(f1d3637b) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_eam.cpp

+16 −1

Original line number	Diff line number	Diff line
		@@ -85,6 +85,7 @@ PairEAM::~PairEAM()
		type2frho = NULL;
		memory->destroy(type2rhor);
		memory->destroy(type2z2r);
		memory->destroy(scale);
		}

		if (funcfl) {
		@@ -280,6 +281,7 @@ void PairEAM::compute(int eflag, int vflag)
		// psip needs both fp[i] and fp[j] terms since r_ij appears in two
		// terms of embed eng: Fi(sum rho_ij) and Fj(sum rho_ji)
		// hence embed' = Fi(sum rho_ij) rhojp + Fj(sum rho_ji) rhoip
		// scale factor can be applied by thermodynamic integration

		coeff = rhor_spline[type2rhor[itype][jtype]][m];
		rhoip = (coeff[0]p + coeff[1])p + coeff[2];
		@@ -293,7 +295,7 @@ void PairEAM::compute(int eflag, int vflag)
		phi = z2*recip;
		phip = z2precip - phirecip;
		psip = fp[i]rhojp + fp[j]rhoip + phip;
		fpair = -psip*recip;
		fpair = -scale[itype][jtype]psiprecip;

		f[i][0] += delx*fpair;
		f[i][1] += dely*fpair;
		@@ -336,6 +338,7 @@ void PairEAM::allocate()
		type2frho = new int[n+1];
		memory->create(type2rhor,n+1,n+1,"pair:type2rhor");
		memory->create(type2z2r,n+1,n+1,"pair:type2z2r");
		memory->create(scale,n+1,n+1,"pair:scale");
		}

		/* ----------------------------------------------------------------------
		@@ -393,6 +396,7 @@ void PairEAM::coeff(int narg, char **arg)
		atom->set_mass(i,funcfl[ifuncfl].mass);
		count++;
		}
		scale[i][j] = 1.0;
		}
		}

		@@ -423,6 +427,8 @@ double PairEAM::init_one(int i, int j)
		// for funcfl could be multiple files
		// for setfl or fs, just one file

		scale[j][i] = scale[i][j];

		if (funcfl) {
		cutmax = 0.0;
		for (int m = 0; m < nfuncfl; m++)
		@@ -886,3 +892,12 @@ void PairEAM::swap_eam(double fp_caller, double *fp_caller_hold)
		fp = fp_caller;
		*fp_caller_hold = tmp;
		}

		/* ---------------------------------------------------------------------- */

		void PairEAM::extract(const char str, int &dim)
		{
		dim = 2;
		if (strcmp(str,"scale") == 0) return (void *) scale;
		return NULL;
		}

src/MANYBODY/pair_eam.h

+2 −0

Original line number	Diff line number	Diff line
		@@ -54,6 +54,7 @@ class PairEAM : public Pair {
		void init_style();
		double init_one(int, int);
		double single(int, int, int, int, double, double, double, double &);
		void extract(const char , int &);

		virtual int pack_forward_comm(int, int , double , int, int *);
		virtual void unpack_forward_comm(int, int, double *);
		@@ -65,6 +66,7 @@ class PairEAM : public Pair {
		protected:
		int nmax; // allocated size of per-atom arrays
		double cutforcesq;
		double **scale;

		// per-atom arrays

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