File OrcaState.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 EmptyStateException : public exception

#include <OrcaState.h>

Exception for the case that a state is requested which is empty.

Public Functions

const char *what() const

class StateSavingException : public exception

#include <OrcaState.h>

Exception for a failure to save or load an ORCA state.

Public Functions

const char *what() const

struct OrcaState : public State

#include <OrcaState.h>

Definition of a calculation state for ORCA calculations.

The calculation state is defined as a unique identifier. Only a string state is saved here.

Public Functions

OrcaState(std::string dir)

Constructor, calls the base class constructor to initialize the size of the state.

~OrcaState()

Destructor, deletes the .gbw file.

void initialize()

Initializer for the state.

Public Members

std::string directory

std::string stateIdentifier