WannierEverything Struct Reference

Version of Everything with Wannier added. More...

#include <Wannier.h>

Inheritance diagram for WannierEverything:

Public Member Functions
void	setup ()
Public Member Functions inherited from Everything
void	setup ()
	Vibrational mode calculator. More...
void	updateSupercell (bool force=false)
	(re-)initialize coulombParams.supercell if necessary (or if forced)

Public Attributes
Wannier	wannier
Public Attributes inherited from Everything
Control	cntrl
	control variables
Dump	dump
	output options
GridInfo	gInfo
	main grid descriptor
std::shared_ptr< GridInfo >	gInfoWfns
	tighter grid sufficient for wavefunction operations
std::vector< Basis >	basis
	wavefunction basis for all k points
IonInfo	iInfo
	ionic system
Symmetries	symm
	symmetries
Symmetries	symmUnperturbed
	symmetries of unperturbed system in vibration calculations (symm is set to mode=SymmNone in these calculations)
ExCorr	exCorr
	Exchange and correlation functional.
std::vector< std::shared_ptr < ExCorr > >	exCorrDiff
	Other exchange and correlation functionals for comparison.
std::shared_ptr< class ExactExchange >	exx
	Exact exchange.
ElecInfo	eInfo
	Auxiliary electronic information.
ElecVars	eVars
	Electroic variables.
Energies	ener
	Energy components.
MinimizeParams	elecMinParams
	electronic minimization parameters
MinimizeParams	ionicMinParams
	ionic minimization parameters
MinimizeParams	fluidMinParams
	fluid minimization parameters
MinimizeParams	latticeMinParams
	lattice minimization parameters
MinimizeParams	inverseKSminParams
	Inverse Kohn-sham minimization parameters.
IonDynamicsParams	ionDynamicsParams
	Molecular dynamics parameters.
SCFparams	scfParams
	Self-consistent field mixing parameters.
CoulombParams	coulombParams
	Coulomb truncation parameters.
std::shared_ptr< Coulomb >	coulomb
	Coulomb interaction (optionally truncated)
std::shared_ptr< VanDerWaals >	vanDerWaals
std::shared_ptr< class Vibrations >	vibrations
	Pair potential for vdw correction.

Detailed Description

Version of Everything with Wannier added.

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

• wannier/Wannier.h