Merge pull request #35 from akohlmey/lj_sf_dipole_sf_correction (60dfdbc0) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_lj_sf_dipole_sf.cpp

+28 −7

Original line number	Diff line number	Diff line
		@@ -31,6 +31,8 @@

		using namespace LAMMPS_NS;

		static int warn_single = 0;

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

		PairLJSFDipoleSF::PairLJSFDipoleSF(LAMMPS *lmp) : Pair(lmp)
		@@ -87,7 +89,6 @@ void PairLJSFDipoleSF::compute(int eflag, int vflag)
		double **torque = atom->torque;
		int *type = atom->type;
		int nlocal = atom->nlocal;
		// The global scaling parameters aren't used anymore
		double *special_coul = force->special_coul;
		double *special_lj = force->special_lj;
		int newton_pair = force->newton_pair;
		@@ -355,7 +356,7 @@ void PairLJSFDipoleSF::settings(int narg, char **arg)

		void PairLJSFDipoleSF::coeff(int narg, char **arg)
		{
		if (narg < 4 \|\| narg > 7)
		if (narg < 4 \|\| narg > 8)
		error->all(FLERR,"Incorrect args for pair coefficients");
		if (!allocated) allocate();

		@@ -366,13 +367,27 @@ void PairLJSFDipoleSF::coeff(int narg, char **arg)
		double epsilon_one = force->numeric(FLERR,arg[2]);
		double sigma_one = force->numeric(FLERR,arg[3]);

		double scale_one = 1.0;
		if (narg >= 5) scale_one = force->numeric(FLERR,arg[4]);

		double cut_lj_one = cut_lj_global;
		double cut_coul_one = cut_coul_global;
		if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]);
		if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]);
		double scale_one = 1.0;
		int iarg = 4;

		if ((narg > iarg) && (strcmp(arg[iarg],"scale") != 0)) {
		cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[iarg]);
		++iarg;
		}
		if ((narg > iarg) && (strcmp(arg[iarg],"scale") != 0)) {
		cut_coul_one = force->numeric(FLERR,arg[iarg]);
		++iarg;
		}
		if (narg > iarg) {
		if (strcmp(arg[iarg],"scale") == 0) {
		scale_one = force->numeric(FLERR,arg[iarg+1]);
		iarg += 2;
		} else error->all(FLERR,"Incorrect args for pair coefficients");
		}
		if (iarg != narg)
		error->all(FLERR,"Incorrect args for pair coefficients");

		int count = 0;
		for (int i = ilo; i <= ihi; i++) {
		@@ -532,6 +547,12 @@ double PairLJSFDipoleSF::single(int i, int j, int itype, int jtype, double rsq,
		double *q = atom->q;
		double **mu = atom->mu;

		if (!warn_single) {
		warn_single = 1;
		if (comm->me == 0) {
		error->warning(FLERR,"Single method for lj/sf/dipole/sf does not compute forces");
		}
		}
		qtmp = q[i];
		xtmp = x[i][0];
		ytmp = x[i][1];

src/USER-OMP/pair_lj_sf_dipole_sf_omp.cpp

+3 −3

Original line number	Diff line number	Diff line
		@@ -247,7 +247,7 @@ void PairLJSFDipoleSFOMP::eval(int iifrom, int iito, ThrData * const thr)

		// total force

		fq = factor_coul*qqrd2e;
		fq = factor_coulqqrd2escale[itype][jtype];
		fx = fqforcecoulx + delxforcelj;
		fy = fqforcecouly + delyforcelj;
		fz = fqforcecoulz + delzforcelj;
		@@ -272,7 +272,7 @@ void PairLJSFDipoleSFOMP::eval(int iifrom, int iito, ThrData * const thr)

		if (EFLAG) {
		if (rsq < cut_coulsq[itype][jtype]) {
		ecoul = (1.0-sqrt(rsq)/sqrt(cut_coulsq[itype][jtype]));
		ecoul = (1.0-sqrt(rsq/cut_coulsq[itype][jtype]));
		ecoul *= ecoul;
		ecoul = qtmp q[j] * rinv;
		if (mu[i].w > 0.0 && mu[j].w > 0.0)
		@@ -281,7 +281,7 @@ void PairLJSFDipoleSFOMP::eval(int iifrom, int iito, ThrData * const thr)
		ecoul += -q[j] * r3inv * pqfac * pidotr;
		if (mu[j].w > 0.0 && qtmp != 0.0)
		ecoul += qtmp * r3inv * qpfac * pjdotr;
		ecoul = factor_coulqqrd2e;
		ecoul = factor_coulqqrd2e*scale[itype][jtype];
		} else ecoul = 0.0;

		if (rsq < cut_ljsq[itype][jtype]) {

Admin message