File DFTB3Initializer.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 DFTB3Initializer : public Scine::Sparrow::dftb::DFTBTypeInitializer

Public Functions

DFTB3Initializer(Utils::SinglePointMethod *method)

Protected Functions

void initialize(const Utils::PositionCollection &positions, const Utils::ElementTypeCollection &elementTypes)

void initialize(const Utils::ElementTypeCollection &elementTypes)

Private Members

DFTB3 &dftb3_