File PM6Method.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 nddo

class PM6Method : public ScfMethod

Public Functions

PM6Method()

~PM6Method()

void setStructure(const Utils::AtomCollection &atoms, std::string parameterPath)

Deprecated! Initialize the method from a structure and a parameter file.

void readParameters(const std::string &parameterPath)

Load the parameters from a file.

void saveParameters(const std::string &fileName)

Save the parameters to a file.

const nddo::OneElectronMatrix &getOneElectronMatrix() const

const nddo::TwoElectronMatrix &getTwoElectronMatrix() const

NDDOInitializer &getInitializer()

const NDDOInitializer &getInitializer() const

RawParametersContainer &getRawParameters()

Get reference to the class for raw PM6 parameters.

const RawParametersContainer &getRawParameters() const

Get const reference to the class for raw PM6 parameters.

Private Members

std::shared_ptr<NDDOInitializer> pm6Settings_

std::shared_ptr<FockMatrix> pm6Fock_