MEAM/C: remove unused vars, refactoring for extensibility (204529bc) · Commits · 郑智淋 / lammps

src/USER-MEAMC/meam.h

+27 −2

Original line number	Diff line number	Diff line
		@@ -2,6 +2,7 @@
		#define LMP_MEAM_H

		#include <cmath>
		#include <cstring>

		#define maxelt 5

		@@ -26,7 +27,6 @@ private:

		// Ec_meam = cohesive energy
		// re_meam = nearest-neighbor distance
		// Omega_meam = atomic volume
		// B_meam = bulk modulus
		// Z_meam = number of first neighbors for reference structure
		// ielt_meam = atomic number of element
		@@ -65,7 +65,7 @@ private:
		// nrar,rdrar = spline coeff array parameters

		double Ec_meam[maxelt][maxelt], re_meam[maxelt][maxelt];
		double Omega_meam[maxelt], Z_meam[maxelt];
		double Z_meam[maxelt];
		double A_meam[maxelt], alpha_meam[maxelt][maxelt], rho0_meam[maxelt];
		double delta_meam[maxelt][maxelt];
		double beta0_meam[maxelt], beta1_meam[maxelt];
		@@ -212,6 +212,31 @@ protected:
		void interpolate_meam(int);

		public:
		//-----------------------------------------------------------------------------
		// convert lattice spec to lattice_t
		// only use single-element lattices if single=true
		// return false on failure
		// return true and set lat on success
		static bool str_to_lat(const char* str, bool single, lattice_t& lat)
		{
		if (strcmp(str,"fcc") == 0) lat = FCC;
		else if (strcmp(str,"bcc") == 0) lat = BCC;
		else if (strcmp(str,"hcp") == 0) lat = HCP;
		else if (strcmp(str,"dim") == 0) lat = DIM;
		else if (strcmp(str,"dia") == 0) lat = DIA;
		else {
		if (single)
		return false;

		if (strcmp(str,"b1") == 0) lat = B1;
		else if (strcmp(str,"c11") == 0) lat = C11;
		else if (strcmp(str,"l12") == 0) lat = L12;
		else if (strcmp(str,"b2") == 0) lat = B2;
		else return false;
		}
		return true;
		}

		void meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, double* atwt, double* alpha,
		double* b0, double* b1, double* b2, double* b3, double* alat, double* esub,
		double* asub, double* t0, double* t1, double* t2, double* t3, double* rozero,

src/USER-MEAMC/meam_impl.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -38,7 +38,7 @@ MEAM::MEAM(Memory* mem)

		neltypes = 0;
		for (int i = 0; i < maxelt; i++) {
		Omega_meam[i] = Z_meam[i] = A_meam[i] = rho0_meam[i] = beta0_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;

src/USER-MEAMC/meam_setup_done.cpp

+99 −85

Original line number	Diff line number	Diff line
		@@ -161,10 +161,10 @@ void
		MEAM::compute_pair_meam(void)
		{

		double r /ununsed:, temp/;
		double r;
		int j, a, b, nv2;
		double astar, frac, phizbl;
		int n, nmax, Z1, Z2;
		int n, Z1, Z2;
		double arat, rarat, scrn, scrn2;
		double phiaa, phibb /unused:,phitmp/;
		double C, s111, s112, s221, S11, S22;
		@@ -230,9 +230,8 @@ MEAM::compute_pair_meam(void)
		Z1 = get_Zij(this->lattce_meam[a][a]);
		Z2 = get_Zij2(this->lattce_meam[a][a], this->Cmin_meam[a][a][a],
		this->Cmax_meam[a][a][a], arat, scrn);
		nmax = 10;
		if (scrn > 0.0) {
		for (n = 1; n <= nmax; n++) {
		for (n = 1; n <= 10; n++) {
		phiaa = phiaa + pow((-Z2 * scrn / Z1), n) * phi_meam(rarat * pow(arat, n), a, a);
		}
		}
		@@ -242,9 +241,8 @@ MEAM::compute_pair_meam(void)
		Z1 = get_Zij(this->lattce_meam[b][b]);
		Z2 = get_Zij2(this->lattce_meam[b][b], this->Cmin_meam[b][b][b],
		this->Cmax_meam[b][b][b], arat, scrn);
		nmax = 10;
		if (scrn > 0.0) {
		for (n = 1; n <= nmax; n++) {
		for (n = 1; n <= 10; n++) {
		phibb = phibb + pow((-Z2 * scrn / Z1), n) * phi_meam(rarat * pow(arat, n), b, b);
		}
		}
		@@ -279,8 +277,7 @@ MEAM::compute_pair_meam(void)
		}

