JDFTx  1.7.0
PhononEverything Struct Reference

Add reference to class Phonon to Everything (for use with the parser) More...

#include <Phonon.h>

Inheritance diagram for PhononEverything:

Public Member Functions

 PhononEverything (class Phonon &phonon)
 Analytic force matrix calculator.
- 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

class Phononphonon
std::shared_ptr< class SpringConstantspring
- Public Attributes inherited from Everything
Control cntrl
 control variables
Dump dump
 output options
GridInfo gInfo
 main grid descriptor
std::shared_ptr< GridInfogInfoWfns
 tighter grid sufficient for wavefunction operations
std::vector< Basisbasis
 wavefunction basis for all k points
IonInfo iInfo
 ionic system
Symmetries symm
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 ExactExchangeexx
 Exact exchange.
ElecInfo eInfo
 Auxiliary electronic information.
ElecVars eVars
 Electroic variables.
Energies ener
 Energy components.
PerturbationInfo pertInfo
 Variational perturbation theory variables and parameters.
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.
IonicDynamicsParams ionicDynParams
 Molecular dynamics parameters.
SCFparams scfParams
 Self-consistent field mixing parameters.
CoulombParams coulombParams
 Coulomb truncation parameters.
std::shared_ptr< Coulombcoulomb
 Coulomb interaction (optionally truncated)
std::shared_ptr< CoulombcoulombWfns
 Coulomb interaction (optionally truncated) on wave-function grid.
std::shared_ptr< VanDerWaalsvanDerWaals
std::shared_ptr< VanDerWaalsD2vanDerWaalsFluid
 vdw correction calculator for electronic system More...
std::shared_ptr< class Vibrationsvibrations

Detailed Description

Add reference to class Phonon to Everything (for use with the parser)

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