diff --git a/src/USER-MISC/Install.sh b/src/USER-MISC/Install.sh
index 9d11561d8..4d9ac38c7 100644
--- a/src/USER-MISC/Install.sh
+++ b/src/USER-MISC/Install.sh
@@ -1,19 +1,23 @@
# Install/unInstall package files in LAMMPS
if (test $1 = 1) then
cp compute_temp_rotate.cpp ..
cp fix_addtorque.cpp ..
+ cp pair_dipole_sf.cpp ..
cp compute_temp_rotate.h ..
cp fix_addtorque.h ..
+ cp pair_dipole_sf.h ..
elif (test $1 = 0) then
rm -f ../compute_temp_rotate.cpp
rm -f ../fix_addtorque.cpp
+ rm -f ../pair_dipole_sf.cpp
rm -f ../compute_temp_rotate.h
rm -f ../fix_addtorque.h
+ rm -f ../pair_dipole_sf.h
fi
diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index c75804f56..575d31b56 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -1,20 +1,21 @@
The files in this directory are a potpourri of (mostly) unrelated
features contributed to LAMMPS by users. Each feature is a single
file (actually a *.cpp and *.h file).
More information about each feature can be found by reading its doc
page in the LAMMPS doc directory. This link points to the doc
page for all LAMMPS commands:
http://lammps.sandia.gov/doc/Section_commands.html#3_5\
User-contributed features are listed at the bottom of the fix,
compute, pair, etc sections.
You should contact the author if you have specific questions about the
feature or its code.
------------------------------------------------------------
compute temp/rotate, Laurent Joly (U Lyon, France), ljoly.ulyon at gmail.com, 8Aug11
fix addtorque, Laurent Joly (U Lyon, France), ljoly.ulyon at gmail.com, 8Aug11
+pair dipole/sf, Mario Orsi, orsimario at gmail.com, 8Aug11
diff --git a/src/USER-MISC/pair_dipole_sf.cpp b/src/USER-MISC/pair_dipole_sf.cpp
new file mode 100644
index 000000000..f43757179
--- /dev/null
+++ b/src/USER-MISC/pair_dipole_sf.cpp
@@ -0,0 +1,507 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Mario Orsi (U Southampton), orsimario@gmail.com
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdlib.h"
+#include "pair_dipole_sf.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define MIN(a,b) ((a) < (b) ? (a) : (b))
+#define MAX(a,b) ((a) > (b) ? (a) : (b))
+
+/* ---------------------------------------------------------------------- */
+
+PairDipoleSF::PairDipoleSF(LAMMPS *lmp) : Pair(lmp)
+{
+ single_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairDipoleSF::~PairDipoleSF()
+{
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+
+ memory->destroy(cut_lj);
+ memory->destroy(cut_ljsq);
+ memory->destroy(cut_coul);
+ memory->destroy(cut_coulsq);
+ memory->destroy(epsilon);
+ memory->destroy(sigma);
+ memory->destroy(lj1);
+ memory->destroy(lj2);
+ memory->destroy(lj3);
+ memory->destroy(lj4);
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairDipoleSF::compute(int eflag, int vflag)
+{
+ int i,j,ii,jj,inum,jnum,itype,jtype;
+ double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fx,fy,fz;
+ double rsq,rinv,r2inv,r6inv,r3inv,r5inv;
+ double forcecoulx,forcecouly,forcecoulz,crossx,crossy,crossz;
+ double tixcoul,tiycoul,tizcoul,tjxcoul,tjycoul,tjzcoul;
+ double fq,pdotp,pidotr,pjdotr,pre1,pre2,pre3,pre4;
+ double forcelj,factor_coul,factor_lj;
+ double presf,afac,bfac,pqfac,qpfac,forceljcut,forceljsf;
+ double aforcecoulx,aforcecouly,aforcecoulz;
+ double bforcecoulx,bforcecouly,bforcecoulz;
+ double rcutlj2inv, rcutcoul2inv,rcutlj6inv;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ evdwl = ecoul = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ double *q = atom->q;
+ double **mu = atom->mu;
+ double **torque = atom->torque;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+ double *special_coul = force->special_coul;
+ double *special_lj = force->special_lj;
+ int newton_pair = force->newton_pair;
+ double qqrd2e = force->qqrd2e;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // loop over neighbors of my atoms
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ qtmp = q[i];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ itype = type[i];
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ factor_lj = special_lj[sbmask(j)];
+ factor_coul = special_coul[sbmask(j)];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+ jtype = type[j];
