File NormalMode.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

class NormalMode

#include <NormalMode.h>

Container for a single normal mode.

Public Functions

NormalMode(double waveNumber, DisplacementCollection mode)

Construct a new Normal Mode object.

Parameters

• waveNumber: The wave number, in cm^-1

• mode: The mode.

double getWaveNumber() const

Get the wave number.

Return

double The wave number, in cm^-1.

const DisplacementCollection &getMode() const

Getter for the Mode.

Return

const DisplacementCollection& The mode.

Private Members

double waveNumber_

DisplacementCollection mode_