Merge pull request #842 from martok/meamc-bugfix (db5a6b27) · Commits · 郑智淋 / lammps

src/USER-MEAMC/meam.h

+8 −1

Original line number	Diff line number	Diff line
		@@ -208,7 +208,6 @@ protected:
		void get_sijk(double, int, int, int, double*);
		void get_densref(double, int, int, double, double, double, double, double, double, double, double);
		void interpolate_meam(int);
		double compute_phi(double, int, int);

		public:
		void meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, double* atwt, double* alpha,
		@@ -248,5 +247,13 @@ static inline void setall3d(TYPE (&arr)[maxi][maxj][maxk], const TYPE v) {
		arr[i][j][k] = v;
		}

		// Helper functions

		static inline double fdiv_zero(const double n, const double d) {
		if (iszero(d))
		return 0.0;
		return n / d;
		}

		};
		#endif

src/USER-MEAMC/meam_dens_final.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -33,9 +33,9 @@ MEAM::meam_dens_final(int nlocal, int eflag_either, int eflag_global, int eflag_

		if (rho0[i] > 0.0) {
		if (this->ialloy == 1) {
		t_ave[i][0] = (tsq_ave[i][0] != 0.0 ) ? t_ave[i][0] / tsq_ave[i][0] : 0.0;
		t_ave[i][1] = (tsq_ave[i][1] != 0.0 ) ? t_ave[i][1] / tsq_ave[i][1] : 0.0;
		t_ave[i][0] = (tsq_ave[i][2] != 0.0 ) ? t_ave[i][2] / tsq_ave[i][2] : 0.0;
		t_ave[i][0] = fdiv_zero(t_ave[i][0], tsq_ave[i][0]);
		t_ave[i][1] = fdiv_zero(t_ave[i][1], tsq_ave[i][1]);
		t_ave[i][2] = fdiv_zero(t_ave[i][2], tsq_ave[i][2]);
		} else if (this->ialloy == 2) {
		t_ave[i][0] = this->t1_meam[elti];
		t_ave[i][1] = this->t2_meam[elti];

src/USER-MEAMC/meam_force.cpp

+26 −51

Original line number	Diff line number	Diff line
		@@ -245,31 +245,19 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int

		if (this->ialloy == 1) {

		a1i = 0.0;
		a1j = 0.0;
		a2i = 0.0;
		a2j = 0.0;
		a3i = 0.0;
		a3j = 0.0;
		if (!iszero(tsq_ave[i][0]))
		a1i = drhoa0j * sij / tsq_ave[i][0];
		if (!iszero(tsq_ave[j][0]))
		a1j = drhoa0i * sij / tsq_ave[j][0];
		if (!iszero(tsq_ave[i][1]))
		a2i = drhoa0j * sij / tsq_ave[i][1];
		if (!iszero(tsq_ave[j][1]))
		a2j = drhoa0i * sij / tsq_ave[j][1];
		if (!iszero(tsq_ave[i][2]))
		a3i = drhoa0j * sij / tsq_ave[i][2];
		if (!iszero(tsq_ave[j][2]))
		a3j = drhoa0i * sij / tsq_ave[j][2];

		dt1dr1 = a1i * (t1mj - t1i * t1mj*t1mj);
		dt1dr2 = a1j * (t1mi - t1j * t1mi*t1mi);
		dt2dr1 = a2i * (t2mj - t2i * t2mj*t2mj);
		dt2dr2 = a2j * (t2mi - t2j * t2mi*t2mi);
		dt3dr1 = a3i * (t3mj - t3i * t3mj*t3mj);
		dt3dr2 = a3j * (t3mi - t3j * t3mi*t3mi);
		a1i = fdiv_zero(drhoa0j * sij, tsq_ave[i][0]);
		a1j = fdiv_zero(drhoa0i * sij, tsq_ave[j][0]);
		a2i = fdiv_zero(drhoa0j * sij, tsq_ave[i][1]);
		a2j = fdiv_zero(drhoa0i * sij, tsq_ave[j][1]);
		a3i = fdiv_zero(drhoa0j * sij, tsq_ave[i][2]);
		a3j = fdiv_zero(drhoa0i * sij, tsq_ave[j][2]);

		dt1dr1 = a1i * (t1mj - t1i * MathSpecial::square(t1mj));
		dt1dr2 = a1j * (t1mi - t1j * MathSpecial::square(t1mi));
		dt2dr1 = a2i * (t2mj - t2i * MathSpecial::square(t2mj));
		dt2dr2 = a2j * (t2mi - t2j * MathSpecial::square(t2mi));
		dt3dr1 = a3i * (t3mj - t3i * MathSpecial::square(t3mj));
		dt3dr2 = a3j * (t3mi - t3j * MathSpecial::square(t3mi));

