Everything Class Reference

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

#include <Everything.h>

Inheritance diagram for Everything:

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< 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.
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< Coulomb >	coulomb
	Coulomb interaction (optionally truncated)
std::shared_ptr< Coulomb >	coulombWfns
	Coulomb interaction (optionally truncated) on wave-function grid.
std::shared_ptr< VanDerWaals >	vanDerWaals
std::shared_ptr< VanDerWaalsD2 >	vanDerWaalsFluid
	vdw correction calculator for electronic system More...
std::shared_ptr< class Vibrations >	vibrations

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

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

• electronic/Everything.h