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: real = -1.00000000E+000

Usage: COMPACTIFICATION_FILTER_START 1.e-6

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

DETERMINANT_TOLERANCE: real = 1.00000000E-003

Usage: DETERMINANT_TOLERANCE 1.0E-4

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

FINAL_DETERMINANT: real = 1.00000000E-001

Usage: FINAL_DETERMINANT 0.1

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

OPERATOR: enum = BERRY

Usage: OPERATOR PIPEK

Valid values:

• BERRY

• PIPEK

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

PENALTY_STRENGTH: real = 1.10000000E+000

Usage: PENALTY_STRENGTH 1.1

Strength of the orthogonalization penalty [Edit on GitHub]

PENALTY_STRENGTH_DECREASE_FACTOR: real = 1.10000000E+000

Usage: PENALTY_STRENGTH_DECREASE_FACTOR 1.1

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

VIRTUAL_NLMOS: logical = F

Usage: VIRTUAL_NLMOS .TRUE.

Localize virtual oribtals [Edit on GitHub]