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.
Loading
Please sign in to comment