JDFTx  1.7.0
Vibrations Class Reference

Vibrational modes and free energy calculator. More...

#include <Vibrations.h>

## Public Member Functions

void setup (Everything *e)

void calculate ()

## 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

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:
• electronic/Vibrations.h