index | modules | gitlab | page source

# Mixing Calculators

The most general class when all of the calculators has their own weight and returns with the linear combination of calculated values. It can be used when there are different calculators eg. for the different chemical environment or during delta leaning.

class `ase.calculators.mixing.``LinearCombinationCalculator`(calcs, weights, atoms=None)

  LinearCombinationCalculator for weighted summation of multiple calculators.

  Implementation of sum of calculators.

  calcs: list
    List of an arbitrary number of `ase.calculators` objects.
  weights: list of float
    Weights for each calculator in the list.
  atoms: Atoms object
    Optional `Atoms` object to which the calculator will be attached.

There are two special variant of LinearCombinationCalculator which are available for specific tasks:

class `ase.calculators.mixing.``SumCalculator`(calcs, atoms=None)

  SumCalculator for combining multiple calculators.

  This calculator can be used when there are different calculators for the different chemical environment or for example during delta leaning. It works with a list of arbitrary calculators and evaluates them in sequence when it is required. The supported properties are the intersection of the implemented properties in each calculator.

  Implementation of sum of calculators.

  calcs: list
    List of an arbitrary number of `ase.calculators` objects.
  atoms: Atoms object
    Optional `Atoms` object to which the calculator will be attached.

class `ase.calculators.mixing.``AverageCalculator`(calcs, atoms=None)

  AverageCalculator for equal summation of multiple calculators (for thermodynamic purposes)..

  Implementation of average of calculators.

  calcs: list
    List of an arbitrary number of `ase.calculators` objects.
  atoms: Atoms object
    Optional `Atoms` object to which the calculator will be attached.

Documentation v: 3.19.0

Versions
  3.20.0b1 (development)
  3.19.0 (latest stable)