Hi

If I want to extend lammps with hessian matrix calculator, which style I can use as template? minimizer or compute styles?

Thanks,

hamed

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.