Hamiltonian formate and how to read it

Asked by GuodongYu on 2018-03-23

Hi all,

I would like to know how the Hamiltonian is used in the siesta code. Is It a matrix based on the basis orbitals or the grids in the space like the density ? If it is in the first case, does it save all matrix at every kpoints, like H(k) for all k. And does the siesta code can save the Hamiltonian based on the grids, like H(r,r').

Many thanks
Guodong

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Siesta Edit question
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Solved by:
GuodongYu
Solved:
2018-03-26
Last query:
2018-03-26
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2018-03-26
Nick Papior (nickpapior) said : #1

The Hamiltonian is saved for the real space orbital connections.

I.e. it is saved as a sparse matrix with supercell elements that describe the Hamiltonian element between the two orbitals.
For some details you can look in the code: m_hs_matrix.F90 which has some descriptions that may be useful.

GuodongYu (ibeam) said : #2

Thanks so much, I will look into that file.