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Vibrations Class Reference
Outputs

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
 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: