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 | |

Miscellaneous flags controlling electronic DFT.

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

- electronic/Control.h