		} else {
		nmax = 10;
		for (n = 1; n <= nmax; n++) {
		for (n = 1; n <= 10; n++) {
		this->phir[nv2][j] =
		this->phir[nv2][j] + pow((-Z2 * scrn / Z1), n) * phi_meam(r * pow(arat, n), a, b);
		}
		@@ -330,7 +327,7 @@ MEAM::phi_meam(double r, int a, int b)
		double Eu;
		double arat, scrn /unused:,scrn2/;
		int Z12, errorflag;
		int n, nmax, Z1nn, Z2nn;
		int n, Z1nn, Z2nn;
		lattice_t latta /unused:,lattb/;
		double rho_bkgd1, rho_bkgd2;

		@@ -476,9 +473,8 @@ MEAM::phi_meam(double r, int a, int b)
		Z1nn = get_Zij(this->lattce_meam[a][a]);
		Z2nn = get_Zij2(this->lattce_meam[a][a], this->Cmin_meam[a][a][a],
		this->Cmax_meam[a][a][a], arat, scrn);
		nmax = 10;
		if (scrn > 0.0) {
		for (n = 1; n <= nmax; n++) {
		for (n = 1; n <= 10; n++) {
		phiaa = phiaa + pow((-Z2nn * scrn / Z1nn), n) * phi_meam(r * pow(arat, n), a, a);
		}
		}
		@@ -555,7 +551,14 @@ 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 switch (latt) {
		case FCC:
		case BCC:
		case DIA:
		case HCP:
		case B1:
		case DIM:
		case B2:
		// all neighbors are of the opposite type
		*t11av = t12;
		*t21av = t22;
		@@ -563,7 +566,8 @@ MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av, dou
		*t12av = t11;
		*t22av = t21;
		*t32av = t31;
		} else {
		break;
		default:
		a1 = r / this->re_meam[a][a] - 1.0;
		a2 = r / this->re_meam[b][b] - 1.0;
		rhoa01 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * a1);
		@@ -628,26 +632,32 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
		*rho22 = 0.0;
		*rho32 = 0.0;

		if (lat == FCC) {
		switch (lat) {
		case FCC:
		rho01 = 12.0 rhoa02;
		rho02 = 12.0 rhoa01;
		} else if (lat == BCC) {
		break;
		case BCC:
		rho01 = 8.0 rhoa02;
		rho02 = 8.0 rhoa01;
		} else if (lat == B1) {
		break;
		case B1:
		rho01 = 6.0 rhoa02;
		rho02 = 6.0 rhoa01;
		} else if (lat == DIA) {
		break;
		case DIA:
		rho01 = 4.0 rhoa02;
		rho02 = 4.0 rhoa01;
		rho31 = 32.0 / 9.0 rhoa32 * rhoa32;
		rho32 = 32.0 / 9.0 rhoa31 * rhoa31;
		} else if (lat == HCP) {
		break;
		case HCP:
		rho01 = 12 rhoa02;
		rho02 = 12 rhoa01;
		rho31 = 1.0 / 3.0 rhoa32 * rhoa32;
		rho32 = 1.0 / 3.0 rhoa31 * rhoa31;
		} else if (lat == DIM) {
		break;
		case DIM:
		get_shpfcn(DIM, s);
		*rho01 = rhoa02;
		*rho02 = rhoa01;
		@@ -657,7 +667,8 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
		rho22 = s[1] rhoa21 * rhoa21;
		rho31 = s[2] rhoa32 * rhoa32;
		rho32 = s[2] rhoa31 * rhoa31;
		} else if (lat == C11) {
		break;
		case C11:
		*rho01 = rhoa01;
		*rho02 = rhoa02;
		*rho11 = rhoa11;
		@@ -666,7 +677,8 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
		*rho22 = rhoa22;
		*rho31 = rhoa31;
		*rho32 = rhoa32;
		} else if (lat == L12) {
		break;
		case L12:
		rho01 = 8 rhoa01 + 4 * rhoa02;
		rho02 = 12 rhoa01;
		if (this->ialloy == 1) {
		@@ -676,10 +688,12 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
		rho21 = rho21 / denom * *rho01;
		} else
		rho21 = 8. / 3. (rhoa21 - rhoa22) * (rhoa21 - rhoa22);
		} else if (lat == B2) {
		break;
		case B2:
		rho01 = 8.0 rhoa02;
		rho02 = 8.0 rhoa01;
		} else {
		break;
		// default:
		// call error('Lattice not defined in get_densref.')
		}

