Reformat code with clang-format (Mozilla style guide) (d3f31547) · Commits · 郑智淋 / lammps

src/USER-MEAMC/meam_cleanup.cpp

+11 −10

Original line number	Diff line number	Diff line
		extern "C" {
		#include "meam.h"

		void meam_cleanup_(void) {
		void
		meam_cleanup_(void)
		{

		deallocate(meam_data.phirar6);
		deallocate(meam_data.phirar5);
		@@ -11,6 +13,5 @@ void meam_cleanup_(void) {
		deallocate(meam_data.phirar1);
		deallocate(meam_data.phirar);
		deallocate(meam_data.phir);

		}
		}
		No newline at end of file

src/USER-MEAMC/meam_dens_final.cpp

+239 −212

Original line number	Diff line number	Diff line
		@@ -2,8 +2,10 @@ extern "C"{
		#include "meam.h"
		#include <math.h>

		void G_gam(double Gamma, int ibar, double gsmooth_factor, double G, int errorflag);
		void dG_gam(double Gamma, int ibar, double gsmooth_factor,double G, double dG);
		void G_gam(double Gamma, int ibar, double gsmooth_factor, double* G,
		int* errorflag);
		void dG_gam(double Gamma, int ibar, double gsmooth_factor, double* G,
		double* dG);

		// in meam_setup_done
		void get_shpfcn(double* s /* s(3) */, lattice_t latt);
		@@ -25,20 +27,23 @@ extern "C"{
		// dgamma2,dgamma3,rho,rho0,rho1,rho2,rho3,frhop,&errorflag);
		//

		void meam_dens_final_(int nlocal, int nmax,
		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)
		void
		meam_dens_final_(int* nlocal, int* nmax, 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)
		{

		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)
		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;
		@@ -54,14 +59,20 @@ extern "C"{
		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(rho3,i) = arr1v(rho3,i) - 3.0/5.0arr2v(Arho3b,m,i)arr2v(Arho3b,m,i);
		arr1v(rho1, 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);
		}
		for (m = 1; m <= 6; m++) {
		arr1v(rho2,i) = arr1v(rho2,i) + meam_data.v2D[m]arr2v(Arho2,m,i)arr2v(Arho2,m,i);
		arr1v(rho2, i) =
		arr1v(rho2, i) +
		meam_data.v2D[m] * arr2v(Arho2, m, i) * arr2v(Arho2, m, i);
		}
		for (m = 1; m <= 10; m++) {
		arr1v(rho3,i) = arr1v(rho3,i) + meam_data.v3D[m]arr2v(Arho3,m,i)arr2v(Arho3,m,i);
		arr1v(rho3, i) =
		arr1v(rho3, i) +
		meam_data.v3D[m] * arr2v(Arho3, m, i) * arr2v(Arho3, m, i);
		}

		if (arr1v(rho0, i) > 0.0) {
		@@ -80,7 +91,9 @@ extern "C"{
		}
		}

		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);
		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));
		@@ -88,19 +101,27 @@ extern "C"{

		Z = meam_data.Z_meam[elti];

		G_gam(arr1v(Gamma,i),meam_data.ibar_meam[elti], meam_data.gsmooth_factor,&G,errorflag);
		if (*errorflag!=0) return;
		G_gam(arr1v(Gamma, i), meam_data.ibar_meam[elti],
		meam_data.gsmooth_factor, &G, errorflag);
		if (*errorflag != 0)
		return;
		get_shpfcn(shp, meam_data.lattce_meam[elti][elti]);
		if (meam_data.ibar_meam[elti] <= 0) {
		Gbar = 1.0;
		dGbar = 0.0;
		} else {
		if (meam_data.mix_ref_t == 1) {
		gam = (arr2v(t_ave,1,i)shp[1]+arr2v(t_ave,2,i)shp[2] +arr2v(t_ave,3,i)shp[3])/(ZZ);
		gam = (arr2v(t_ave, 1, i) * shp[1] + arr2v(t_ave, 2, i) * shp[2] +
		arr2v(t_ave, 3, i) * shp[3]) /
		(Z * Z);
		} else {
		gam = (meam_data.t1_meam[elti]shp[1]+meam_data.t2_meam[elti]shp[2] +meam_data.t3_meam[elti]shp[3])/(ZZ);
		gam = (meam_data.t1_meam[elti] * shp[1] +
		meam_data.t2_meam[elti] * shp[2] +
		meam_data.t3_meam[elti] * shp[3]) /
		(Z * Z);
		}
		G_gam(gam,meam_data.ibar_meam[elti],meam_data.gsmooth_factor,&Gbar,errorflag);
		G_gam(gam, meam_data.ibar_meam[elti], meam_data.gsmooth_factor, &Gbar,
		errorflag);
		}
		arr1v(rho, i) = arr1v(rho0, i) * G;

