File DensityGuess.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 DensityGuess : public DensityMatrixGuessCalculator

Public Functions

DensityGuess(const Utils::AtomsOrbitalsIndexes &aoIndexes, const std::vector<double> &coreCharges, const unsigned &nElectrons)

Utils::DensityMatrix calculateGuess() const

void setNElectrons(int nElectrons)

Private Members

const Utils::AtomsOrbitalsIndexes &aoIndexes_

const std::vector<double> &coreCharges_

int nElectrons_