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 StateNotAvailableException : public exception

#include <OrcaState.h>

Exception for the case that a state is requested which is not available.

Public Functions

StateNotAvailableException(std::string stateName)

const char *what() const

Private Members

std::string stateName_

class EmptyStateException : public exception

Public Functions

const char *what() const

struct OrcaState : public Scine::Utils::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(Utils::StateSize size)

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

const Eigen::MatrixXd &getMatrixState(const std::string &matrixState) const

Getter for a Eigen::MatrixXd state identified with a std::string.

Return

The value of the key-value pair, an Eigen::MatrixXd.

Parameters

• matrixState: The key for the state’s key-value pair.

const std::string &getStringState(const std::string &stringState) const

Getter for a std::string state identified with a std::string.

Return

The value of the key-value pair, a std::string.

Parameters

• stringState: The key for the state’s key-value pair.

int getIntState(const std::string &intState) const

Getter for a integer state identified with a std::string.

Return

The value of the key-value pair, an integer.

Parameters

• intState: The key for the state’s key-value pair.

double getDoubleState(const std::string &doubleState) const

Getter for a double state identified with a std::string.

Return

The value of the key-value pair, a double.

Parameters

• doubleState: The key for the state’s key-value pair.

void initialize()

Initializer for the state.

bool hasState() const

Returns whether a state has been initialized.

Private Members

std::string stateIdentifier_