Miscellaneous flags controlling electronic DFT. More...

#include <Control.h>

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)

int	exxBlockSize
	number of bands per FFT block used in exact exchange

int	nOuterVxx
	number of outer loop iterations used to converge ACE representation of exact exchange operator

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
	whether SCF iteration or total energy minimizer will be called

bool	convergeEmptyStates
	whether to converge empty states after every electronic minimization

bool	dumpOnly
	run a single-electronic-point energy evaluation and process the end dump

Detailed Description

Miscellaneous flags controlling electronic DFT.

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

electronic/Control.h

Public Attributes

Detailed Description