JDFTx  1.2.1
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Everything Class Reference
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
Dump dump
GridInfo gInfo
std::shared_ptr< GridInfogInfoWfns
std::vector< Basisbasis
IonInfo iInfo
Symmetries symm
Symmetries symmUnperturbed
ExCorr exCorr
 Exchange and correlation functional.
std::vector< std::shared_ptr
< ExCorr > > 
 Other exchange and correlation functionals for comparison.
std::shared_ptr< ExactExchangeexx
 Exact exchange.
ElecInfo eInfo
ElecVars eVars
Energies ener
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< Coulombcoulomb
 Coulomb interaction (optionally truncated)
std::shared_ptr< VanDerWaalsvanDerWaals
std::shared_ptr< Vibrationsvibrations
 Pair potential for vdw correction.

Member Function Documentation

void Everything::setup ( )

Vibrational mode calculator.

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

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