Hi Peter,
When I tried to compile your code using fortran compiler
following error appeared:
*HSX.f95:6.15:
use modul_log
1
Fatal Error: Can't open module file 'modul_log.mod' for reading at (1): No
such file or directory
*
I can't find in siesta code such a module.
I also thoug
Hi Peter,
Thank you so much for sharing your code with me.
I did not understand what are the modifications needed for a periodic
case: I should just take the transpose of the matrix?
Thanks very much,
-Doron.
On Sat, March 13, 2010 3:11 am, Peter Koval wrote:
> Hello Doron!
>
>
> I think you
Hi!
I think H must be complex valued (in principle), but I am not sure how it is
treated in SIESTA. And you are right, H and S must be just transposed,
because rows and columns are messed up in the code (sorry)
Best wishes,
Peter
On Sun, Mar 14, 2010 at 3:11 AM, Doron Naveh wrote:
> Hi Peter,
Hello Doron!
I think you can use my program for this, although it is not perfect. The
program reads the .HSX file. At least one thing must be obviously corrected
in the program: the row and columns are interchanged, therefore it might be
necessary to interchange them in periodic systems.
Best reg
Hi,
I'm trying to obtain the overlap matrix of basis set functions,
does anyone know how?
Thanks,
Doron.
