Hi
If I want to extend lammps with hessian matrix calculator, which style I can use as template? minimizer or compute styles?
Thanks,
hamed
You need to give more details as to what you want
to do, how you want to store it, how you want to calculate
it, before good advice can be given. There is no code
in LAMMPS for 2nd derivatives of potentials. You might
want to look at the GULP code which does do analytic
2nd derivatives as I recall.
Steve
I want use the numerical methods (finite difference - little displacement of atoms) to compute 2nd derivatives of potential.
I wrote this code. but my code use the lammps as external library. The code get coordination and after each displacement (in 3 dir), forces are computed. It was simple!
but I wonder implementation of method in lammps as a class is possible? and how?
because the method should run the lammps after each displacement.
Thanks,
hamed
You need to give more details as to what you want
to do, how you want to store it, how you want to calculate
it, before good advice can be given. There is no code
in LAMMPS for 2nd derivatives of potentials. You might
want to look at the GULP code which does do analytic
2nd derivatives as I recall.
Steve
I want use the numerical methods (finite difference - little displacement of
atoms) to compute 2nd derivatives of potential.
I wrote this code. but my code use the lammps as external library. The code
get coordination and after each displacement (in 3 dir), forces are
computed. It was simple!but I wonder implementation of method in lammps as a class is possible?
sure.
and how?
because the method should run the lammps after each displacement.
the best way to do this would be as a command similar to "neb" in the
REPLICA package as it also allows to implement an additional level of
parallelism since individual perturbations can be parallelized over
and the whole thing implemented in a manager/worker paradigm.
axel.