This module computes various "Berry phase" related properties
Compute Boltzman tranport properties
This module handles all of the communications
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
Module to convert checkpoint files from formatted to unformmated and vice versa - useful for switching between computers
Module to convert spn files from formatted to unformmated and vice versa - useful for switching between computers
This module contains the core routines to extract an optimal subspace from a set of entangled bands.
Compute Density of States
Generic Interpolation Routine
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)
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
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)
Module to handle operations related to file input and output.
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)
Calculates quantities along a specified k-path:
Plots the intersections of constant-energy isosurfaces with a BZ slice, and/or makes a heatmap plot on the slice:
This module reads in the overlap (Mmn) and Projections (Amn) and performs simple operations on them.
This module contains parameters to control the actions of wannier90. Also routines to read the parameters and write them out again.
This module handles various plots
This contains the common variables and procedures needed to set up a Wannier interpolatation calculation for any physical property
Routines to impose the site symmetry during minimisation of spread
Module to compute spin
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)
Module contains lots of useful general routines
This module contain operations on the Hamiltonian in the WF basis
Main routines for the minimisation of the spread
This module computes the optimal Wigner-Seitz cell around each Wannier function to use for interpolation.