JDFTx  1.7.0
Phonon Class Reference

Calculate phonon dispersion, free energies and electron-phonon matrix elements. More...

#include <Phonon.h>

## Public Member Functions

void setup (bool printDefaults)
setup unit cell and basis modes for perturbations

void dump ()
main calculations (sequence of supercell calculations) as well as output

## Public Attributes

std::vector< std::pair< string, string > > input
input file contents

vector3< int > sup
phonon supercell

double dr
perturbation amplitude in Cartesian coordinates

double T

double Fcut
fillings cutoff for optimizing number of bands

double rSmooth
supercell boundary width over which matrix elements are smoothed

bool dryRun
whether this is a dry run (test setup only; skip calculation)

int iPerturbation
if >=0, only run one supercell calculation

bool collectPerturbations
if true, collect results of previously computed perturbations (skips supercell SCF/Minimize)

bool saveHsub
whether to compute / output electron-phonon matrix elements

PhononEverything e
data for original unit cell

## Detailed Description

Calculate phonon dispersion, free energies and electron-phonon matrix elements.

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