File DFTB3.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 DFTB3 : public SCFMethod

Public Functions

DFTB3()¶

~DFTB3()¶

void initializeFromParameterPath(const std::string &path)¶

Private Members

DFTBCommon::AtomicParameterContainer atomParameters¶

DFTBCommon::DiatomicParameterContainer pairParameters¶

std::shared_ptr<DFTBCommon> dftbBase¶

std::unique_ptr<dftb::ZeroOrderMatricesCalculator> matricesCalculator_¶