		@@ -109,8 +130,11 @@ extern "C"{
		Gbar = 1.0;
		dGbar = 0.0;
		} else {
		gam = (arr2v(t_ave,1,i)shp[1]+arr2v(t_ave,2,i)shp[2] +arr2v(t_ave,3,i)shp[3])/(ZZ);
		dG_gam(gam,meam_data.ibar_meam[elti],meam_data.gsmooth_factor, &Gbar,&dGbar);
		gam = (arr2v(t_ave, 1, i) * shp[1] + arr2v(t_ave, 2, i) * shp[2] +
		arr2v(t_ave, 3, i) * shp[3]) /
		(Z * Z);
		dG_gam(gam, meam_data.ibar_meam[elti], meam_data.gsmooth_factor,
		&Gbar, &dGbar);
		}
		rho_bkgd = meam_data.rho0_meam[elti] * Z * Gbar;
		} else {
		@@ -123,7 +147,8 @@ extern "C"{
		rhob = arr1v(rho, i) / rho_bkgd;
		denom = 1.0 / rho_bkgd;

		dG_gam(arr1v(Gamma,i),meam_data.ibar_meam[elti],meam_data.gsmooth_factor,&G,&dG);
		dG_gam(arr1v(Gamma, i), meam_data.ibar_meam[elti],
		meam_data.gsmooth_factor, &G, &dG);

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

		@@ -175,12 +200,12 @@ extern "C"{
		}
		}
		}

		}

		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void G_gam(double Gamma, int ibar, double gsmooth_factor, double G, int errorflag)
		void
		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)
		@@ -197,7 +222,8 @@ extern "C"{
		// e.g. gsmooth_factor is 99, {:
		// gsmooth_switchpoint = -0.99
		// G = 0.01(-0.99/Gamma)*99
		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);
		} else {
		*G = sqrt(1.0 + Gamma);
		@@ -219,7 +245,8 @@ extern "C"{

		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void dG_gam(double Gamma, int ibar, double gsmooth_factor,double G, double dG)
		void
		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)
		@@ -236,7 +263,8 @@ extern "C"{
		// e.g. gsmooth_factor is 99, {:
		// gsmooth_switchpoint = -0.99
		// G = 0.01(-0.99/Gamma)*99
		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);
		} else {
		@@ -261,5 +289,4 @@ extern "C"{
		}

		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		}
		No newline at end of file

src/USER-MEAMC/meam_dens_init.cpp

+503 −463

Original line number	Diff line number	Diff line
		@@ -2,25 +2,30 @@ extern "C" {
		#include "meam.h"
		#include <math.h>

		void getscreen(int i, int nmax, 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 getscreen(int i, int nmax, 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 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,
		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);

		void screen(int i, int j, int nmax, double x, double rijsq, double sij, int numneigh_full, int firstneigh_full, int ntype, int type, int *fmap);
		void 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,double scrfcn, double*fcpair);
		void screen(int i, int j, int nmax, double* x, double rijsq, double* sij,
		int numneigh_full, int* firstneigh_full, int ntype, int* type,
		int* fmap);
		void 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, double* scrfcn, double* fcpair);
		void fcut(double xi, double* fc);
		void dfcut(double xi, double* fc, double* dfc);
		void dCfunc(double rij2, double rik2, double rjk2, double* dCikj);
		void dCfunc2(double rij2,double rik2,double rjk2,double dCikj1,double dCikj2);
		void dCfunc2(double rij2, double rik2, double rjk2, double* dCikj1,
		double* dCikj2);

