Class Scine::Utils::AdditiveElectronicContribution

class AdditiveElectronicContribution

This class represents an additive electronic contribution.

On one sides it stores the matrix with the matrix elements, on the other side it is an interface for the addDerivatives<Utils::derivativeType O> methods in the derived classes.

Public Functions

virtual ~AdditiveElectronicContribution()

Virtual destructor.

virtual bool isDensityDependent() const = 0

Function to identify the density dependence of the electronic contribution.

virtual bool isValid() const

Function to check if a contribution is already present.

Does not check for correctness.

virtual bool hasMatrixContribution() const

Function to check if a contribution in form of matrix is present.

void invalidate()

Invalidates the contribution, which has to be set again.

void setElectronicContribution(const SpinAdaptedMatrix &contribution)

Setter function.

Parameters

• contribution: The matrix containing the electronic contributions.

const SpinAdaptedMatrix &getElectronicContribution() const

Getter for the electronic contributions.

virtual double getElectronicEnergyContribution() const = 0

Returns the energy contribution.

It needs the density matrix for the contraction of the matrix elements.

virtual void calculate(const DensityMatrix &densityMatrix, derivOrder order) = 0

Calculates the energy contribution.

For example, calculates the dipole-field interaction energy.

virtual void addDerivatives(AutomaticDifferentiation::DerivativeContainerType<derivativeType::first> &derivativeContainer) const = 0

Functions to calculate the first derivatives of the electronic contribution.

Parameters

• derivativeContainer: A container for the derivatives up to the first order.

virtual void addDerivatives(AutomaticDifferentiation::DerivativeContainerType<derivativeType::second_atomic> &derivativeContainer) const = 0

Functions to calculate the atomic second derivatives of the electronic contribution.

Parameters

• derivativeContainer: A container for the atomic derivatives up to the second order.

virtual void addDerivatives(AutomaticDifferentiation::DerivativeContainerType<derivativeType::second_full> &derivativeContainer) const = 0

Functions to calculate the second derivatives of the electronic contribution.

Parameters

• derivativeContainer: A container for the derivatives up to the second order.