[Wannier] Wannier90 interface for PySCF

[Hung Pham]

Dear Wannier90 users and developers,

I would like to share with you my Wannier90 interface, namely pyWannier90,
for PySCF (released as a part of PySCF 1.5 and newer). PySCF is an
open-source electronic structure package with many functions and utilities
for both molecular and periodic systems (HF, DFT, post-HF for both
molecules and solids, hybrid Gaussian/Planewave, etc). Now one can
construct MLWFs from a DFT/HF calculation by PySCF via the pyWannier90
interface. More functions of pyWannier90 is being developed.

I just stopped the wannier90 website and feel like wannier90 users should
be aware of the interface for PySCF too besides other electronic structure
codes. It would be nice if this info can be updated on the website.

Here is the repositories for the codes mentioned:
pyWannier90: https://github.com/hungpham2017/pyWannier90
PySCF: https://github.com/pyscf/pyscf

Thank you very much for your attention.
Best regards,
Hung


-- 

Hung Q. Pham
Gagliardi Group
Office: Smith 101
Email: phamx494 at umn.edu

Department of Chemistry
University of Minnesota - Twin Cities, Minneapolis, MN 55455
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20190401/99538c9e/attachment.html>