		// Extern "C" declaration has the form:
		//
		// void meam_dens_init_(int , int , int , double , int , int , int , double ,
		// void meam_dens_init_(int , int , int , double , int , int , int *,
		// double *,
		// int , int , int , int ,
		// double , double , double , double , double , double ,
		// double , double , double , double , double , int );
		@@ -35,38 +40,34 @@ extern "C" {
		// &arho3[0][0],&arho3b[0][0],&t_ave[0][0],&tsq_ave[0][0],&errorflag);
		//

		void meam_dens_init_(int i, int nmax,
		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)
		void
		meam_dens_init_(int* i, int* nmax, 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)
		{
		*errorflag = 0;

		// Compute screening function and derivatives
		getscreen(i, nmax, scrfcn, dscrfcn, fcpair, x,
		*numneigh, firstneigh,
		*numneigh_full, firstneigh_full,
		*ntype, type, fmap);
		getscreen(i, nmax, scrfcn, dscrfcn, fcpair, 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, nmax, ntype, type, fmap, x, numneigh, firstneigh, scrfcn,
		fcpair, rho0, arho1, arho2, arho2b, arho3, arho3b, t_ave, tsq_ave);
		}

		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void getscreen(int i, int nmax, 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
		getscreen(int i, int nmax, 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)
		arrdim2v(x, 3, nmax);

		int jn, j, kn, k;
		int elti, eltj, eltk;
		@@ -110,7 +111,8 @@ extern "C" {
		sij = 0.0;
		} else {
		rnorm = (meam_data.rc_meam - rij) * drinv;
		screen(i, j, nmax, x, rij2, &sij, numneigh_full, firstneigh_full, ntype, type, fmap);
		screen(i, j, nmax, x, rij2, &sij, numneigh_full, firstneigh_full,
		ntype, type, fmap);
		dfcut(rnorm, &fc, &dfc);
		fcij = fc;
		dfcij = dfc * drinv;
		@@ -119,13 +121,16 @@ extern "C" {
		// Now compute derivatives
		arr1v(dscrfcn, jn) = 0.0;
		sfcij = sij * fcij;
		if (iszero(sfcij) \|\| iszero(sfcij-1.0)) goto LABEL_100;
		if (iszero(sfcij) \|\| iszero(sfcij - 1.0))
		goto LABEL_100;
		rbound = meam_data.ebound_meam[elti][eltj] * rij2;
		for (kn = 1; kn <= numneigh_full; kn++) {
		k = arr1v(firstneigh_full, kn);
		if (k==j) continue;
		if (k == j)
		continue;
		eltk = arr1v(fmap, arr1v(type, k));
		if (eltk==0) continue;
		if (eltk == 0)
		continue;
		xktmp = arr2v(x, 1, k);
		yktmp = arr2v(x, 2, k);
		zktmp = arr2v(x, 3, k);
		@@ -133,27 +138,33 @@ extern "C" {
		delyjk = yktmp - yjtmp;
		delzjk = zktmp - zjtmp;
		rjk2 = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
		if (rjk2 > rbound) continue;
		if (rjk2 > rbound)
		continue;
		delxik = xktmp - xitmp;
		delyik = yktmp - yitmp;
		delzik = zktmp - zitmp;
		rik2 = delxik * delxik + delyik * delyik + delzik * delzik;
		if (rik2 > rbound) continue;
		if (rik2 > rbound)
		continue;
		xik = rik2 / rij2;
		xjk = rjk2 / rij2;
		a = 1 - (xik - xjk) * (xik - xjk);
		// if a < 0, then ellipse equation doesn't describe this case and
		// atom k can't possibly screen i-j
		if (a<=0.0) continue;
		if (a <= 0.0)
		continue;
		cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
		Cmax = meam_data.Cmax_meam[elti][eltj][eltk];
		Cmin = meam_data.Cmin_meam[elti][eltj][eltk];
		if (cikj >= Cmax) {
		continue;
		// Note that cikj may be slightly negative (within numerical
		// tolerance) if atoms are colinear, so don't reject that case here
		// (other negative cikj cases were handled by the test on "a" above)
		// Note that we never have 0<cikj<Cmin here, else sij=0 (rejected above)
		// tolerance) if atoms are colinear, so don't reject that case
		// here
		// (other negative cikj cases were handled by the test on "a"
		// above)
		// Note that we never have 0<cikj<Cmin here, else sij=0
		// (rejected above)
		} else {
		delc = Cmax - Cmin;
		cikj = (cikj - Cmin) / delc;
		@@ -170,29 +181,26 @@ extern "C" {
		LABEL_100:
		arr1v(scrfcn, jn) = sij;
		arr1v(fcpair, jn) = fcij;

