Module | Source File | Description |
---|---|---|

w90_berry | berry.F90 | This module computes various "Berry phase" related properties |

w90_boltzwann | boltzwann.F90 | Compute Boltzman tranport properties |

w90_comms | comms.F90 | This module handles all of the communications |

w90_constants | constants.F90 | This module contains the definitions of constants used in Wannier90 - both numerical constants such as pi and numerical convergence tolerances, but also physical constant such as the speed of light |

w90_conv | w90chk2chk.F90 | Module to convert checkpoint files from formatted to unformmated and vice versa - useful for switching between computers |

w90_conv_spn | w90spn2spn.F90 | Module to convert spn files from formatted to unformmated and vice versa - useful for switching between computers |

w90_disentangle | disentangle.F90 | This module contains the core routines to extract an optimal subspace from a set of entangled bands. |

w90_dos | dos.F90 | Compute Density of States |

w90_geninterp | geninterp.F90 | Generic Interpolation Routine |

w90_get_oper | get_oper.F90 | Finds the Wannier matrix elements of various operators, starting from k-space matrices generated by an interface (e.g., pw2wannier90) to an ab initio package (e.g., quantum-espresso) |

w90_gyrotropic | gyrotropic.F90 | This module computes various "gyrotropic" effects as described in : TAS17 = arXiv:1710.03204 (2017) Gyrotropic effects in trigonal tellurium studied from first principles S.S.Tsirkin, P. Aguado Puente, I. Souza |

w90_hamiltonian | hamiltonian.F90 | Module to obtain the Hamiltonian in a wannier basis This is a simplified routine, more sophisticated properties are found in postw90 (e.g. w90_get_oper) |

w90_io | io.F90 | Module to handle operations related to file input and output. |

w90_kmesh | kmesh.F90 | Routines to analyse the regular k-point mesh and determine the overlaps neccessary for a finite difference representation of the spread operator. These overlaps are defined by a set of vectors (b-vectors) which connect the Bloch states. See Eq. B1 in Appendix B of Marzari and Vanderbilt PRB 56 12847 (1997) |

w90_kpath | kpath.F90 | Calculates quantities along a specified k-path: |

w90_kslice | kslice.F90 | Plots the intersections of constant-energy isosurfaces with a BZ slice, and/or makes a heatmap plot on the slice: |

w90_overlap | overlap.F90 | This module reads in the overlap (Mmn) and Projections (Amn) and performs simple operations on them. |

w90_parameters | parameters.F90 | This module contains parameters to control the actions of wannier90. Also routines to read the parameters and write them out again. |

w90_plot | plot.F90 | This module handles various plots |

w90_postw90_common | postw90_common.F90 | This contains the common variables and procedures needed to set up a Wannier interpolatation calculation for any physical property |

w90_sitesym | sitesym.F90 | Routines to impose the site symmetry during minimisation of spread |

w90_spin | spin.F90 | Module to compute spin |

w90_transport | transport.F90 | Module to handle ballistic transport. Based on < dosqc_1.0 > Density Of States and Quantum Conductance - Version 1.0 Marco Buongiorno Nardelli, January 2000. Reference: - M. Buongiorno Nardelli, "Electronic transport in extended systems: application to carbon nanotubes", Phys. Rev. B, vol. 60(11), 7828 (1999) |

w90_utility | utility.F90 | Module contains lots of useful general routines |

w90_wan_ham | wan_ham.F90 | This module contain operations on the Hamiltonian in the WF basis |

w90_wannierise | wannierise.F90 | Main routines for the minimisation of the spread |

w90_ws_distance | ws_distance.F90 | This module computes the optimal Wigner-Seitz cell around each Wannier function to use for interpolation. |