Hi Lucas,
Thanks for your reply. I managed to print symmetric Hamiltonian and
overlap matrices by adding the following lines to the appropriate
diagonalization subroutine (in my case, diagg in diagg.F):
do io = 1,nuo
do j = 1,numh(io)
ind = listhptr(io) + j
jo = listh(ind)
write(3,*)jo,io,Haux(jo,io)
write(4,*)jo,io,Saux(jo,io)
enddo
enddo
(Here, the output is written to fort.3 and fort.4).
The hsx2hs utility comes with Siesta 3.1, and is located in
$(Siesta_dir)/Util/HSX/. I must have naively assumed that the output H and
S matrices were converted from Siesta sparse matrix format to a standard
dense matrix output, which isn¹t the case. As far as I can tell, the lines
above solved my problem. Please let me know if I¹m still missing something.
Thanks again,
Nir
--
Nir Goldman
Chemical Sciences Division, PLS
Lawrence Livermore National Laboratory
P.O. Box 808, L-288
Livermore, CA 94551-0808
Phone: (925) 422-3994
Fax: (925) 424-3281
https://www-pls.llnl.gov/?url=about_pls-scientific_staff-goldman_n
On 5/11/12 9:55 AM, "Lucas Fernandez Seivane" <[email protected]> wrote:
>Hi Nir
>
>I am busy, but I will try to help you
>
>There is something funny, since the hamiltonian is box hermitian, not
>only hermitian. Have a look at my JPCM about spin-orbit, we explain a
>little bit more about it.
>I don't know how the tool you used works. Please teach me a little
>Can you use
>SaveHS T
>and then read the binary?
>
>regards
>
>Lucas
>
>On Fri, May 11, 2012 at 10:16 AM, Nir Goldman <[email protected]> wrote:
>> test
>
>
>
>--
>Lucas Fernández Seivane
>UTSA - Department of Physics and Astronomy
>+1 210 458 8052
>(Formerly Universidad de Oviedo - CINN
>http://sites.google.com/site/quevedin/
>http://www.researcherid.com/rid/A-8610-2008
