File Overlap.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

namespace Sparrow

namespace dftb

class Overlap : public OverlapCalculator

Public Functions

Overlap(ZeroOrderMatricesCalculator &matricesCalculator)

void calculateOverlap(Utils::derivOrder highestRequiredOrder)

const Utils::MatrixWithDerivatives &getOverlap() const

void reset()

Private Members

ZeroOrderMatricesCalculator &matricesCalculator_