Commit JT 020419 (9915a672) · Commits · 郑智淋 / lammps

src/SPIN/pair_spin_exchange.cpp

+1 −1

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)

src/SPIN/pair_spin_magelec.cpp

+42 −35

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);
		}
		@@ -332,18 +331,24 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3])
		double delx,dely,delz;
		double spj[3];

		int i,j,jnum,itype,jtype;
		int i,j,inum,jnum,itype,jtype;
		int ilist,jlist,numneigh,*firstneigh;

		double rsq, inorm;

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

		// compute pair if

		if (ii < inum) {

		i = ilist[ii];
		itype = type[i];

		xi[0] = xi[1] = xi[2] = 0.0;
		xi[0] = x[i][0];
		xi[1] = x[i][1];
		xi[2] = x[i][2];
		@@ -372,15 +377,17 @@ 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(i,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 *);

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