[Pw_forum] Information about Hamiltonian matrix

Arash Mostofi a.mostofi at imperial.ac.uk
Wed Jan 2 16:00:01 CET 2008

Dear Min

The latest version of Wannier90 (v1.1, http://www.wannier.org) does have 
the capability to calculate and write the Hamiltonian matrix in the 
maximally-localised Wannier function basis to a file, including when 
running it as a library. This file may then be read by whichever ab 
initio code you happen to be using to do your MD. Of course, if you were 
feeling adventurous, it would be an easy bit of coding to modify the 
library call to pass the Hamiltonian matrix back to the ab initio code 
directly :0)

Best regards

Arash Mostofi

: Dr. Arash A. Mostofi           :: a.mostofi at imperial.ac.uk :
: Lecturer and RCUK Fellow       ::                          :
: Depts. of Materials & Physics  ::                          :
: Imperial College London        :: T  +44 (0)207 594 6753   :
: London SW7 2AZ, United Kingdom :: F  +44 (0)207 594 6757   :
:------- http://www.cmth.ph.ic.ac.uk/people/a.mostofi -------:

Date: Wed, 2 Jan 2008 14:11:56 +0900 (KST)
From: Min Seung Kyu <min0220 at postech.ac.kr>
Subject: Re: [Pw_forum] Information about Hamiltonian matrix
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <Pine.LNX.4.64.0801021306480.1663 at theo33.postech.ac.kr>
Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed

Thank you all for your quick replies.

Actually, quantum conductance is not of my direct interest. It's just an
example.  :)
However, it was very helpful for me to know that WanT program uses
MLWFs-based Hamiltonian.

I think that subroutines for wannier functions in WanT and WANNIER90
programs are almost same, right? Then, I have several questions which are
related to WANNIER90. ( I know another mailing list for WANNIER90 exists,
but I want to keep discussing in the same thread. )

I want to calculate MLWFs-based Hamiltonian matrix not by a
post-processing tool but by a library, ex) I want to calculate MLWF-based
Hamiltonian at each geometry optimization step or each time step in AIMD.

I looked at WANNIER90 source codes, and I found that the subroutines in
'hamiltonian.F90' are exactly what I want. However, it seems that it is
not implemented in 'wannier_lib.F90'. 'wannier_lib.F90' can compute not
hamiltonian matrix but unitary matrix. Am I right? Should I compute
MLWFs-based hamiltonian on my own after calling 'wannier_run' subroutine
in 'wannier_lib.F90'?

Thank you very much.

Sincerely, Min.

Center for Superfunctional Materials, Department of Chemistry,
Pohang University of Science and Technology (POSTECH)

Mr. Seung Kyu, Min

Ph.D. Candidate

E-Mail: min0220 at postech.ac.kr
Tel.  : 82-54-279-5858

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