[Wannier] Wannier90 interface for PySCF

[Giovanni Pizzi]

Dear Hung,
Thanks for the information, that’s really nice news.

We’ve updated the list of codes on the webpage http://www.wannier.org/download/

Best,
Giovanni

--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi



On 1 Apr 2019, at 08:43, Hung Pham <phamx494 at umn.edu<mailto:phamx494 at umn.edu>> wrote:

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<mailto:phamx494 at umn.edu>

Department of Chemistry
University of Minnesota - Twin Cities, Minneapolis, MN 55455
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