File Dftb3Specifier.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 Dftb3Specifier : public MethodSpecifier

Public Functions

std::string getName() const

bool isLcaoMethod() const

bool isScfMethod() const

bool hasOrthonormalBasis() const

unsigned int maximalDerivativeOrder() const

bool compatibleType(Utils::SinglePointMethod *method) const

std::unique_ptr<Utils::SinglePointMethod> createMethod() const

std::unique_ptr<Utils::MethodInitializer> createInitializer(Utils::SinglePointMethod *method) const