		} else if (this->ialloy == 2) {

		@@ -331,32 +319,19 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
		drho3ds2 = a3 * rhoa3i * arg1j3 - a3a * rhoa3i * arg3j3;

		if (this->ialloy == 1) {

		a1i = 0.0;
		a1j = 0.0;
		a2i = 0.0;
		a2j = 0.0;
		a3i = 0.0;
		a3j = 0.0;
		if (!iszero(tsq_ave[i][0]))
		a1i = rhoa0j / tsq_ave[i][0];
		if (!iszero(tsq_ave[j][0]))
		a1j = rhoa0i / tsq_ave[j][0];
		if (!iszero(tsq_ave[i][1]))
		a2i = rhoa0j / tsq_ave[i][1];
		if (!iszero(tsq_ave[j][1]))
		a2j = rhoa0i / tsq_ave[j][1];
		if (!iszero(tsq_ave[i][2]))
		a3i = rhoa0j / tsq_ave[i][2];
		if (!iszero(tsq_ave[j][2]))
		a3j = rhoa0i / tsq_ave[j][2];

		dt1ds1 = a1i * (t1mj - t1i * pow(t1mj, 2));
		dt1ds2 = a1j * (t1mi - t1j * pow(t1mi, 2));
		dt2ds1 = a2i * (t2mj - t2i * pow(t2mj, 2));
		dt2ds2 = a2j * (t2mi - t2j * pow(t2mi, 2));
		dt3ds1 = a3i * (t3mj - t3i * pow(t3mj, 2));
		dt3ds2 = a3j * (t3mi - t3j * pow(t3mi, 2));
		a1i = fdiv_zero(rhoa0j, tsq_ave[i][0]);
		a1j = fdiv_zero(rhoa0i, tsq_ave[j][0]);
		a2i = fdiv_zero(rhoa0j, tsq_ave[i][1]);
		a2j = fdiv_zero(rhoa0i, tsq_ave[j][1]);
		a3i = fdiv_zero(rhoa0j, tsq_ave[i][2]);
		a3j = fdiv_zero(rhoa0i, tsq_ave[j][2]);

		dt1ds1 = a1i * (t1mj - t1i * MathSpecial::square(t1mj));
		dt1ds2 = a1j * (t1mi - t1j * MathSpecial::square(t1mi));
		dt2ds1 = a2i * (t2mj - t2i * MathSpecial::square(t2mj));
		dt2ds2 = a2j * (t2mi - t2j * MathSpecial::square(t2mi));
		dt3ds1 = a3i * (t3mj - t3i * MathSpecial::square(t3mj));
		dt3ds2 = a3j * (t3mi - t3j * MathSpecial::square(t3mi));

		} else if (this->ialloy == 2) {

src/USER-MEAMC/meam_funcs.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -162,11 +162,11 @@ MEAM::erose(const double r, const double re, const double alpha, const double Ec
		a3 = repuls;

		if (form == 1)
		result = -Ec * (1 + astar + (-attrac + repuls / r) * pow(astar, 3)) * MathSpecial::fm_exp(-astar);
		result = -Ec * (1 + astar + (-attrac + repuls / r) * MathSpecial::cube(astar)) * MathSpecial::fm_exp(-astar);
		else if (form == 2)
		result = -Ec * (1 + astar + a3 * pow(astar, 3)) * MathSpecial::fm_exp(-astar);
		result = -Ec * (1 + astar + a3 * MathSpecial::cube(astar)) * MathSpecial::fm_exp(-astar);
		else
		result = -Ec * (1 + astar + a3 * pow(astar, 3) / (r / re)) * MathSpecial::fm_exp(-astar);
		result = -Ec * (1 + astar + a3 * MathSpecial::cube(astar) / (r / re)) * MathSpecial::fm_exp(-astar);
		}
		return result;
		}