		}

		}

		}
		}


		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void 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,
		void
		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)
		{
		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)
		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;
		@@ -241,20 +249,38 @@ extern "C" {
		arr1v(rho0, j) = arr1v(rho0, j) + rhoa0i;
		// For ialloy = 2, use single-element value (not average)
		if (meam_data.ialloy != 2) {
		arr2v(t_ave,1,i) = arr2v(t_ave,1,i) + meam_data.t1_meam[eltj]*rhoa0j;
		arr2v(t_ave,2,i) = arr2v(t_ave,2,i) + meam_data.t2_meam[eltj]*rhoa0j;
		arr2v(t_ave,3,i) = arr2v(t_ave,3,i) + meam_data.t3_meam[eltj]*rhoa0j;
		arr2v(t_ave,1,j) = arr2v(t_ave,1,j) + meam_data.t1_meam[elti]*rhoa0i;
		arr2v(t_ave,2,j) = arr2v(t_ave,2,j) + meam_data.t2_meam[elti]*rhoa0i;
		arr2v(t_ave,3,j) = arr2v(t_ave,3,j) + meam_data.t3_meam[elti]*rhoa0i;
		arr2v(t_ave, 1, i) =
		arr2v(t_ave, 1, i) + meam_data.t1_meam[eltj] * rhoa0j;
		arr2v(t_ave, 2, i) =
		arr2v(t_ave, 2, i) + meam_data.t2_meam[eltj] * rhoa0j;
		arr2v(t_ave, 3, i) =
		arr2v(t_ave, 3, i) + meam_data.t3_meam[eltj] * rhoa0j;
		arr2v(t_ave, 1, j) =
		arr2v(t_ave, 1, j) + meam_data.t1_meam[elti] * rhoa0i;
		arr2v(t_ave, 2, j) =
		arr2v(t_ave, 2, j) + meam_data.t2_meam[elti] * rhoa0i;
		arr2v(t_ave, 3, j) =
		arr2v(t_ave, 3, j) + meam_data.t3_meam[elti] * rhoa0i;
		}
		if (meam_data.ialloy == 1) {
		arr2v(tsq_ave,1,i) = arr2v(tsq_ave,1,i) + meam_data.t1_meam[eltj]meam_data.t1_meam[eltj]rhoa0j;
		arr2v(tsq_ave,2,i) = arr2v(tsq_ave,2,i) + meam_data.t2_meam[eltj]meam_data.t2_meam[eltj]rhoa0j;
		arr2v(tsq_ave,3,i) = arr2v(tsq_ave,3,i) + meam_data.t3_meam[eltj]meam_data.t3_meam[eltj]rhoa0j;
		arr2v(tsq_ave,1,j) = arr2v(tsq_ave,1,j) + meam_data.t1_meam[elti]meam_data.t1_meam[elti]rhoa0i;
