Class Scine::Sparrow::nddo::OverlapMatrix

class OverlapMatrix : public OverlapCalculator

This class computes the whole overlap matrix and returns it in lower diagonal form.

The basis function overlap, as well as its first and second order derivatives with respect to the nuclear cartesian coordinates is calculated. It inherits from OverlapCalculator in order to make this class compatible with its polymorphic useage.

Public Functions

OverlapMatrix(const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const Utils::AtomsOrbitalsIndexes &aoIndexes, const ElementParameters &elementParameters)

Constructor.

void calculateOverlap(Utils::derivOrder highestRequiredOrder)

Function calculating the overlap between the AO basis functions up to the desired derivative order.

const Utils::MatrixWithDerivatives &getOverlap() const

Getter for the overlap matrix with its derivatives.

void reset()

(Re)-initializes the overlap matrix with its derivatives.