[Pw_forum] How can I get Hamiltonian matrix ?

[Stefano Baroni]

On Feb 26, 2009, at 2:00 PM, Paolo Giannozzi wrote:

>
> On Feb 26, 2009, at 13:16 , Li Zhu wrote:
>
>> Who can help me to get the Hamiltonian matrix in pwscf ?
>
> there is no such thing as "the Hamiltonian matrix" in pwscf.
> The operator H is defined via its action on a vector \psi:
> see routine "h_psi"

this being said, you can still calculate matrix elements if you really  
want to.
h_psi calculates (guess what?) H*psi, say psi'
if you want to calculate the matrix element: <phi | H | psi>, just  
calculate <phi|psi'>

Stefano

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
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