Code Overview

wannier90 can operate in two modes:

1. Post-processing mode: read in the overlaps and projections from file as computed inside a first-principles code. We expect this to be the most common route to using wannier90, and is described in Chapter Post-processing;

2. Library mode: as a set of library routines to be called from within a first-principles code that passes the overlaps and projections to the wannier90 library routines and in return gets the unitary transformation corresponding to MLWF. This route should be used if the MLWF are needed within the first-principles code, for example in post-LDA methods such as LDA+U or SIC, and is described in Chapter Library mode.

Schematic overview of the module structure of wannier90. Modules may only use data and subroutines from lower modules.