File DFTBStatesHandler.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

class DFTBStatesHandler : public StatesHandler

Public Functions

DFTBStatesHandler(DFTBMethodWrapper &methodWrapper)

Constructor, it takes the embedding method wrapper as argument in order to read the state from it.

Parameters

void store(Utils::StateSize size)

The implementation of the store function.

It stores a state with the specified size.

Parameters

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

Loads a state in the embedding NDDOMethodWrapper.

Parameters

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

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

Returns the current state of the DFTB method.

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 Members