Homec4science

Bugfix: Kronecker term ignored in spline forces.

Description

Bugfix: Kronecker term ignored in spline forces.

The code ignored the kronecker(ktype, 0) or kronecker(ltype, 0)
terms in the contributing terms to NconjtmpI and NconjtmpJ.
The issue was present both in ::bondorder and ::bondorderLJ and
led to energy conservation issues.
It has been fixed by checking for the atom type before entering
the offending calculations and adding clarifying comments.

Details

Committed
Markus Hoehnerbach <hoehnerbach@aices.rwth-aachen.de>May 31 2017, 12:20
Pushed
jungeOct 19 2017, 09:53
Parents
rLAMMPS286d4f2743f8: Merge pull request #506 from lammps/snap
Branches
Unknown
Tags
Unknown

Event Timeline

Markus Hoehnerbach <hoehnerbach@aices.rwth-aachen.de> committed rLAMMPS937cf0b996e5: Bugfix: Kronecker term ignored in spline forces. (authored by Markus Hoehnerbach <hoehnerbach@aices.rwth-aachen.de>).May 31 2017, 12:20