		arr2v(tsq_ave,2,j) = arr2v(tsq_ave,2,j) + meam_data.t2_meam[elti]meam_data.t2_meam[elti]rhoa0i;
		arr2v(tsq_ave,3,j) = arr2v(tsq_ave,3,j) + meam_data.t3_meam[elti]meam_data.t3_meam[elti]rhoa0i;
		arr2v(tsq_ave, 1, i) =
		arr2v(tsq_ave, 1, i) +
		meam_data.t1_meam[eltj] * meam_data.t1_meam[eltj] * rhoa0j;
		arr2v(tsq_ave, 2, i) =
		arr2v(tsq_ave, 2, i) +
		meam_data.t2_meam[eltj] * meam_data.t2_meam[eltj] * rhoa0j;
		arr2v(tsq_ave, 3, i) =
		arr2v(tsq_ave, 3, i) +
		meam_data.t3_meam[eltj] * meam_data.t3_meam[eltj] * rhoa0j;
		arr2v(tsq_ave, 1, j) =
		arr2v(tsq_ave, 1, j) +
		meam_data.t1_meam[elti] * meam_data.t1_meam[elti] * rhoa0i;
		arr2v(tsq_ave, 2, j) =
		arr2v(tsq_ave, 2, j) +
		meam_data.t2_meam[elti] * meam_data.t2_meam[elti] * rhoa0i;
		arr2v(tsq_ave, 3, j) =
		arr2v(tsq_ave, 3, j) +
		meam_data.t3_meam[elti] * meam_data.t3_meam[elti] * rhoa0i;
		}
		arr1v(arho2b, i) = arr1v(arho2b, i) + rhoa2j;
		arr1v(arho2b, j) = arr1v(arho2b, j) + rhoa2i;
		@@ -273,12 +299,16 @@ extern "C" {
		arr2v(arho3b, m, i) = arr2v(arho3b, m, i) + rhoa3j * delij[m] / rij;
		arr2v(arho3b, m, j) = arr2v(arho3b, m, j) - rhoa3i * delij[m] / rij;
		for (n = m; n <= 3; n++) {
		arr2v(arho2,nv2,i) = arr2v(arho2,nv2,i) + A2jdelij[m]delij[n];
		arr2v(arho2,nv2,j) = arr2v(arho2,nv2,j) + A2idelij[m]delij[n];
		arr2v(arho2, nv2, i) =
		arr2v(arho2, nv2, i) + A2j * delij[m] * delij[n];
		arr2v(arho2, nv2, j) =
		arr2v(arho2, nv2, j) + A2i * delij[m] * delij[n];
		nv2 = nv2 + 1;
		for (p = n; p <= 3; p++) {
		arr2v(arho3,nv3,i) = arr2v(arho3,nv3,i) + A3jdelij[m]delij[n]*delij[p];
		arr2v(arho3,nv3,j) = arr2v(arho3,nv3,j) - A3idelij[m]delij[n]*delij[p];
		arr2v(arho3, nv3, i) =
		arr2v(arho3, nv3, i) + A3j * delij[m] * delij[n] * delij[p];
		arr2v(arho3, nv3, j) =
		arr2v(arho3, nv3, j) - A3i * delij[m] * delij[n] * delij[p];
		nv3 = nv3 + 1;
		}
		}
		@@ -286,12 +316,13 @@ extern "C" {
		}
		}
		}

