Greeting dear LAMMPS developers,
I wanted to ask a question about modifying the orignal LAMMPS code for harmonic bond such that harmonic style could be modified to intake a symmetric tensor that defines k_xx, k_yy, k_zz, k_xy. k_xz and k_yz along with some other specific value. is it possible to achive this simply by changing bond style only by creating a new bond style or do I also have to modify the the respective pair_style along with this which I will use this bond_style with? and how much modification as a general guess would include to achive something like this.
Thank you so much for your reply.
First off, please make certain you choose the category correctly. Asking about LAMMPS development has nothing to do with the Materials Project. I have corrected this for you this time, since all first posts must be moderated (as an anti-spam protection).
This is a different model, so it should become a new bond style (e.g. names “tensor” or “harmonic/tensor”). But you can use an existing bond style as a template and modify it as needed.
No.
There is plenty of information about Modifying and Extending LAMMPS in the LAMMPS manual.
There are some commented examples for writing new styles here (not yet with and explicit example for bond styles, but most of the information is transferabled).
I apologize for the incorrect category and Thank you so much for the reply Mr. Akohlmey.
Best wishes