Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::nddo::OverlapMatrix Class Reference

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. More...

#include <OverlapMatrix.h>

Inheritance diagram for Scine::Sparrow::nddo::OverlapMatrix:
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Collaboration diagram for Scine::Sparrow::nddo::OverlapMatrix:
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Public Member Functions

 OverlapMatrix (const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const Utils::AtomsOrbitalsIndexes &aoIndexes, const ElementParameters &elementParameters)
 Constructor.
 
void calculateOverlap (Utils::DerivativeOrder highestRequiredOrder) override
 Function calculating the overlap between the AO basis functions up to the desired derivative order.
 
const
Utils::MatrixWithDerivatives & 		getOverlap () const override
 Getter for the overlap matrix with its derivatives.
 
void reset () override
 (Re)-initializes the overlap matrix with its derivatives.
 

Detailed Description

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.

The documentation for this class was generated from the following files: