include embedding energy term in PairEAM::single() (f1e4f983) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_eam.cpp

+18 −1

Original line number	Diff line number	Diff line
		@@ -43,6 +43,7 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
		nmax = 0;
		rho = NULL;
		fp = NULL;
		need_embed = NULL;
		map = NULL;
		type2frho = NULL;

		@@ -77,6 +78,7 @@ PairEAM::~PairEAM()

		memory->destroy(rho);
		memory->destroy(fp);
		memory->destroy(need_embed);

		if (allocated) {
		memory->destroy(setflag);
		@@ -151,9 +153,11 @@ void PairEAM::compute(int eflag, int vflag)
		if (atom->nmax > nmax) {
		memory->destroy(rho);
		memory->destroy(fp);
		memory->destroy(need_embed);
		nmax = atom->nmax;
		memory->create(rho,nmax,"pair:rho");
		memory->create(fp,nmax,"pair:fp");
		memory->create(need_embed,nmax,"pair:need_embed");
		}

		double **x = atom->x;
		@@ -230,6 +234,7 @@ void PairEAM::compute(int eflag, int vflag)
		p = MIN(p,1.0);
		coeff = frho_spline[type2frho[type[i]]][m];
		fp[i] = (coeff[0]p + coeff[1])p + coeff[2];
		need_embed[i] = 1;
		if (eflag) {
		phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];
		if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
		@@ -802,6 +807,18 @@ double PairEAM::single(int i, int j, int itype, int jtype,
		double r,p,rhoip,rhojp,z2,z2p,recip,phi,phip,psip;
		double *coeff;

		if (need_embed[i]) {
		p = rho[i]*rdrho + 1.0;
		m = static_cast<int> (p);
		m = MAX(1,MIN(m,nrho-1));
		p -= m;
		p = MIN(p,1.0);
		coeff = frho_spline[type2frho[itype]][m];
		phi = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];
		if (rho[i] > rhomax) phi += fp[i] * (rho[i]-rhomax);
		need_embed[i] = 0;
		} else phi = 0.0;

		r = sqrt(rsq);
		p = r*rdr + 1.0;
		m = static_cast<int> (p);
		@@ -818,7 +835,7 @@ double PairEAM::single(int i, int j, int itype, int jtype,
		z2 = ((coeff[3]p + coeff[4])p + coeff[5])*p + coeff[6];

		recip = 1.0/r;
		phi = z2*recip;
		phi += z2*recip;
		phip = z2precip - phirecip;
		psip = fp[i]rhojp + fp[j]rhoip + phip;
		fforce = -psip*recip;

src/MANYBODY/pair_eam.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -70,6 +70,7 @@ class PairEAM : public Pair {
		// per-atom arrays

		double rho,fp;
		int *need_embed;

		// potentials as file data

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