Procedure | Location | Procedure Type | Description |
---|---|---|---|

correlation_function | magneticdisorder | Subroutine | calculate the correlation function |

dump_configurations | magneticdisorder | Subroutine | write( |

fourphonon_selfenergy | phonondamping_fourthorder.f90 | Subroutine | The fourth order self-energy |

generate | phonondamping_generation.f90 | Subroutine | Generate the self-energy at a single q-point finalize to ensure that it's reasonable. |

generate | magneticdisorder | Subroutine | set up all the coordination shells and stuff |

get_intensity_as_dos | phonondamping_dos.f90 | Subroutine | calculate things as a density of states |

get_thermally_broadened_intensity_along_path | phonondamping_thermalpath.f90 | Subroutine | calculate the intensity along a path |

histfit | dipole | Subroutine | write( |

iso_gaussian_fft_oneqp | phononevents_gaussian.f90 | Subroutine | Gaussian integration weights for isotope scattering, from one q-point |

iso_tetrahedron_fft_oneqp | phononevents_tetrahedron.f90 | Subroutine | Tetrahedron integration weights for isotope scattering, from one q-point |

kramer_kronig_transform_to_get_real_part | phonondamping_generation.f90 | Subroutine | transform the imaginary part to the real part |

optimize | magneticdisorder | Subroutine | generate optimized configuration |

random_unit_vector | magneticdisorder | Function | get a sphericall random unit vector |

return_supercellmatrix | autocell | Subroutine | return a good supercell matrix |

spectralfunction_along_path | phonondamping_path.f90 | Subroutine | Calculate the spectral function along a path in the BZ |

subtract_longrange_interactions | dipole | Subroutine | remove longrange interactions |

test_forceconstant_constraints | test_forceconstant_symmetry | Subroutine | |

threephonon_gaussian_fft_oneqp | phononevents_gaussian.f90 | Subroutine | count three-phonons scattering events with gaussian smearing |

threephonon_tetrahedron_fft_oneqp | phononevents_tetrahedron.f90 | Subroutine | Tetrahedron integration weights for threephonon scattering, from one q-point |

zerosum | magneticdisorder | Subroutine | make sure an AFM configuration has net magnetic moment of 0 |