# 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]