Phonon Class Reference

Calculate phonon dispersion, free energies and electron-phonon matrix elements. More...

`#include <Phonon.h>`

## Public Member Functions | |

void | setup (bool printDefaults) |

setup unit cell and basis modes for perturbations | |

void | dump () |

main calculations (sequence of supercell calculations) as well as output | |

## Public Attributes | |

std::vector< std::pair< string, string > > | input |

input file contents | |

vector3< int > | sup |

phonon supercell | |

double | dr |

perturbation amplitude in Cartesian coordinates | |

double | T |

temperature for free energy estimation | |

double | Fcut |

fillings cutoff for optimizing number of bands | |

double | rSmooth |

supercell boundary width over which matrix elements are smoothed | |

bool | dryRun |

whether this is a dry run (test setup only; skip calculation) | |

int | iPerturbation |

if >=0, only run one supercell calculation | |

bool | collectPerturbations |

if true, collect results of previously computed perturbations (skips supercell SCF/Minimize) | |

bool | saveHsub |

whether to compute / output electron-phonon matrix elements | |

PhononEverything | e |

data for original unit cell | |

Calculate phonon dispersion, free energies and electron-phonon matrix elements.

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

- phonon/Phonon.h