JDFTx  1.7.0
Control Class Reference

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

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: