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
 temperature for free energy estimation
 
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
 
bool useVPT
 enables the use of variational perturbation theory
 
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: