE

• FINAL_DETERMINANT

• OPERATOR

• PENALTY_STRENGTH

• PENALTY_STRENGTH_DECREASE_FACTOR

• VIRTUAL_NLMOS

Keyword descriptions

COMPACTIFICATION_FILTER_START

Type: real
Default: -1.00000000E+000
Usage: COMPACTIFICATION_FILTER_START 1.e-6

Description: Set orbital coefficients with absolute value smaller than this value to zero. [Edit on GitHub]

DETERMINANT_TOLERANCE

Type: real
Default: 1.00000000E-003
Usage: DETERMINANT_TOLERANCE 1.0E-4

Description: Stop the optimization of the penalty strength if the determinant of the overlap changes less than this tolerance threshold. [Edit on GitHub]

FINAL_DETERMINANT

Type: real
Default: 1.00000000E-001
Usage: FINAL_DETERMINANT 0.1

Description: The final determinant that obtained after optimization. [Edit on GitHub]

OPERATOR

Type: enum
Default: BERRY
Usage: OPERATOR PIPEK

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

Valid values:

• BERRY

• PIPEK

PENALTY_STRENGTH

Type: real
Default: 1.10000000E+000
Usage: PENALTY_STRENGTH 1.1

Description: Strength of the orthogonalization penalty [Edit on GitHub]

PENALTY_STRENGTH_DECREASE_FACTOR

Type: real
Default: 1.10000000E+000
Usage: PENALTY_STRENGTH_DECREASE_FACTOR 1.1

Description: Factor that decreases the strength of the orthogonalization penalty. [Edit on GitHub]

VIRTUAL_NLMOS

Type: logical
Default: F
Usage: VIRTUAL_NLMOS .TRUE.

Description: Localize virtual oribtals [Edit on GitHub]