		}

		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void screen(int i, int j, int nmax, double x, double rijsq, double sij, int numneigh_full, int firstneigh_full, int ntype, int type, int *fmap)
		void
		screen(int i, int j, int nmax, 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)
		// j = atom 2 id (integer)
		@@ -301,7 +332,8 @@ extern "C" {

		arrdim2v(x, 3, nmax)

		int k,nk/,m/;
		int k,
		nk /,m/;
		int elti, eltj, eltk;
		double delxik, delyik, delzik;
		double delxjk, delyjk, delzjk;
		@@ -318,23 +350,27 @@ extern "C" {
		for (nk = 1; nk <= numneigh_full; nk++) {
		k = arr1v(firstneigh_full, nk);
		eltk = arr1v(fmap, arr1v(type, k));
		if (k==j) continue;
		if (k == j)
		continue;
		delxjk = arr2v(x, 1, k) - arr2v(x, 1, j);
		delyjk = arr2v(x, 2, k) - arr2v(x, 2, j);
		delzjk = arr2v(x, 3, k) - arr2v(x, 3, j);
		rjksq = delxjk * delxjk + delyjk * delyjk + delzjk * delzjk;
		if (rjksq > rbound) continue;
		if (rjksq > rbound)
		continue;
		delxik = arr2v(x, 1, k) - arr2v(x, 1, i);
		delyik = arr2v(x, 2, k) - arr2v(x, 2, i);
		delzik = arr2v(x, 3, k) - arr2v(x, 3, i);
		riksq = delxik * delxik + delyik * delyik + delzik * delzik;
		if (riksq > rbound) continue;
		if (riksq > rbound)
		continue;
		xik = riksq / rijsq;
		xjk = rjksq / rijsq;
		a = 1 - (xik - xjk) * (xik - xjk);
		// if a < 0, then ellipse equation doesn't describe this case and
		// atom k can't possibly screen i-j
		if (a<=0.0) continue;
		if (a <= 0.0)
		continue;
		cikj = (2.0 * (xik + xjk) + a - 2.0) / a;
		Cmax = meam_data.Cmax_meam[elti][eltj][eltk];
		Cmin = meam_data.Cmin_meam[elti][eltj][eltk];
		@@ -353,12 +389,14 @@ extern "C" {
		}
		sij = sij * sikj;
		}

		}

		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void 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,double scrfcn, double*fcpair)
		void
		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,
		double* scrfcn, double* fcpair)
		{
		// Inputs: i,j,k = id's of 3 atom triplet
		// jn = id of i-j pair
		@@ -366,8 +404,7 @@ extern "C" {
		// 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;
		arrdim2v(x, 3, nmax) int elti, eltj, eltk;
		double rik2, rjk2;

		double dxik, dyik, dzik;
		@@ -416,10 +453,10 @@ extern "C" {
		}
		}


		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void fcut(double xi, double * fc)
		void
		fcut(double xi, double* fc)
		{
		// cutoff function
		double a;
		@@ -439,7 +476,8 @@ extern "C" {

		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void dfcut(double xi, double fc, double dfc)
		void
		dfcut(double xi, double* fc, double* dfc)
		{
		// cutoff function and its derivative
		double a, a3, a4;
		@@ -462,7 +500,8 @@ extern "C" {

		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void dCfunc(double rij2,double rik2,double rjk2,double *dCikj)
		void
		dCfunc(double rij2, double rik2, double rjk2, double* dCikj)
		{
		// Inputs: rij,rij2,rik2,rjk2
		// Outputs: dCikj = derivative of Cikj w.r.t. rij
		@@ -478,7 +517,8 @@ extern "C" {

		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

		void dCfunc2(double rij2,double rik2,double rjk2,double dCikj1,double dCikj2)
		void
		dCfunc2(double rij2, double rik2, double rjk2, double* dCikj1, double* dCikj2)
		{
		// Inputs: rij,rij2,rik2,rjk2
		// Outputs: dCikj1 = derivative of Cikj w.r.t. rik
		@@ -492,13 +532,13 @@ extern "C" {
		b = rik2 + rjk2;
		denom = rij4 - a * a;
		denom = denom * denom;
		dCikj1 = 4rij2(rij4 + rik4 + 2rik2rjk2 - 3rjk4 - 2rij2a)/ denom;
		dCikj2 = 4rij2(rij4 - 3rik4 + 2rik2rjk2 + rjk4 + 2rij2a)/ denom;
		dCikj1 = 4 rij2 *
		(rij4 + rik4 + 2 * rik2 * rjk2 - 3 * rjk4 - 2 * rij2 * a) / denom;
		dCikj2 = 4 rij2 *
		(rij4 - 3 * rik4 + 2 * rik2 * rjk2 + rjk4 + 2 * rij2 * a) / denom;

		(void)(b);
		}

		// ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc


		}
		No newline at end of file

src/USER-MEAMC/meam_force.cpp

+555 −504

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src/USER-MEAMC/meam_setup_done.cpp

+985 −849

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