Merge pull request #1355 from julient31/bfo_spin (390fc873) · Commits · 郑智淋 / lammps

src/SPIN/pair_spin_dmi.cpp

+57 −31

Original line number	Diff line number	Diff line
		@@ -329,7 +329,9 @@ void PairSpinDmi::compute(int eflag, int vflag)

		}

		/* ---------------------------------------------------------------------- */
		/* ----------------------------------------------------------------------
		update the pair interactions fmi acting on the spin ii
		------------------------------------------------------------------------- */

		void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
		{
		@@ -341,24 +343,49 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
		double delx,dely,delz;
		double spj[3];

		int i,j,jnum,itype,jtype;
		int ilist,jlist,numneigh,*firstneigh;
		int i,j,jnum,itype,jtype,ntypes;
		int k,locflag;
		int jlist,numneigh,**firstneigh;

		double rsq, inorm;

		ilist = list->ilist;
		numneigh = list->numneigh;
		firstneigh = list->firstneigh;

		i = ilist[ii];
		itype = type[i];
		// check if interaction applies to type of ii

		xi[0] = x[i][0];
		xi[1] = x[i][1];
		xi[2] = x[i][2];
		itype = type[ii];
		ntypes = atom->ntypes;
		locflag = 0;
		k = 1;
		while (k <= ntypes) {
		if (k <= itype) {
		if (setflag[k][itype] == 1) {
		locflag =1;
		break;
		}
		k++;
		} else if (k > itype) {
		if (setflag[itype][k] == 1) {
		locflag =1;
		break;
		}
		k++;
		} else error->all(FLERR,"Wrong type number");
		}

		jlist = firstneigh[i];
		jnum = numneigh[i];
		// if interaction applies to type ii,
		// locflag = 1 and compute pair interaction

		//i = ilist[ii];
		if (locflag == 1) {

		xi[0] = x[ii][0];
		xi[1] = x[ii][1];
		xi[2] = x[ii][2];

		jlist = firstneigh[ii];
		jnum = numneigh[ii];

		for (int jj = 0; jj < jnum; jj++) {

		@@ -382,11 +409,10 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
		local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype];

		if (rsq <= local_cut2) {
		compute_dmi(i,j,eij,fmi,spj);
		compute_dmi(ii,j,eij,fmi,spj);
		}
		}

		}

		}

		/* ----------------------------------------------------------------------

src/SPIN/pair_spin_exchange.cpp

+52 −28

Original line number	Diff line number	Diff line
		@@ -97,7 +97,7 @@ void PairSpinExchange::settings(int narg, char **arg)
		}

		/* ----------------------------------------------------------------------
		set coeffs for one or more type spin pairs (only one for now)
		set coeffs for one or more type spin pairs
		------------------------------------------------------------------------- */

		void PairSpinExchange::coeff(int narg, char **arg)
		@@ -318,7 +318,6 @@ void PairSpinExchange::compute(int eflag, int vflag)

		void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
		{

		int *type = atom->type;
		double **x = atom->x;
		double **sp = atom->sp;
		@@ -327,24 +326,48 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
		double delx,dely,delz;
		double spj[3];

		int i,j,jnum,itype,jtype;
		int ilist,jlist,numneigh,*firstneigh;
		int i,j,jnum,itype,jtype,ntypes;
		int k,locflag;
		int jlist,numneigh,**firstneigh;

		double rsq;

		ilist = list->ilist;
		numneigh = list->numneigh;
		firstneigh = list->firstneigh;

		i = ilist[ii];
		itype = type[i];
		// check if interaction applies to type of ii

		xi[0] = x[i][0];
		xi[1] = x[i][1];
		xi[2] = x[i][2];
		itype = type[ii];
		ntypes = atom->ntypes;
		locflag = 0;
		k = 1;
		while (k <= ntypes) {
		if (k <= itype) {
		if (setflag[k][itype] == 1) {
		locflag =1;
		break;
		}
		k++;
		} else if (k > itype) {
		if (setflag[itype][k] == 1) {
		locflag =1;
		break;
		}
		k++;
		} else error->all(FLERR,"Wrong type number");
		}

		jlist = firstneigh[i];
		jnum = numneigh[i];
		// if interaction applies to type ii,
		// locflag = 1 and compute pair interaction

		if (locflag == 1) {

		xi[0] = x[ii][0];
		xi[1] = x[ii][1];
		xi[2] = x[ii][2];

		jlist = firstneigh[ii];
		jnum = numneigh[ii];

		for (int jj = 0; jj < jnum; jj++) {

		@@ -363,10 +386,10 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
		rsq = delxdelx + delydely + delz*delz;

		if (rsq <= local_cut2) {
		compute_exchange(i,j,rsq,fmi,spj);
		compute_exchange(ii,j,rsq,fmi,spj);
		}
		}
		}

		}

		/* ----------------------------------------------------------------------
		@@ -528,3 +551,4 @@ void PairSpinExchange::read_restart_settings(FILE *fp)
		MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
		}

src/SPIN/pair_spin_magelec.cpp

+65 −40

Original line number	Diff line number	Diff line
		@@ -142,7 +142,6 @@ void PairSpinMagelec::coeff(int narg, char **arg)
		}
		if (count == 0)
		error->all(FLERR,"Incorrect args in pair_style command");

		}

		/* ----------------------------------------------------------------------
		@@ -287,7 +286,7 @@ void PairSpinMagelec::compute(int eflag, int vflag)
		// compute me interaction

		if (rsq <= local_cut2) {
		compute_magelec(i,j,rsq,eij,fmi,spj);
		compute_magelec(i,j,eij,fmi,spj);
		if (lattice_flag) {
		compute_magelec_mech(i,j,fi,spi,spj);
		}
		@@ -320,7 +319,9 @@ void PairSpinMagelec::compute(int eflag, int vflag)

