Control Class Reference

Public Member Functions
	Control ()
	run a single-electronic-point energy evaluation and process the end dump

Public Attributes
bool	fixed_H
	fixed Hamiltonian (band structure) mode for electronic sector
bool	cacheProjectors
	whether to cache nonlocal projectors
double	davidsonBandRatio
	ratio of number of Davidson working bands to actual bands in system (>= 1)
ElecEigenAlgo	elecEigenAlgo
	Eigenvalue algorithm.
BasisKdep	basisKdep
	k-dependence of basis
double	Ecut
double	EcutRho
	energy cutoff for electrons and charge density grid (EcutRho=0 => EcutRho = 4 Ecut)
bool	dragWavefunctions
	whether to drag wavefunctions using atomic orbital projections on ionic steps
vector3	lattMoveScale
	preconditioning factor for each lattice vector during lattice minimization
int	fluidGummel_nIterations
	max iterations of the fluid<->electron self-consistency loop
double	fluidGummel_Atol
	stopping free-energy tolerance for the fluid<->electron self-consistency loop
bool	shouldPrintEigsFillings
	whether eigenvalues and fillings should be printed at each iteration
bool	shouldPrintEcomponents
	whether energy components should be printed at each iteration
bool	shouldPrintMuSearch
	whether mu bisection progress should be printed
bool	shouldPrintKpointsBasis
	whether individual kpoint and basis details should be printed at the beginning
double	subspaceRotationFactor
	preconditioning factor for subspace rotations / aux hamiltonian relative to wavefunctions
bool	subspaceRotationAdjust
	whether to automatically tune subspace rotation factor
bool	scf
bool	convergeEmptyStates
	whether SCF iteration or total energy minimizer will be called
bool	dumpOnly
	whether to converge empty states after every electronic minimization

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

• electronic/Control.h