src/USER-MEAMC/meam_setup_done.cpp

+30 −50

Original line number	Diff line number	Diff line
		@@ -375,16 +375,20 @@ MEAM::phi_meam(double r, int a, int b)
		if (this->lattce_meam[a][b] == C11) {
		latta = this->lattce_meam[a][a];
		if (latta == DIA) {
		rhobar1 = pow(((Z12 / 2) * (rho02 + rho01)), 2) + t11av * pow((rho12 - rho11), 2) +
		t21av / 6.0 * pow(rho22 + rho21, 2) + 121.0 / 40.0 * t31av * pow((rho32 - rho31), 2);
		rhobar1 = MathSpecial::square((Z12 / 2) * (rho02 + rho01))
		+ t11av * MathSpecial::square(rho12 - rho11)
		+ t21av / 6.0 * MathSpecial::square(rho22 + rho21)
		+ 121.0 / 40.0 * t31av * MathSpecial::square(rho32 - rho31);
		rhobar1 = sqrt(rhobar1);
		rhobar2 = pow(Z12 * rho01, 2) + 2.0 / 3.0 * t21av * pow(rho21, 2);
		rhobar2 = MathSpecial::square(Z12 * rho01) + 2.0 / 3.0 * t21av * MathSpecial::square(rho21);
		rhobar2 = sqrt(rhobar2);
		} else {
		rhobar2 = pow(((Z12 / 2) * (rho01 + rho02)), 2) + t12av * pow((rho11 - rho12), 2) +
		t22av / 6.0 * pow(rho21 + rho22, 2) + 121.0 / 40.0 * t32av * pow((rho31 - rho32), 2);
		rhobar2 = MathSpecial::square((Z12 / 2) * (rho01 + rho02))
		+ t12av * MathSpecial::square(rho11 - rho12)
		+ t22av / 6.0 * MathSpecial::square(rho21 + rho22)
		+ 121.0 / 40.0 * t32av * MathSpecial::square(rho31 - rho32);
		rhobar2 = sqrt(rhobar2);
		rhobar1 = pow(Z12 * rho02, 2) + 2.0 / 3.0 * t22av * pow(rho22, 2);
		rhobar1 = MathSpecial::square(Z12 * rho02) + 2.0 / 3.0 * t22av * MathSpecial::square(rho22);
		rhobar1 = sqrt(rhobar1);
		}
		} else {
		@@ -560,8 +564,7 @@ MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av, dou
		*t12av = t12;
		*t22av = t22;
		*t32av = t32;
		} else {
		if (latt == FCC \|\| latt == BCC \|\| latt == DIA \|\| latt == HCP \|\| latt == B1 \|\| latt == DIM \|\| latt == B2) {
		} else if (latt == FCC \|\| latt == BCC \|\| latt == DIA \|\| latt == HCP \|\| latt == B1 \|\| latt == DIM \|\| latt == B2) {
		// all neighbors are of the opposite type
		*t11av = t12;
		*t21av = t22;
		@@ -587,7 +590,6 @@ MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av, dou
		}
		}
		}
		}

		//------------------------------------------------------------------------------c
		void
		@@ -677,8 +679,8 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
		rho01 = 8 rhoa01 + 4 * rhoa02;
		rho02 = 12 rhoa01;
		if (this->ialloy == 1) {
		rho21 = 8. / 3. pow(rhoa21 * this->t2_meam[a] - rhoa22 * this->t2_meam[b], 2);
		denom = 8 * rhoa01 * pow(this->t2_meam[a], 2) + 4 * rhoa02 * pow(this->t2_meam[b], 2);
		rho21 = 8. / 3. MathSpecial::square(rhoa21 * this->t2_meam[a] - rhoa22 * this->t2_meam[b]);
		denom = 8 * rhoa01 * MathSpecial::square(this->t2_meam[a]) + 4 * rhoa02 * MathSpecial::square(this->t2_meam[b]);
		if (denom > 0.)
		rho21 = rho21 / denom * *rho01;
		} else
		@@ -768,25 +770,3 @@ MEAM::interpolate_meam(int ind)
		this->phirar6[ind][j] = 3.0 * this->phirar3[ind][j] / drar;
		}
		}

		//---------------------------------------------------------------------
		// Compute Rose energy function, I.16
		//
		double
		MEAM::compute_phi(double rij, int elti, int eltj)
		{
		double pp;
		int ind, kk;

		ind = this->eltind[elti][eltj];
		pp = rij * this->rdrar;
		kk = (int)pp;
		kk = std::min(kk, this->nrar - 2);
		pp = pp - kk;
		pp = std::min(pp, 1.0);
		double result =
		((this->phirar3[ind][kk] * pp + this->phirar2[ind][kk]) * pp + this->phirar1[ind][kk]) * pp +
		this->phirar[ind][kk];

		return result;
		}

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