[Pw_forum] How can I get Hamiltonian matrix ?

[Lorenzo Paulatto]

On Thu, 26 Feb 2009 13:16:59 +0100, Li Zhu <zhuli at email.jlu.edu.cn> wrote:
> Who can help me to get the Hamiltonian matrix in pwscf ?

dear Li Zhu,
it may not be as simple as you expect; as Paolo says in pw.x there is no hamiltonian matrix at all...

yet since 4.0.0 version, QE distribution includes the Wannier90 code, in the W90 subdirectory. Inside it you will find the routines to get the hamiltonian on a Wannier-basis representation. Furthermore W90 can be used as a library, allowing you to implement Wannier-function-based with relative ease. I have no idea (anymore) of how it works in detail, but you can find a user manual in W90/doc that also has a developer-oriented section.

good luck!


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Lorenzo Paulatto
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