File OrcaStatesHandler.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

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils

namespace ExternalQC

class StateNotCompatibleException : public exception

Public Functions

const char *what() const

class StateSavingException : public exception

Public Functions

const char *what() const

class OrcaStatesHandler : public Scine::Utils::StatesHandler

Public Functions

OrcaStatesHandler(OrcaCalculator &calculator)

Constructor, it takes the orca calculator as argument in order to get some information from it.

Parameters

• orcaCalculator: The embedding method wrapper.

~OrcaStatesHandler()

void store(Utils::StateSize size)

The implementation of the store function.

It stores a state with the specified size.

Parameters

• size: The desired Utils::StateSize of the state to store.

void load(std::shared_ptr<Utils::State> state)

Loads a state in the ORCA calculator by copying an .gbw file.

Parameters

• state: The state to load. If it is not compatible with the ORCA calculator, a StateNotCompatibleException is thrown.

std::shared_ptr<Utils::State> getCurrentState(Utils::StateSize size) const

Returns the current state.

Parameters

• The: desired Utils::StateSize of the state to store. This method does not need to store the current state in the stateHandler, it is a const method and therefore suited to be used in a copy-constructor.

Private Functions

void copyBackupFile(const std::string &from, const std::string &to)

Private Members

OrcaCalculator &calculator_