Everything Class Reference

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
Dump	dump
GridInfo	gInfo
std::shared_ptr< GridInfo >	gInfoWfns
std::vector< Basis >	basis
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< ExactExchange >	exx
	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.
VerletParams	verletParams
	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< VanDerWaals >	vanDerWaals
std::shared_ptr< Vibrations >	vibrations
	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

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

• electronic/Everything.h