Class Scine::Utils::NormalModeAnalyzer

class NormalModeAnalyzer

Class to calculate the normal modes of a molecule from its hessian matrix.

Public Functions

NormalModeAnalyzer(const HessianMatrix &hessian, const ElementTypeCollection &elements, const PositionCollection &positions)

Construct a new NormalModeAnalyzer object.

Parameters

• hessian: The hessian (non-mass weighted, in cartesian coordinates).

• elements: The elements of the underlying structure.

• positions: The atom positions of the underlying structure.

NormalModesContainer calculateNormalModes()

Getter for the normal modes.

Return

NormalModesContainer The mass weighted normalmodes.