Vibrational modes and free energy calculator. More...

#include <Vibrations.h>

Public Attributes
double	dr
	Perturbation amplitude.

bool	centralDiff
	whether to use central difference derivatives

bool	useConstraints
	whether to use ion constraints to restrict vibrational modes

bool	translationSym
	whether to use translation symmetry to optimize force calculations

bool	rotationSym
	whether to project out rotational modes: valid only for molecules

double	omegaMin
	frequency cutoff for free energy calculation and detailed mode print out

double	T
	ionic temperature used for entropy and free energy estimation

double	omegaResolution
	frequency resolution used for identifying and reporting degeneracies

Detailed Description

Vibrational modes and free energy calculator.

The documentation for this class was generated from the following file:

Public Member Functions