Hello,
A while ago I wrote
a long code that processes data stored in the Hamiltonian and overlap
matrices written out by the older versions of Siesta (0.15). In the
new versions the output format has changed, as has the way in which data is
stored in those matrices. In order to use the new version of Siesta to generate
the Hamiltonian and overlap matrices that I need, I would have to change the way
I read them in, but more importantly, I would have to change how I address the
matrix elements. The first part, io, is simple, but the second would require
modifying my code. A simpler procedure is to write a stand-alone code that
reads in the matrices in the new format and writes them out in the old one. I
wonder if there is someone that has already done that and would like
to share it.
Thanks a
lot,
Leo.
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Leonardo Fonseca,
Ph.D.
Materials and Device
Modeling
Freescale
Semiconductores Brasil
Ltda
Rua Correias
421/302
Belo Horizonte, MG
30315-340, Brazil
Phone: 55-31-3221-0569 Fax: 55-31-3221-0569
E-mail: [EMAIL PROTECTED]
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