File DFTBTypeInitializer.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 DFTBTypeInitializer : public MethodInitializer
#include <DFTBTypeInitializer.h>

Common interface for the initializer of DFTB type methods.

Subclassed by Scine::Sparrow::dftb::DFTB0Initializer, Scine::Sparrow::dftb::DFTB2Initializer, Scine::Sparrow::dftb::DFTB3Initializer

Public Functions

DFTBTypeInitializer(std::string set)
std::string getParameterFolder() const

Set the folder containing the DFTB parameter sets.

Get the folder name for the DFTB parameter sets.

void setParameterSet(std::string set)

Set the name of the parameter set to use.

std::string getParameterSet() const

Set the name of the parameter set to use.

Protected Attributes

std::string parameterSet_