remove some dead code and prune argument lists accordingly (22f3db47) · Commits · 郑智淋 / lammps

src/USER-MEAMC/meam.h

+3 −4

Original line number	Diff line number	Diff line
		@@ -219,13 +219,12 @@ public:
		void meam_setup_done(double* cutmax);
		void meam_dens_setup(int atom_nmax, int nall, int n_neigh);
		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);
		int numneigh_full, int* firstneigh_full, int fnoffset);
		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);
		double* eatom, int ntype, int* type, int* fmap, int& errorflag);
		void meam_force(int i, 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);
		int numneigh_full, int* firstneigh_full, int fnoffset, double f, double vatom);
		};

		// Functions we need for compat

+4 −4

Original line number	Diff line number	Diff line
		@@ -5,7 +5,7 @@ using namespace LAMMPS_NS;

		void
		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, int* errorflag)
		double* eatom, int ntype, int* type, int* fmap, int& errorflag)
		{
		int i, elti;
		int m;
		@@ -55,8 +55,8 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_

		Z = this->Z_meam[elti];

		G = G_gam(gamma[i], this->ibar_meam[elti], *errorflag);
		if (*errorflag != 0)
		G = G_gam(gamma[i], this->ibar_meam[elti], errorflag);
		if (errorflag != 0)
		return;
		get_shpfcn(this->lattce_meam[elti][elti], shp);
		if (this->ibar_meam[elti] <= 0) {
		@@ -69,7 +69,7 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_
		gam = (this->t1_meam[elti] * shp[0] + this->t2_meam[elti] * shp[1] + this->t3_meam[elti] * shp[2]) /
		(Z * Z);
		}
		Gbar = G_gam(gam, this->ibar_meam[elti], *errorflag);
		Gbar = G_gam(gam, this->ibar_meam[elti], errorflag);
		}
		rho[i] = rho0[i] * G;

+3 −4

Original line number	Diff line number	Diff line
		@@ -77,11 +77,10 @@ MEAM::meam_dens_setup(int atom_nmax, int nall, int n_neigh)
		}

		void
		MEAM::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)
		MEAM::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)
		{
		*errorflag = 0;

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

+1 −3

Original line number	Diff line number	Diff line
		@@ -8,8 +8,7 @@ using namespace LAMMPS_NS;
		void
		MEAM::meam_force(int i, 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)
		int numneigh_full, int* firstneigh_full, int fnoffset, double f, double vatom)
		{
		int j, jn, k, kn, kk, m, n, p, q;
		int nv2, nv3, elti, eltj, eltk, ind;
		@@ -43,7 +42,6 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
		double dsij1, dsij2, force1, force2;
		double t1i, t2i, t3i, t1j, t2j, t3j;

		*errorflag = 0;
		third = 1.0 / 3.0;
		sixth = 1.0 / 6.0;

+1 −3

Original line number	Diff line number	Diff line
		@@ -607,7 +607,7 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
		double a1, a2;
		double s[3];
		lattice_t lat;
		int Zij1nn, Zij2nn;
		int Zij2nn;
		double rhoa01nn, rhoa02nn;
		double rhoa01, rhoa11, rhoa21, rhoa31;
		double rhoa02, rhoa12, rhoa22, rhoa32;
		@@ -635,8 +635,6 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
		*rho22 = 0.0;
		*rho32 = 0.0;

		Zij1nn = get_Zij(lat);

		if (lat == FCC) {
		rho01 = 12.0 rhoa02;
		rho02 = 12.0 rhoa01;