Updated dbidrj to fix jjz position update and cleaned up random prints sna.cpp (deb45f4b) · Commits · 郑智淋 / lammps

src/SNAP/compute_snap.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -117,7 +117,7 @@ ComputeSnap::ComputeSnap(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Illegal compute snap command");
		quadraticflag = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"alloy") == 0) {
		} else if (strcmp(arg[iarg],"alloyflag") == 0) {
		if (iarg+2+ntypes > narg)
		error->all(FLERR,"Illegal compute snap command");
		alloyflag = 1;
		@@ -125,13 +125,13 @@ ComputeSnap::ComputeSnap(LAMMPS lmp, int narg, char *arg) :
		nelements = force->inumeric(FLERR,arg[iarg+1]);
		for(int i = 0; i < ntypes; i++) {
		int jelem = force->inumeric(FLERR,arg[iarg+2+i]);
		printf("%d %d %d %d\n",ntypes,nelements,i,jelem);
		if (screen && comm->me==0) fprintf(screen, "%d %d %d %d\n",ntypes,nelements,i,jelem);
		if (jelem < 0 \|\| jelem >= nelements)
		error->all(FLERR,"Illegal compute snap command");
		map[i+1] = jelem;
		}
		iarg += 2+ntypes;
		} else if (strcmp(arg[iarg],"wselfall") == 0) {
		} else if (strcmp(arg[iarg],"wselfallflag") == 0) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal compute snap command");
		wselfallflag = atoi(arg[iarg+1]);

src/SNAP/sna.cpp

+12 −11

Original line number	Diff line number	Diff line
		@@ -363,11 +363,13 @@ void SNA::compute_zi()
		{

		int idouble = 0;
		double * zptr_r;
		double * zptr_i;
		for(int elem1 = 0; elem1 < nelements; elem1++)
		for(int elem2 = 0; elem2 < nelements; elem2++) {

		double zptr_r = &zlist_r[idoubleidxz_max];
		double zptr_i = &zlist_i[idoubleidxz_max];
		zptr_r = &zlist_r[idouble*idxz_max];
		zptr_i = &zlist_i[idouble*idxz_max];

		for (int jjz = 0; jjz < idxz_max; jjz++) {
		const int j1 = idxz[jjz].j1;
		@@ -769,6 +771,8 @@ void SNA::compute_dbidrj()
		double* dbdr;
		double* dudr_r, *dudr_i;
		double sumzdu_r[3];
		double* zptr_r;
		double* zptr_i;
		int jjz, jju;

		int idouble;
		@@ -802,17 +806,16 @@ void SNA::compute_dbidrj()

		// Sum terms Conj(dudr(j,ma,mb))*z(j1,j2,j,ma,mb)

		jjz = idxz_block[j1][j2][j];
		jju = idxu_block[j];

		for(int elem1 = 0; elem1 < nelements; elem1++)
		for(int elem2 = 0; elem2 < nelements; elem2++) {

		jjz = idxz_block[j1][j2][j];
		jju = idxu_block[j];
		idouble = elem1*nelements+elem2;
		itriple = (elem1nelements+elem2)nelements+elem3;
		dbdr = dblist[itriple*idxb_max+jjb];
		double zptr_r = &zlist_r[idoubleidxz_max];
		double zptr_i = &zlist_i[idoubleidxz_max];
		zptr_r = &zlist_r[idouble*idxz_max];
		zptr_i = &zlist_i[idouble*idxz_max];

		for (int k = 0; k < 3; k++)
		sumzdu_r[k] = 0.0;
		@@ -855,7 +858,6 @@ void SNA::compute_dbidrj()

		for (int k = 0; k < 3; k++)
		dbdr[k] += 2.0 * sumzdu_r[k];

		// Sum over Conj(dudr(j1,ma1,mb1))*z(j,j2,j1,ma1,mb1)

		double j1fac = (j + 1) / (j1 + 1.0);
		@@ -917,8 +919,8 @@ void SNA::compute_dbidrj()

		double j2fac = (j + 1) / (j2 + 1.0);

		idouble = elem1*nelements+elem2;
		itriple = (elem3nelements+elem2)nelements+elem1;
		idouble = elem2*nelements+elem1;
		itriple = (elem1nelements+elem3)nelements+elem2;
		dbdr = dblist[itriple*idxb_max+jjb];
		jjz = idxz_block[j][j1][j2];
		jju = idxu_block[j2];
		@@ -1004,7 +1006,6 @@ void SNA::compute_duidrj(double* rij, double wj, double rcut, int jj, int jelem)

		void SNA::zero_uarraytot(int ielem)
		{

		for(int jelem = 0; jelem < nelements; jelem++)
		for (int j = 0; j <= twojmax; j++) {
		int jju = idxu_block[j];

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