Merge pull request #1132 from martok/meam-init (e4d4f3a7) · Commits · 郑智淋 / lammps

src/USER-MEAMC/meam_dens_init.cpp

+2 −3

Original line number	Diff line number	Diff line
		@@ -101,7 +101,7 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
		double xjtmp, yjtmp, zjtmp, delxik, delyik, delzik, rik2 /,rik/;
		double xktmp, yktmp, zktmp, delxjk, delyjk, delzjk, rjk2 /,rjk/;
		double xik, xjk, sij, fcij, sfcij, dfcij, sikj, dfikj, cikj;
		double Cmin, Cmax, delc, /ebound,/ rbound, a, coef1, coef2;
		double Cmin, Cmax, delc, /ebound,/ a, coef1, coef2;
		double dCikj;
		double rnorm, fc, dfc, drinv;

		@@ -129,6 +129,7 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
		rij2 = delxij * delxij + delyij * delyij + delzij * delzij;
		rij = sqrt(rij2);

		const double rbound = this->ebound_meam[elti][eltj] * rij2;
		if (rij > this->rc_meam) {
		fcij = 0.0;
		dfcij = 0.0;
		@@ -138,7 +139,6 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
		sij = 1.0;

		// if rjk2 > ebound*rijsq, atom k is definitely outside the ellipse
		const double rbound = this->ebound_meam[elti][eltj] * rij2;
		for (kn = 0; kn < numneigh_full; kn++) {
		k = firstneigh_full[kn];
		eltk = fmap[type[k]];
		@@ -193,7 +193,6 @@ MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair, double**
		if (iszero(sfcij) \|\| iszero(sfcij - 1.0))
		goto LABEL_100;

		rbound = this->ebound_meam[elti][eltj] * rij2;
		for (kn = 0; kn < numneigh_full; kn++) {
		k = firstneigh_full[kn];
		if (k == j) continue;

+1 −1

Original line number	Diff line number	Diff line
		@@ -87,7 +87,7 @@ MEAM::dG_gam(const double gamma, const int ibar, double& dG) const
		// e.g. gsmooth_factor is 99, {:
		// gsmooth_switchpoint = -0.99
		// G = 0.01(-0.99/gamma)*99
		double G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
		G = 1 / (gsmooth_factor + 1) * pow((gsmooth_switchpoint / gamma), gsmooth_factor);
		G = sqrt(G);
		dG = -gsmooth_factor * G / (2.0 * gamma);
		return G;

+13 −0

Original line number	Diff line number	Diff line
		@@ -34,6 +34,19 @@ MEAM::MEAM(Memory* mem)

		maxneigh = 0;
		scrfcn = dscrfcn = fcpair = NULL;

		neltypes = 0;
		for (int i = 0; i < maxelt; i++) {
		Omega_meam[i] = Z_meam[i] = A_meam[i] = rho0_meam[i] = beta0_meam[i] =
		beta1_meam[i]= beta2_meam[i] = beta3_meam[i] =
		t0_meam[i] = t1_meam[i] = t2_meam[i] = t3_meam[i] =
		rho_ref_meam[i] = ibar_meam[i] = ielt_meam[i] = 0.0;
		for (int j = 0; j < maxelt; j++) {
		lattce_meam[i][j] = FCC;
		Ec_meam[i][j] = re_meam[i][j] = alpha_meam[i][j] = delta_meam[i][j] = Ec_meam[i][j] = ebound_meam[i][j] = attrac_meam[i][j] = repuls_meam[i][j] = 0.0;
		nn2_meam[i][j] = zbl_meam[i][j] = eltind[i][j] = 0;
		}
		}
		}

		MEAM::~MEAM()

+5 −4

Original line number	Diff line number	Diff line
		@@ -206,7 +206,7 @@ void PairMEAMC::settings(int narg, char */arg*/)

		void PairMEAMC::coeff(int narg, char **arg)
		{
		int i,j,m,n;
		int m,n;

		if (!allocated) allocate();

		@@ -222,7 +222,7 @@ void PairMEAMC::coeff(int narg, char **arg)
		// elements = list of unique element names

		if (nelements) {
		for (i = 0; i < nelements; i++) delete [] elements[i];
		for (int i = 0; i < nelements; i++) delete [] elements[i];
		delete [] elements;
		delete [] mass;
		}
		@@ -231,7 +231,7 @@ void PairMEAMC::coeff(int narg, char **arg)
		elements = new char*[nelements];
		mass = new double[nelements];

		for (i = 0; i < nelements; i++) {
		for (int i = 0; i < nelements; i++) {
		n = strlen(arg[i+3]) + 1;
		elements[i] = new char[n];
		strcpy(elements[i],arg[i+3]);
		@@ -247,8 +247,9 @@ void PairMEAMC::coeff(int narg, char **arg)
		// read args that map atom types to MEAM elements
		// map[i] = which element the Ith atom type is, -1 if not mapped

		for (i = 4 + nelements; i < narg; i++) {
		for (int i = 4 + nelements; i < narg; i++) {
		m = i - (4+nelements) + 1;
		int j;
		for (j = 0; j < nelements; j++)
		if (strcmp(arg[i],elements[j]) == 0) break;
		if (j < nelements) map[m] = j;