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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 > > 
exCorrDiff
 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: