Move rho/gamma arrays to fields of MEAM, remove arguments and arrdim macros (29e60fa5) · Commits · 郑智淋 / lammps

src/USER-MEAMC/meam.h

+35 −31

Original line number	Diff line number	Diff line
		@@ -12,12 +12,8 @@ typedef enum { FCC, BCC, HCP, DIM, DIA, B1, C11, L12, B2 } lattice_t;

		class MEAM {
		public:
		MEAM(Memory *mem) :
		memory(mem) {};

		~MEAM() {
		meam_cleanup();
		}
		MEAM(Memory *mem);
		~MEAM();
		private:
		Memory *&memory;

		@@ -102,14 +98,29 @@ class MEAM {

		int nr, nrar;
		double dr, rdrar;

		public:
		int nmax;
		double rho,rho0,rho1,rho2,rho3,frhop;
		double gamma,dgamma1,dgamma2,dgamma3,*arho2b;
		double arho1,arho2,arho3,arho3b,t_ave,tsq_ave;

		int maxneigh;
		double scrfcn,dscrfcn,*fcpair;
		protected:
		void meam_checkindex(int, int, int, int, int);
		void G_gam(double, int, double, double, int);
		void dG_gam(double, int, double, double, double);
		void getscreen(int, int, double, double, double, double, int, int, int, int, int, int, int);
		void screen(int, int, int, double, double, double, int, int, int, int, int*);
		void calc_rho1(int, int, int, int, int, double, int, int, double, double, double, double, double, double, double, double, double, double);
		void dsij(int, int, int, int, int, int, double, double, double, int, int, int, double, double, double*);
		void getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair,
		double** x, int numneigh, int* firstneigh, int numneigh_full,
		int* firstneigh_full, int ntype, int* type, int* fmap);
		void screen(int i, int j, double** x, double rijsq, double* sij,
		int numneigh_full, int* firstneigh_full, int ntype, int* type, int* fmap);
		void calc_rho1(int i, int ntype, int* type, int* fmap, double** x,
		int numneigh, int* firstneigh, double* scrfcn, double* fcpair);
		void dsij(int i, int j, int k, int jn, int numneigh, double rij2,
		double* dsij1, double* dsij2, int ntype, int* type, int* fmap, double** x,
		double* scrfcn, double* fcpair);
		void fcut(double, double*);
		void dfcut(double, double, double);
		void dCfunc(double, double, double, double*);
		@@ -133,9 +144,19 @@ class MEAM {
		void meam_setup_global(int, int, double, int, double, double, double, double, double, double, double, double, double, double, double, double, double, double, int*);
		void meam_setup_param(int, double, int, int, int*);
		void meam_setup_done(double*);
		void meam_dens_init(int, int, int, int, int, double, int, int, int, int, double, double, double, double, double, double, double, double, double, double, double, int);
		void meam_dens_final(int, int, int, int, int, double, double, int, int, int, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, int);
		void meam_force(int, int, int, int, int, int, double, double, int, int, int, double, int, int, int, int, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, double, int*);
		void meam_dens_setup(int, int, int);
		void meam_dens_init(int* i, int* ntype, int* type, int* fmap, double** x,
		int* numneigh, int* firstneigh, int* numneigh_full,
		int* firstneigh_full, int fnoffset, int* errorflag);
		void meam_dens_final(int* nlocal, int* eflag_either, int* eflag_global,
		int* eflag_atom, double* eng_vdwl, double* eatom, int* ntype,
		int* type, int* fmap, int* errorflag);
		void meam_force(int* iptr, int* eflag_either, int* eflag_global,
		int* eflag_atom, int* vflag_atom, double* eng_vdwl, double* eatom,
		int* ntype, int* type, int* fmap, double** x, int* numneigh,
		int* firstneigh, int* numneigh_full, int* firstneigh_full,
		int fnoffset, double f, double vatom,
		int* errorflag);
		void meam_cleanup();
		};

		@@ -165,25 +186,8 @@ Fortran Array Semantics in C.
		(or be used with 0-based indexing)
		*/

		// we receive a pointer to the first element, and F dimensions is ptr(a,b,c)
		// we know c data structure is ptr[c][b][a]
		#define arrdim2v(ptr, a, b) \
		const int DIM1__##ptr = a; \
		const int DIM2__##ptr = b; \
		(void)(DIM1__##ptr); \
		(void)(DIM2__##ptr);
		#define arrdim3v(ptr, a, b, c) \
		const int DIM1__##ptr = a; \
		const int DIM2__##ptr = b; \
		const int DIM3__##ptr = c; \
		(void)(DIM1__##ptr); (void)(DIM2__##ptr; (void)(DIM3__##ptr);

		// access data with same index as used in fortran (1-based)
		#define arr1v(ptr, i) ptr[i - 1]
		#define arr2v(ptr, i, j) ptr[(DIM1__##ptr) * (j - 1) + (i - 1)]
		#define arr3v(ptr, i, j, k) \
		ptr[(i - 1) + (j - 1) * (DIM1__##ptr) + \
		(k - 1) * (DIM1__##ptr) * (DIM2__##ptr)]
		};
		#define arr2v(ptr, i, j) ptr[j - 1][i - 1]

		#endif

src/USER-MEAMC/meam_dens_final.cpp

+54 −67

Original line number	Diff line number	Diff line
		@@ -21,23 +21,10 @@ using namespace LAMMPS_NS;
		//

		void
		MEAM::meam_dens_final(int* nlocal, int* nmax, int* eflag_either, int* eflag_global,
		MEAM::meam_dens_final(int* nlocal, int* eflag_either, int* eflag_global,
		int* eflag_atom, double* eng_vdwl, double* eatom, int* ntype,
		int* type, int* fmap, double* Arho1, double* Arho2,
		double* Arho2b, double* Arho3, double* Arho3b, double* t_ave,
		double* tsq_ave, double* Gamma, double* dGamma1,
		double* dGamma2, double* dGamma3, double* rho, double* rho0,
		double* rho1, double* rho2, double* rho3, double* fp,
		int* errorflag)
		int* type, int* fmap, int* errorflag)
		{

		arrdim2v(Arho1, 3, *nmax);
		arrdim2v(Arho2, 6, *nmax);
		arrdim2v(Arho3, 10, *nmax);
		arrdim2v(Arho3b, 3, *nmax);
		arrdim2v(t_ave, 3, *nmax);
		arrdim2v(tsq_ave, 3, *nmax);

		int i, elti;
		int m;
		double rhob, G, dG, Gbar, dGbar, gam, shp[3 + 1], Z;
		@@ -49,23 +36,23 @@ MEAM::meam_dens_final(int* nlocal, int* nmax, int* eflag_either, int* eflag_glob
		elti = arr1v(fmap, arr1v(type, i));
		if (elti > 0) {
		arr1v(rho1, i) = 0.0;
		arr1v(rho2, i) = -1.0 / 3.0 * arr1v(Arho2b, i) * arr1v(Arho2b, i);
		arr1v(rho2, i) = -1.0 / 3.0 * arr1v(arho2b, i) * arr1v(arho2b, i);
		arr1v(rho3, i) = 0.0;
		for (m = 1; m <= 3; m++) {
		arr1v(rho1, i) =
		arr1v(rho1, i) + arr2v(Arho1, m, i) * arr2v(Arho1, m, i);
		arr1v(rho1, i) + arr2v(arho1, m, i) * arr2v(arho1, m, i);
		arr1v(rho3, i) = arr1v(rho3, i) -
		3.0 / 5.0 * arr2v(Arho3b, m, i) * arr2v(Arho3b, m, i);
		3.0 / 5.0 * arr2v(arho3b, m, i) * arr2v(arho3b, m, i);
		}
		for (m = 1; m <= 6; m++) {
		arr1v(rho2, i) =
		arr1v(rho2, i) +
		this->v2D[m] * arr2v(Arho2, m, i) * arr2v(Arho2, m, i);
		this->v2D[m] * arr2v(arho2, m, i) * arr2v(arho2, m, i);
		}
		for (m = 1; m <= 10; m++) {
		arr1v(rho3, i) =
		arr1v(rho3, i) +
		this->v3D[m] * arr2v(Arho3, m, i) * arr2v(Arho3, m, i);
		this->v3D[m] * arr2v(arho3, m, i) * arr2v(arho3, m, i);
		}

		if (arr1v(rho0, i) > 0.0) {
		@@ -84,17 +71,17 @@ MEAM::meam_dens_final(int* nlocal, int* nmax, int* eflag_either, int* eflag_glob
		}
		}

		arr1v(Gamma, i) = arr2v(t_ave, 1, i) * arr1v(rho1, i) +
		arr1v(gamma, i) = arr2v(t_ave, 1, i) * arr1v(rho1, i) +
		arr2v(t_ave, 2, i) * arr1v(rho2, i) +
		arr2v(t_ave, 3, i) * arr1v(rho3, i);

		if (arr1v(rho0, i) > 0.0) {
		arr1v(Gamma, i) = arr1v(Gamma, i) / (arr1v(rho0, i) * arr1v(rho0, i));
		arr1v(gamma, i) = arr1v(gamma, i) / (arr1v(rho0, i) * arr1v(rho0, i));
		}

		Z = this->Z_meam[elti];

		G_gam(arr1v(Gamma, i), this->ibar_meam[elti],
		G_gam(arr1v(gamma, i), this->ibar_meam[elti],
		this->gsmooth_factor, &G, errorflag);
		if (*errorflag != 0)
		return;
		@@ -140,33 +127,33 @@ MEAM::meam_dens_final(int* nlocal, int* nmax, int* eflag_either, int* eflag_glob
		rhob = arr1v(rho, i) / rho_bkgd;
		denom = 1.0 / rho_bkgd;

		dG_gam(arr1v(Gamma, i), this->ibar_meam[elti],
		dG_gam(arr1v(gamma, i), this->ibar_meam[elti],
		this->gsmooth_factor, &G, &dG);

		arr1v(dGamma1, i) = (G - 2 * dG * arr1v(Gamma, i)) * denom;
		arr1v(dgamma1, i) = (G - 2 * dG * arr1v(gamma, i)) * denom;

		if (!iszero(arr1v(rho0, i))) {
		arr1v(dGamma2, i) = (dG / arr1v(rho0, i)) * denom;
		arr1v(dgamma2, i) = (dG / arr1v(rho0, i)) * denom;
		} else {
		arr1v(dGamma2, i) = 0.0;
		arr1v(dgamma2, i) = 0.0;
		}

		// dGamma3 is nonzero only if we are using the "mixed" rule for
		// dgamma3 is nonzero only if we are using the "mixed" rule for
		// computing t in the reference system (which is not correct, but
		// included for backward compatibility
		if (this->mix_ref_t == 1) {
		arr1v(dGamma3, i) = arr1v(rho0, i) * G * dGbar / (Gbar * Z * Z) * denom;
		arr1v(dgamma3, i) = arr1v(rho0, i) * G * dGbar / (Gbar * Z * Z) * denom;
		} else {
		arr1v(dGamma3, i) = 0.0;
		arr1v(dgamma3, i) = 0.0;
		}

		B = this->A_meam[elti] * this->Ec_meam[elti][elti];

		if (!iszero(rhob)) {
		if (this->emb_lin_neg == 1 && rhob <= 0) {
		arr1v(fp, i) = -B;
		arr1v(frhop, i) = -B;
		} else {
		arr1v(fp, i) = B * (log(rhob) + 1.0);
		arr1v(frhop, i) = B * (log(rhob) + 1.0);
		}
		if (*eflag_either != 0) {
		if (*eflag_global != 0) {
		@@ -186,9 +173,9 @@ MEAM::meam_dens_final(int* nlocal, int* nmax, int* eflag_either, int* eflag_glob
		}
		} else {
		if (this->emb_lin_neg == 1) {
		arr1v(fp, i) = -B;
		arr1v(frhop, i) = -B;
		} else {
		arr1v(fp, i) = B;
		arr1v(frhop, i) = B;
		}
		}
		}
		@@ -198,38 +185,38 @@ MEAM::meam_dens_final(int* nlocal, int* nmax, int* eflag_either, int* eflag_glob
		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void
		MEAM::G_gam(double Gamma, int ibar, double gsmooth_factor, double* G, int* errorflag)
		MEAM::G_gam(double gamma, int ibar, double gsmooth_factor, double* G, int* errorflag)
		{
		// Compute G(Gamma) based on selection flag ibar:
		// 0 => G = sqrt(1+Gamma)
		// 1 => G = exp(Gamma/2)
		// Compute G(gamma) based on selection flag ibar:
		// 0 => G = sqrt(1+gamma)
		// 1 => G = exp(gamma/2)
		// 2 => not implemented
		// 3 => G = 2/(1+exp(-Gamma))
		// 4 => G = sqrt(1+Gamma)
		// -5 => G = +-sqrt(abs(1+Gamma))
		// 3 => G = 2/(1+exp(-gamma))
		// 4 => G = sqrt(1+gamma)
		// -5 => G = +-sqrt(abs(1+gamma))

		double gsmooth_switchpoint;
		if (ibar == 0 \|\| ibar == 4) {
		gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor + 1);
		if (Gamma < gsmooth_switchpoint) {
		if (gamma < gsmooth_switchpoint) {
		// e.g. gsmooth_factor is 99, {:
		// gsmooth_switchpoint = -0.99
		// G = 0.01(-0.99/Gamma)*99
		// G = 0.01(-0.99/gamma)*99
		G = 1 / (gsmooth_factor + 1)
		pow((gsmooth_switchpoint / Gamma), gsmooth_factor);
		pow((gsmooth_switchpoint / gamma), gsmooth_factor);
		G = sqrt(G);
		} else {
		*G = sqrt(1.0 + Gamma);
		*G = sqrt(1.0 + gamma);
		}
		} else if (ibar == 1) {
		*G = MathSpecial::fm_exp(Gamma / 2.0);
		*G = MathSpecial::fm_exp(gamma / 2.0);
		} else if (ibar == 3) {
		*G = 2.0 / (1.0 + exp(-Gamma));
		*G = 2.0 / (1.0 + exp(-gamma));
		} else if (ibar == -5) {
		if ((1.0 + Gamma) >= 0) {
		*G = sqrt(1.0 + Gamma);
		if ((1.0 + gamma) >= 0) {
		*G = sqrt(1.0 + gamma);
		} else {
		*G = -sqrt(-1.0 - Gamma);
		*G = -sqrt(-1.0 - gamma);
		}
		} else {
		*errorflag = 1;
		@@ -239,43 +226,43 @@ MEAM::G_gam(double Gamma, int ibar, double gsmooth_factor, double* G, int* error
		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void
		MEAM::dG_gam(double Gamma, int ibar, double gsmooth_factor, double* G, double* dG)
		MEAM::dG_gam(double gamma, int ibar, double gsmooth_factor, double* G, double* dG)
		{
		// Compute G(Gamma) and dG(gamma) based on selection flag ibar:
		// 0 => G = sqrt(1+Gamma)
		// 1 => G = MathSpecial::fm_exp(Gamma/2)
		// Compute G(gamma) and dG(gamma) based on selection flag ibar:
		// 0 => G = sqrt(1+gamma)
		// 1 => G = MathSpecial::fm_exp(gamma/2)
		// 2 => not implemented
		// 3 => G = 2/(1+MathSpecial::fm_exp(-Gamma))
		// 4 => G = sqrt(1+Gamma)
		// -5 => G = +-sqrt(abs(1+Gamma))
		// 3 => G = 2/(1+MathSpecial::fm_exp(-gamma))
		// 4 => G = sqrt(1+gamma)
		// -5 => G = +-sqrt(abs(1+gamma))
		double gsmooth_switchpoint;

		if (ibar == 0 \|\| ibar == 4) {
		gsmooth_switchpoint = -gsmooth_factor / (gsmooth_factor + 1);
		if (Gamma < gsmooth_switchpoint) {
		if (gamma < gsmooth_switchpoint) {
		// e.g. gsmooth_factor is 99, {:
		// gsmooth_switchpoint = -0.99
		// G = 0.01(-0.99/Gamma)*99
		// G = 0.01(-0.99/gamma)*99
		G = 1 / (gsmooth_factor + 1)
		pow((gsmooth_switchpoint / Gamma), gsmooth_factor);
		pow((gsmooth_switchpoint / gamma), gsmooth_factor);
		G = sqrt(G);
		dG = -gsmooth_factor G / (2.0 Gamma);
		dG = -gsmooth_factor G / (2.0 gamma);
		} else {
		*G = sqrt(1.0 + Gamma);
		*G = sqrt(1.0 + gamma);
		dG = 1.0 / (2.0 *G);
		}
		} else if (ibar == 1) {
		*G = MathSpecial::fm_exp(Gamma / 2.0);
		*G = MathSpecial::fm_exp(gamma / 2.0);
		dG = G / 2.0;
		} else if (ibar == 3) {
		*G = 2.0 / (1.0 + MathSpecial::fm_exp(-Gamma));
		*G = 2.0 / (1.0 + MathSpecial::fm_exp(-gamma));
		dG = G * (2.0 - *G) / 2;
		} else if (ibar == -5) {
		if ((1.0 + Gamma) >= 0) {
		*G = sqrt(1.0 + Gamma);
		if ((1.0 + gamma) >= 0) {
		*G = sqrt(1.0 + gamma);
		dG = 1.0 / (2.0 *G);
		} else {
		*G = -sqrt(-1.0 - Gamma);
		*G = -sqrt(-1.0 - gamma);
		dG = -1.0 / (2.0 *G);
		}
		}

src/USER-MEAMC/meam_dens_init.cpp

+93 −36

Original line number	Diff line number	Diff line
		@@ -3,6 +3,85 @@
		#include "math_special.h"

		using namespace LAMMPS_NS;


		void
		MEAM::meam_dens_setup(int atom_nmax, int nall, int n_neigh)
		{
		int i, j;

		// grow local arrays if necessary

		if (atom_nmax > nmax) {
		memory->destroy(rho);
		memory->destroy(rho0);
		memory->destroy(rho1);
		memory->destroy(rho2);
		memory->destroy(rho3);
		memory->destroy(frhop);
		memory->destroy(gamma);
		memory->destroy(dgamma1);
		memory->destroy(dgamma2);
		memory->destroy(dgamma3);
		memory->destroy(arho2b);
		memory->destroy(arho1);
		memory->destroy(arho2);
		memory->destroy(arho3);
		memory->destroy(arho3b);
		memory->destroy(t_ave);
		memory->destroy(tsq_ave);

		nmax = atom_nmax;

		memory->create(rho,nmax,"pair:rho");
		memory->create(rho0,nmax,"pair:rho0");
		memory->create(rho1,nmax,"pair:rho1");
		memory->create(rho2,nmax,"pair:rho2");
		memory->create(rho3,nmax,"pair:rho3");
		memory->create(frhop,nmax,"pair:frhop");
		memory->create(gamma,nmax,"pair:gamma");
		memory->create(dgamma1,nmax,"pair:dgamma1");
		memory->create(dgamma2,nmax,"pair:dgamma2");
		memory->create(dgamma3,nmax,"pair:dgamma3");
		memory->create(arho2b,nmax,"pair:arho2b");
		memory->create(arho1,nmax,3,"pair:arho1");
		memory->create(arho2,nmax,6,"pair:arho2");
		memory->create(arho3,nmax,10,"pair:arho3");
		memory->create(arho3b,nmax,3,"pair:arho3b");
		memory->create(t_ave,nmax,3,"pair:t_ave");
		memory->create(tsq_ave,nmax,3,"pair:tsq_ave");
		}

		if (n_neigh > maxneigh) {
		memory->destroy(scrfcn);
		memory->destroy(dscrfcn);
		memory->destroy(fcpair);
		maxneigh = n_neigh;
		memory->create(scrfcn,maxneigh,"pair:scrfcn");
		memory->create(dscrfcn,maxneigh,"pair:dscrfcn");
		memory->create(fcpair,maxneigh,"pair:fcpair");
		}

		// zero out local arrays

		for (i = 0; i < nall; i++) {
		rho0[i] = 0.0;
		arho2b[i] = 0.0;
		arho1[i][0] = arho1[i][1] = arho1[i][2] = 0.0;
		for (j = 0; j < 6; j++) arho2[i][j] = 0.0;
		for (j = 0; j < 10; j++) arho3[i][j] = 0.0;
		arho3b[i][0] = arho3b[i][1] = arho3b[i][2] = 0.0;
		t_ave[i][0] = t_ave[i][1] = t_ave[i][2] = 0.0;
		tsq_ave[i][0] = tsq_ave[i][1] = tsq_ave[i][2] = 0.0;
		}
		}







		// Extern "C" declaration has the form:
		//
		// void meam_dens_init_(int , int , int , double , int , int , int *,
		@@ -22,34 +101,27 @@ using namespace LAMMPS_NS;
		//

		void
		MEAM::meam_dens_init(int* i, int* nmax, int* ntype, int* type, int* fmap, double* x,
		MEAM::meam_dens_init(int* i, int* ntype, int* type, int* fmap, double** x,
		int* numneigh, int* firstneigh, int* numneigh_full,
		int* firstneigh_full, double* scrfcn, double* dscrfcn,
		double* fcpair, double* rho0, double* arho1, double* arho2,
		double* arho2b, double* arho3, double* arho3b, double* t_ave,
		double* tsq_ave, int* errorflag)
		int* firstneigh_full, int fnoffset, int* errorflag)
		{
		*errorflag = 0;

		// Compute screening function and derivatives
		getscreen(i, nmax, scrfcn, dscrfcn, fcpair, x, *numneigh, firstneigh,
		getscreen(i, &scrfcn[fnoffset], &dscrfcn[fnoffset], &fcpair[fnoffset], x, numneigh, firstneigh,
		numneigh_full, firstneigh_full, ntype, type, fmap);

		// Calculate intermediate density terms to be communicated
		calc_rho1(i, nmax, ntype, type, fmap, x, numneigh, firstneigh, scrfcn,
		fcpair, rho0, arho1, arho2, arho2b, arho3, arho3b, t_ave, tsq_ave);
		calc_rho1(i, ntype, type, fmap, x, *numneigh, firstneigh, &scrfcn[fnoffset], &fcpair[fnoffset]);
		}

		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void
		MEAM::getscreen(int i, int nmax, double* scrfcn, double* dscrfcn, double* fcpair,
		double* x, int numneigh, int* firstneigh, int numneigh_full,
		MEAM::getscreen(int i, double* scrfcn, double* dscrfcn, double* fcpair,
		double** x, int numneigh, int* firstneigh, int numneigh_full,
		int* firstneigh_full, int ntype, int* type, int* fmap)
		{

		arrdim2v(x, 3, nmax);

		int jn, j, kn, k;
		int elti, eltj, eltk;
		double xitmp, yitmp, zitmp, delxij, delyij, delzij, rij2, rij;
		@@ -92,8 +164,7 @@ MEAM::getscreen(int i, int nmax, double* scrfcn, double* dscrfcn, double* fcpair
		sij = 0.0;
		} else {
		rnorm = (this->rc_meam - rij) * drinv;
		screen(i, j, nmax, x, rij2, &sij, numneigh_full, firstneigh_full,
		ntype, type, fmap);
		screen(i, j, x, rij2, &sij, numneigh_full, firstneigh_full, ntype, type, fmap);
		dfcut(rnorm, &fc, &dfc);
		fcij = fc;
		dfcij = dfc * drinv;
		@@ -170,19 +241,9 @@ MEAM::getscreen(int i, int nmax, double* scrfcn, double* dscrfcn, double* fcpair
		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void
		MEAM::calc_rho1(int i, int nmax, int ntype, int* type, int* fmap, double* x,
		int numneigh, int* firstneigh, double* scrfcn, double* fcpair,
		double* rho0, double* arho1, double* arho2, double* arho2b,
		double* arho3, double* arho3b, double* t_ave, double* tsq_ave)
		MEAM::calc_rho1(int i, int ntype, int* type, int* fmap, double** x,
		int numneigh, int* firstneigh, double* scrfcn, double* fcpair)
		{
		arrdim2v(x, 3, nmax);
		arrdim2v(arho1, 3, nmax);
		arrdim2v(arho2, 6, nmax);
		arrdim2v(arho3, 10, nmax);
		arrdim2v(arho3b, 3, nmax);
		arrdim2v(t_ave, 3, nmax);
		arrdim2v(tsq_ave, 3, nmax);

