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
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: