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:

Public Member Functions