src/USER-MEAMC/meam_setup_global.cpp

+17 −11

Original line number	Diff line number	Diff line
		@@ -49,17 +49,23 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, double* z, int* ielement, doub
		this->rho0_meam[i] = rozero[i];
		this->ibar_meam[i] = ibar[i];

		if (this->lattce_meam[i][i] == FCC)
		switch(this->lattce_meam[i][i]) {
		case FCC:
		this->re_meam[i][i] = tmplat[i] / sqrt(2.0);
		else if (this->lattce_meam[i][i] == BCC)
		break;
		case BCC:
		this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 2.0;
		else if (this->lattce_meam[i][i] == HCP)
		break;
		case HCP:
		this->re_meam[i][i] = tmplat[i];
		else if (this->lattce_meam[i][i] == DIM)
		break;
		case DIM:
		this->re_meam[i][i] = tmplat[i];
		else if (this->lattce_meam[i][i] == DIA)
		break;
		case DIA:
		this->re_meam[i][i] = tmplat[i] * sqrt(3.0) / 4.0;
		else {
		break;
		//default:
		// error
		}
		}

src/USER-MEAMC/pair_meamc.cpp

+7 −17

Original line number	Diff line number	Diff line
		@@ -431,12 +431,8 @@ void PairMEAMC::read_files(char globalfile, char userfile)

		// map lat string to an integer

		if (strcmp(words[1],"fcc") == 0) lat[i] = FCC;
		else if (strcmp(words[1],"bcc") == 0) lat[i] = BCC;
		else if (strcmp(words[1],"hcp") == 0) lat[i] = HCP;
		else if (strcmp(words[1],"dim") == 0) lat[i] = DIM;
		else if (strcmp(words[1],"dia") == 0) lat[i] = DIA;
		else error->all(FLERR,"Unrecognized lattice type in MEAM file 1");
		if (!MEAM::str_to_lat(words[1], true, lat[i]))
		error->all(FLERR,"Unrecognized lattice type in MEAM file 1");

		// store parameters

		@@ -523,6 +519,7 @@ void PairMEAMC::read_files(char globalfile, char userfile)

		int which;
		double value;
		lattice_t latt;
		int nindex,index[3];
		int maxparams = 6;
		char *params = new char[maxparams];
		@@ -571,16 +568,9 @@ void PairMEAMC::read_files(char globalfile, char userfile)
		// map lattce_meam value to an integer

		if (which == 4) {
		if (strcmp(params[nparams-1],"fcc") == 0) value = FCC;
		else if (strcmp(params[nparams-1],"bcc") == 0) value = BCC;
		else if (strcmp(params[nparams-1],"hcp") == 0) value = HCP;
		else if (strcmp(params[nparams-1],"dim") == 0) value = DIM;
		else if (strcmp(params[nparams-1],"dia") == 0) value = DIA;
		else if (strcmp(params[nparams-1],"b1") == 0) value = B1;
		else if (strcmp(params[nparams-1],"c11") == 0) value = C11;
		else if (strcmp(params[nparams-1],"l12") == 0) value = L12;
		else if (strcmp(params[nparams-1],"b2") == 0) value = B2;
		else error->all(FLERR,"Unrecognized lattice type in MEAM file 2");
		if (!MEAM::str_to_lat(params[nparams-1], false, latt))
		error->all(FLERR,"Unrecognized lattice type in MEAM file 2");
		value = latt;
		}
		else value = atof(params[nparams-1]);

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