JDFTx  1.7.0
Everything Class Reference

Container class that contains, well, everything. More...

#include <Everything.h>

Inheritance diagram for Everything:
PhononEverything WannierEverything

Public Member Functions

void setup ()
 Vibrational mode calculator. More...
void updateSupercell (bool force=false)
 (re-)initialize coulombParams.supercell if necessary (or if forced)

Public Attributes

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

Container class that contains, well, everything.

Member Function Documentation

◆ setup()

void Everything::setup ( )

Vibrational mode calculator.

Call the setup/initialize routines of all the above in the necessray order

Member Data Documentation

◆ vanDerWaalsFluid

std::shared_ptr<VanDerWaalsD2> Everything::vanDerWaalsFluid

vdw correction calculator for electronic system

vdW correction calculation for fluid coupling / solvation

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