Dear Murali,
Dear all,
I have been trying to compile Siesta using f95 compiler and was not
successful. Recently, i received help from one of the users to use
g95 or gfortran compiler. As i used it, i could compile it
successfully but when i started to run some programs that are
available in Tests directory, i was successful in some cases while
in most others, it gave the error of Fortran runtime error:
Allocating negative dynamic error.
That behavior is really strange, I've just compiled Siesta with g95
and it works. Maybe your compiler version is old. Also you can
use the following compiler flags: -Wall -fbounds-check -ftrace=full
When i had run program on fe, i got the results but when i tried to
run h2o, h2oZ and most other examples in the Test directory, it
resulted in runtime error. Please help me to overcome this error as
i am not able to run the programs properly.
My second question is that i am trying very new to do coding in
siesta and so, i am asking you the steps in which i have to start
and the files that are required to run any new program.
Take a look at the Tests directory, it contains all the files needed
to perform several simulations.
Is it sufficient to go through the siesta manual before i embark
on programming.
Kindly tell me what are the steps needed to start programming in
siesta.
Well, if you want to develop a new extension to siesta you should
start getting familiar with
the different parts of the program: sparse matrix (hamiltonian,
overlap), how the different matrix
elements are calculated (matel.f, dhscf.f), how the orbitals are
generated (atom.f) etc. Without
more details I can't provide more information.
Regards,
Eduardo
Thank you all very much
Yours
T.Murali Krishna
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