BGWparams Struct Reference

Parameters for BGW output. More...

`#include <DumpBGW_internal.h>`

## Public Attributes | |

int | nBandsDense |

if non-zero, use a dense ScaLAPACK solver to calculate more bands | |

int | blockSize |

block size for ScaLAPACK diagonalization | |

int | clusterSize |

maximum eigenvalue cluster size to allocate extra ScaLAPACK workspace for | |

bool | saveVxx |

whether to write exact-exchange matrix elements | |

bool | rpaExx |

whether to compute RPA-consistent exact-exchange energy | |

double | EcutChiFluid |

KE cutoff for fluid polarizability output (enabled if non-zero) | |

bool | elecOnly |

whether to only output electronic polarizability of fluid (default: true) | |

vector3 | q0 |

zero wavevector replacement used for polarizability output | |

double | freqReMax_eV |

maximum real frequency in eV | |

double | freqReStep_eV |

real frequency grid spacing in eV | |

double | freqBroaden_eV |

broadening (imaginary part) of real frequency grid in eV | |

int | freqNimag |

number of imaginary frequencies | |

double | freqPlasma |

plasma frequency in Hartrees used in GW imaginary frequency grid, set to zero for RPA frequency grid | |

double | Ecut_rALDA |

KE cutoff (in Eh) for rALDA output (enabled if non-zero) | |

Parameters for BGW output.

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

- electronic/DumpBGW_internal.h