[Pw_forum] Information about Hamiltonian matrix

[Min Seung Kyu]

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.

-------------------------------Sig.---------------------------
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
----------------------------------------------