		}

		/* ---------------------------------------------------------------------- */
		/* ----------------------------------------------------------------------
		update the pair interactions fmi acting on the spin ii
		------------------------------------------------------------------------- */

		void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
		{
		@@ -332,24 +333,48 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
		double delx,dely,delz;
		double spj[3];

		int i,j,jnum,itype,jtype;
		int ilist,jlist,numneigh,*firstneigh;
		int i,j,jnum,itype,jtype,ntypes;
		int k,locflag;
		int jlist,numneigh,**firstneigh;

		double rsq, inorm;

		ilist = list->ilist;
		numneigh = list->numneigh;
		firstneigh = list->firstneigh;

		i = ilist[ii];
		itype = type[i];
		// check if interaction applies to type of ii

		xi[0] = x[i][0];
		xi[1] = x[i][1];
		xi[2] = x[i][2];
		itype = type[ii];
		ntypes = atom->ntypes;
		locflag = 0;
		k = 1;
		while (k <= ntypes) {
		if (k <= itype) {
		if (setflag[k][itype] == 1) {
		locflag =1;
		break;
		}
		k++;
		} else if (k > itype) {
		if (setflag[itype][k] == 1) {
		locflag =1;
		break;
		}
		k++;
		} else error->all(FLERR,"Wrong type number");
		}

		jlist = firstneigh[i];
		jnum = numneigh[i];
		// if interaction applies to type ii,
		// locflag = 1 and compute pair interaction

		if (locflag == 1) {

		xi[0] = x[ii][0];
		xi[1] = x[ii][1];
		xi[2] = x[ii][2];

		jlist = firstneigh[ii];
		jnum = numneigh[ii];

		for (int jj = 0; jj < jnum; jj++) {

		@@ -372,15 +397,15 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
		eij[2] = -inorm*delz;

		if (rsq <= local_cut2) {
		compute_magelec(i,j,rsq,eij,fmi,spj);
		compute_magelec(ii,j,eij,fmi,spj);
		}
		}
		}

		}

		/* ---------------------------------------------------------------------- */

		void PairSpinMagelec::compute_magelec(int i, int j, double /rsq/, double eij[3], double fmi[3], double spj[3])
		void PairSpinMagelec::compute_magelec(int i, int j, double eij[3], double fmi[3], double spj[3])
		{
		int *type = atom->type;
		int itype, jtype;

src/SPIN/pair_spin_magelec.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -37,7 +37,7 @@ class PairSpinMagelec : public PairSpin {
		void compute(int, int);
		void compute_single_pair(int, double *);

		void compute_magelec(int, int, double, double , double , double *);
		void compute_magelec(int, int, double , double , double *);
		void compute_magelec_mech(int, int, double , double , double *);

		void write_restart(FILE *);

src/SPIN/pair_spin_neel.cpp

+60 −34

Original line number	Diff line number	Diff line
		@@ -330,7 +330,9 @@ void PairSpinNeel::compute(int eflag, int vflag)

		}

		/* ---------------------------------------------------------------------- */
		/* ----------------------------------------------------------------------
		update the pair interactions fmi acting on the spin ii
		------------------------------------------------------------------------- */

		void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
		{
		@@ -342,30 +344,54 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
		double xi[3], rij[3], eij[3];
		double spi[3], spj[3];

		int i,j,jnum,itype,jtype;
		int ilist,jlist,numneigh,*firstneigh;
		int i,j,jnum,itype,jtype,ntypes;
		int k,locflag;
		int jlist,numneigh,**firstneigh;

		double rsq, inorm;

		ilist = list->ilist;
		numneigh = list->numneigh;
		firstneigh = list->firstneigh;

		i = ilist[ii];
		itype = type[i];
		// check if interaction applies to type of ii

		spi[0] = sp[i][0];
		spi[1] = sp[i][1];
		spi[2] = sp[i][2];
		itype = type[ii];
		ntypes = atom->ntypes;
		locflag = 0;
		k = 1;
		while (k <= ntypes) {
		if (k <= itype) {
		if (setflag[k][itype] == 1) {
		locflag =1;
		break;
		}
		k++;
		} else if (k > itype) {
		if (setflag[itype][k] == 1) {
		locflag =1;
		break;
		}
		k++;
		} else error->all(FLERR,"Wrong type number");
		}

		xi[0] = x[i][0];
		xi[1] = x[i][1];
		xi[2] = x[i][2];
		// if interaction applies to type ii,
		// locflag = 1 and compute pair interaction

		if (locflag == 1) {

		spi[0] = sp[ii][0];
		spi[1] = sp[ii][1];
		spi[2] = sp[ii][2];

		xi[0] = x[ii][0];
		xi[1] = x[ii][1];
		xi[2] = x[ii][2];

		eij[0] = eij[1] = eij[2] = 0.0;

		jlist = firstneigh[i];
		jnum = numneigh[i];
		jlist = firstneigh[ii];
		jnum = numneigh[ii];

		for (int jj = 0; jj < jnum; jj++) {

		@@ -389,10 +415,10 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
		eij[2] = inorm*rij[2];

		if (rsq <= local_cut2) {
		compute_neel(i,j,rsq,eij,fmi,spi,spj);
		compute_neel(ii,j,rsq,eij,fmi,spi,spj);
		}
		}
		}

		}

		/* ---------------------------------------------------------------------- */

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