File NDDODensityGuess.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 nddo

class NDDODensityGuess : public DensityMatrixGuessCalculator

#include <NDDODensityGuess.h>

Implementation of DensityMatrixGuessCalculator for the NDDO methods.

Public Functions

NDDODensityGuess(const Utils::ElementTypeCollection &elements, const ElementParameters &elementParameters, Utils::OverlapCalculator &overlapCalculator, const int &nElectrons, const int &nAOs)

Utils::DensityMatrix calculateGuess() const

void setNElectrons(int nElectrons)

Private Members

const Utils::ElementTypeCollection &elements_

const ElementParameters &elementParameters_

Utils::OverlapCalculator &overlapCalculator_

int nElectrons_

const int &nAOs_