Minor coefficient lookup improvement (14f3deed) · Commits · 郑智淋 / lammps

examples/python/lj-melt-potential.py

+6 −4

Original line number	Diff line number	Diff line
		@@ -18,17 +18,19 @@ class LAMMPSLJCutPotential(object):
		raise Exception("cannot match atom type %s" % name)

		def compute_force(self,rsq,itype,jtype):
		coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]]
		r2inv = 1.0/rsq
		r6inv = r2invr2invr2inv
		lj1 = self.coeff[self.pmap[itype]][self.pmap[jtype]][2]
		lj2 = self.coeff[self.pmap[itype]][self.pmap[jtype]][3]
		lj1 = coeff[2]
		lj2 = coeff[3]
		return (r6inv * (lj1*r6inv - lj2))

		def compute_energy(self,rsq,itype,jtype):
		coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]]
		r2inv = 1.0/rsq
		r6inv = r2invr2invr2inv
		lj3 = self.coeff[self.pmap[itype]][self.pmap[jtype]][4]
		lj4 = self.coeff[self.pmap[itype]][self.pmap[jtype]][5]
		lj3 = coeff[4]
		lj4 = coeff[5]
		return (r6inv * (lj3*r6inv - lj4))

		lammps_pair_style = LAMMPSLJCutPotential()