[ase-users] lammps.py forces rotation matrix [SEC=UNCLASSIFIED]

[Paul White]

Hello,

I was just writing an eam potential in ASE and comparing the results
from lammps using lammps.py but noticed the forces are different. It
seems lammps.py applies a rotation matrix to the forces to convert them
from lammps to ASE. I cannot seem to find any mention in the
documentation for ASE as to why the forces should be different.

Can someone explain to me what this transformation does and why in
lammps.py ?

forces_atoms = np.array( [np.dot(np.array(f),rotation_lammps2ase) for f
in forces] )

Thanks

Paul White
DSTO


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