The easiest thing to do is to run the simulation with the repeated structure.
Else you can figure out all hamiltonian elements that connects the primary unit cell to the auxiliary cells. Then repeat those out. For guidance, see m_ts_scattering.F code performs such an operation, note this is only implemented in the trunk version. 2015-09-21 9:54 GMT+02:00 RAJAN SINGH <[email protected]>: > hi > If I want hamiltonian of a structure of different atoms arranged in space > with some kind of repetitive geometry then how should i proceed? Is there > any tutorial for such problem? > Thank You > > Regards > Rajan > > On Sun, Sep 20, 2015 at 12:32 PM, Nick Papior <[email protected]> > wrote: > >> In the trunk version you can check the file Src/m_hs_matrix.F90, while >> you can check the io routines that reads the HSX file on how to >> retrieve the sparse matrix in the HSX files. >> >> 2015-09-20 2:10 GMT+00:00 peter <[email protected]>: >> >>> Hi, >>> I need to get the Hamiltonian and Overlap matrix from the HSX file. My >>> questions are divided into two parts: >>> 1. Is there any existing code that can extract the Hamiltonian and >>> Overlap matrix from HSX file? I guess that these matrices may be in sparse >>> format, but I indeed need these matrices in the full format. >>> 2. If there is no code written for this purpose, is there useful hints >>> helping me to write one? >>> >>> best, >>> Yun-Peng >>> >> >> >> >> -- >> Kind regards Nick >> > > -- Kind regards Nick
