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	fixOccupied
	whether to hold occupied orbitals fixed in band structure calculations
double	occupiedThreshold
	fillings threshold for occupied states
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
double	overlapConditionThreshold
	Threshold for overlap condition number at which wavefunctions are re-orthogonalized.
int	overlapCheckInterval
	Number of electronic steps between overlap condition checks.
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
bool	invertKS
	Kohn-Sham inversion (sequence of band structure solves to find optimum potential)
bool	invertKS_nonlocal
	whether to retain non-local portions of pseudopotential for Kohn-Sham inversion
double	invertKS_sigma
	bandwidth cutoff for the external potential
string	invertKS_chiGuessFilename
	filename pattern of variables (wfns/fillings/eigenvals) generating guess chi
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