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 >
