|From:||Johannes P. Dürholt <johannes.duerholt@...455...>|
|Date:||Sat, 2 Dec 2017 19:43:36 +0100|
I want to implement the computation of a finite difference based Hessian in LAMMPS. My Idea is to write a new fix. The fix should use the methods initial_integrate and final_integrate. In the initial_integrate method the an atoms coordinate is displaced, and in the final_integrate method the actual finite differencing should be done. By storing the current atom and coordinate (x,y or z) as private variables of the fix class, it is always known which is the next atom to process.
Since this is the first time I write an extension to LAMMPS I want to ask two questions:
-- Johannes P. Dürholt Computational Materials Chemistry Group Chair of Inorganic Chemistry II, NC 02/32 Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Germany Tel.: +49-234-32-24372 E-mail: johannes.duerholt@...455...