File WavefunctionOutputGenerator.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 Core

class WavefunctionOutputGenerator : public Scine::Core::StateHandableObject, public Scine::Core::ObjectWithStructure

Interface class defining an entity able to generate a wavefunction output file.

Public Functions

WavefunctionOutputGenerator()

~WavefunctionOutputGenerator()

virtual void generateWavefunctionInformation(const std::string &out) = 0

Dumps the wavefunction information in a file.

This function is not const, as it might be necessary to perform an SCF calculation beforehand or any other computation that changes members of a derived class.

Parameters

• out: The name of the file to which to dump to.

virtual void generateWavefunctionInformation(std::ostream &out) = 0

Dumps the wavefunction information in a stream.

This function can be used to implement the previous overload. This function is not const, as it might be necessary to perform an SCF calculation beforehand or any other computation that changes members of a derived class.

Parameters

• out: The stream to which to dump to.

virtual Utils::Settings &settings() = 0

Accessor for the settings.

Return

Utils::Settings& The settings.

virtual const Utils::Settings &settings() const = 0

Constant accessor for the settings.

Return

const Utils::Settings& The settings.

Public Static Attributes

constexpr const char *interface = "wavefunction_output_generator"