add missing factor for EAM in OPT package (f9be8b3a) · Commits · 郑智淋 / lammps

src/OPT/pair_eam_opt.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -243,7 +243,7 @@ void PairEAMOpt::eval()
		if (EFLAG) {
		double phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];
		if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
		phi *= scale[type[i]][type[i]];
		phi = scale[type[i]][type[i]] unit_convert_factor;
		if (eflag_global) eng_vdwl += phi;
		if (eflag_atom) eatom[i] += phi;
		}
		@@ -322,7 +322,7 @@ void PairEAMOpt::eval()
		double phi = z2*recip;
		double phip = z2precip - phirecip;
		double psip = fp[i]rhojp + fp[j]rhoip + phip;
		double fpair = -scale_i[jtype]psiprecip;
		double fpair = -scale_i[jtype]psiprecip*unit_convert_factor;

		tmpfx += delx*fpair;
		tmpfy += dely*fpair;
		@@ -333,7 +333,7 @@ void PairEAMOpt::eval()
		ff[j].z -= delz*fpair;
		}

		if (EFLAG) evdwl = scale_i[jtype]*phi;
		if (EFLAG) evdwl = scale_i[jtype]phiunit_convert_factor;

		if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR,
		evdwl,0.0,fpair,delx,dely,delz);