		int jn, j, m, n, p, elti, eltj;
		int nv2, nv3;
		double xtmp, ytmp, ztmp, delij[3 + 1], rij2, rij, sij;
		@@ -302,7 +363,7 @@ MEAM::calc_rho1(int i, int nmax, int ntype, int* type, int* fmap, double* x,
		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void
		MEAM::screen(int i, int j, int nmax, double* x, double rijsq, double* sij,
		MEAM::screen(int i, int j, double** x, double rijsq, double* sij,
		int numneigh_full, int* firstneigh_full, int ntype, int* type, int* fmap)
		// Screening function
		// Inputs: i = atom 1 id (integer)
		@@ -310,11 +371,7 @@ MEAM::screen(int i, int j, int nmax, double* x, double rijsq, double* sij,
		// rijsq = squared distance between i and j
		// Outputs: sij = screening function
		{

		arrdim2v(x, 3, nmax)

		int k,
		nk /,m/;
		int k, nk /,m/;
		int elti, eltj, eltk;
		double delxik, delyik, delzik;
		double delxjk, delyjk, delzjk;
		@@ -375,8 +432,8 @@ MEAM::screen(int i, int j, int nmax, double* x, double rijsq, double* sij,
		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void
		MEAM::dsij(int i, int j, int k, int jn, int nmax, int numneigh, double rij2,
		double* dsij1, double* dsij2, int ntype, int* type, int* fmap, double* x,
		MEAM::dsij(int i, int j, int k, int jn, int numneigh, double rij2,
		double* dsij1, double* dsij2, int ntype, int* type, int* fmap, double** x,
		double* scrfcn, double* fcpair)
		{
		// Inputs: i,j,k = id's of 3 atom triplet
		@@ -385,7 +442,7 @@ MEAM::dsij(int i, int j, int k, int jn, int nmax, int numneigh, double rij2,
		// Outputs: dsij1 = deriv. of sij w.r.t. rik
		// dsij2 = deriv. of sij w.r.t. rjk

		arrdim2v(x, 3, nmax) int elti, eltj, eltk;
		int elti, eltj, eltk;
		double rik2, rjk2;

		double dxik, dyik, dzik;

src/USER-MEAMC/meam_force.cpp

+47 −61

File changed.

Preview size limit exceeded, changes collapsed.

src/USER-MEAMC/meam_impl.cpp

0 → 100644

+64 −0

Original line number	Diff line number	Diff line
		/* ----------------------------------------------------------------------
		LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
		http://lammps.sandia.gov, Sandia National Laboratories
		Steve Plimpton, sjplimp@sandia.gov

		Copyright (2003) Sandia Corporation. Under the terms of Contract
		DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
		certain rights in this software. This software is distributed under
		the GNU General Public License.

		See the README file in the top-level LAMMPS directory.
		------------------------------------------------------------------------- */

		/* ----------------------------------------------------------------------
		Contributing author: Sebastian Hütter (OvGU)
		------------------------------------------------------------------------- */

		#include "meam.h"
		#include "memory.h"

		using namespace LAMMPS_NS;

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

		MEAM::MEAM(Memory *mem) : memory(mem)
		{
		nmax = 0;
		rho = rho0 = rho1 = rho2 = rho3 = frhop = NULL;
		gamma = dgamma1 = dgamma2 = dgamma3 = arho2b = NULL;
		arho1 = arho2 = arho3 = arho3b = t_ave = tsq_ave = NULL;

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

		MEAM::~MEAM()
		{
		meam_cleanup();

		memory->destroy(rho);
		memory->destroy(rho0);
		memory->destroy(rho1);
		memory->destroy(rho2);
		memory->destroy(rho3);
		memory->destroy(frhop);
		memory->destroy(gamma);
		memory->destroy(dgamma1);
		memory->destroy(dgamma2);
		memory->destroy(dgamma3);
		memory->destroy(arho2b);

		memory->destroy(arho1);
		memory->destroy(arho2);
		memory->destroy(arho3);
		memory->destroy(arho3b);
		memory->destroy(t_ave);
		memory->destroy(tsq_ave);

		memory->destroy(scrfcn);
		memory->destroy(dscrfcn);
		memory->destroy(fcpair);
		}

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