pyWannier90: A Python interface for wannier90

wannier90 is a well-established package to construct maximally-localied Wannier functions (MLWFs) as well as to perform MLWF-based analysis. pyWannier90 uses the library-mode of wannier90 to perform the wannierisation on the wave function obtained by PySCF.

News:

• pyWannier90 is now available for wannier90 community, check it out here.
• pyWannier90 only supports the latest version from the wannier90 using the python wrap using F90Wrap .

Why pyWannier90?

• If you would like to construct MLWFs for the wave function obtained by PySCF

How to install pyWannier90

Install wannier90 and follow the instruction to build the wrap

• Compile wannier90-xxx:

   make & make lib
  

• Navigate to the $\text{wrap/}$ subdirectory where the $\text{f90wrap}$ $\text{Makefile}$ is located. Build the python module:

   make
  

  This step generates the Python extension module (_wan90.so) and the wrapper module (wan90.py).

• Clone the repository and do

   pip install .
  

How to cite?

Please cite this paper when you use pyWannier90 code in your research:

• pyWannier90 for PySCF: Q. Sun et al.,Recent developments in the PySCF program package, J. Chem. Phys, 2020, Just Accepted