+
+ if (rsq < cutsq[itype][jtype]) {
+ r2inv = 1.0/rsq;
+ rinv = sqrt(r2inv);
+
+ // atom can have both a charge and dipole
+ // i,j = charge-charge, dipole-dipole, dipole-charge, or charge-dipole
+
+ forcecoulx = forcecouly = forcecoulz = 0.0;
+ tixcoul = tiycoul = tizcoul = 0.0;
+ tjxcoul = tjycoul = tjzcoul = 0.0;
+
+ if (rsq < cut_coulsq[itype][jtype]) {
+
+ if (qtmp != 0.0 && q[j] != 0.0) {
+ pre1 = qtmp*q[j]*rinv*(r2inv-1.0/cut_coulsq[itype][jtype]);
+
+ forcecoulx += pre1*delx;
+ forcecouly += pre1*dely;
+ forcecoulz += pre1*delz;
+ }
+
+ if (mu[i][3] > 0.0 && mu[j][3] > 0.0) {
+ r3inv = r2inv*rinv;
+ r5inv = r3inv*r2inv;
+ rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
+
+ pdotp = mu[i][0]*mu[j][0] + mu[i][1]*mu[j][1] + mu[i][2]*mu[j][2];
+ pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
+ pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
+
+ afac = 1.0 - rsq*rsq * rcutcoul2inv*rcutcoul2inv;
+ pre1 = afac * ( pdotp - 3.0 * r2inv * pidotr * pjdotr );
+ aforcecoulx = pre1*delx;
+ aforcecouly = pre1*dely;
+ aforcecoulz = pre1*delz;
+
+ bfac = 1.0 - 4.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv) +
+ 3.0*rsq*rsq*rcutcoul2inv*rcutcoul2inv;
+ presf = 2.0 * r2inv * pidotr * pjdotr;
+ bforcecoulx = bfac * (pjdotr*mu[i][0]+pidotr*mu[j][0]-presf*delx);
+ bforcecouly = bfac * (pjdotr*mu[i][1]+pidotr*mu[j][1]-presf*dely);
+ bforcecoulz = bfac * (pjdotr*mu[i][2]+pidotr*mu[j][2]-presf*delz);
+
+ forcecoulx += 3.0 * r5inv * ( aforcecoulx + bforcecoulx );
+ forcecouly += 3.0 * r5inv * ( aforcecouly + bforcecouly );
+ forcecoulz += 3.0 * r5inv * ( aforcecoulz + bforcecoulz );
+
+ pre2 = 3.0 * bfac * r5inv * pjdotr;
+ pre3 = 3.0 * bfac * r5inv * pidotr;
+ pre4 = -bfac * r3inv;
+
+ crossx = pre4 * (mu[i][1]*mu[j][2] - mu[i][2]*mu[j][1]);
+ crossy = pre4 * (mu[i][2]*mu[j][0] - mu[i][0]*mu[j][2]);
+ crossz = pre4 * (mu[i][0]*mu[j][1] - mu[i][1]*mu[j][0]);
+
+ tixcoul += crossx + pre2 * (mu[i][1]*delz - mu[i][2]*dely);
+ tiycoul += crossy + pre2 * (mu[i][2]*delx - mu[i][0]*delz);
+ tizcoul += crossz + pre2 * (mu[i][0]*dely - mu[i][1]*delx);
+ tjxcoul += -crossx + pre3 * (mu[j][1]*delz - mu[j][2]*dely);
+ tjycoul += -crossy + pre3 * (mu[j][2]*delx - mu[j][0]*delz);
+ tjzcoul += -crossz + pre3 * (mu[j][0]*dely - mu[j][1]*delx);
+ }
+
+ if (mu[i][3] > 0.0 && q[j] != 0.0) {
+ r3inv = r2inv*rinv;
+ r5inv = r3inv*r2inv;
+ pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
+ rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
+ pre1 = 3.0 * q[j] * r5inv * pidotr * (1-rsq*rcutcoul2inv);
+ pqfac = 1.0 - 3.0*rsq*rcutcoul2inv +
+ 2.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv);
+ pre2 = q[j] * r3inv * pqfac;
+
+ forcecoulx += pre2*mu[i][0] - pre1*delx;
+ forcecouly += pre2*mu[i][1] - pre1*dely;
+ forcecoulz += pre2*mu[i][2] - pre1*delz;
+ tixcoul += pre2 * (mu[i][1]*delz - mu[i][2]*dely);
+ tiycoul += pre2 * (mu[i][2]*delx - mu[i][0]*delz);
+ tizcoul += pre2 * (mu[i][0]*dely - mu[i][1]*delx);
+ }
+
+ if (mu[j][3] > 0.0 && qtmp != 0.0) {
+ r3inv = r2inv*rinv;
+ r5inv = r3inv*r2inv;
+ pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
+ rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
+ pre1 = 3.0 * qtmp * r5inv * pjdotr * (1-rsq*rcutcoul2inv);
+ qpfac = 1.0 - 3.0*rsq*rcutcoul2inv +
+ 2.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv);
+ pre2 = qtmp * r3inv * qpfac;
+
+ forcecoulx += pre1*delx - pre2*mu[j][0];
+ forcecouly += pre1*dely - pre2*mu[j][1];
+ forcecoulz += pre1*delz - pre2*mu[j][2];
+ tjxcoul += -pre2 * (mu[j][1]*delz - mu[j][2]*dely);
+ tjycoul += -pre2 * (mu[j][2]*delx - mu[j][0]*delz);
+ tjzcoul += -pre2 * (mu[j][0]*dely - mu[j][1]*delx);
+ }
+ }
+
+ // LJ interaction
+
+ if (rsq < cut_ljsq[itype][jtype]) {
+ r6inv = r2inv*r2inv*r2inv;
+ forceljcut = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype])*r2inv;
+
+ rcutlj2inv = 1.0 / cut_ljsq[itype][jtype];
+ rcutlj6inv = rcutlj2inv * rcutlj2inv * rcutlj2inv;
+ forceljsf = (lj1[itype][jtype]*rcutlj6inv - lj2[itype][jtype]) *
+ rcutlj6inv * rcutlj2inv;
+
+ forcelj = factor_lj * (forceljcut - forceljsf);
+ } else forcelj = 0.0;
+
+ // total force
+
+ fq = factor_coul*qqrd2e;
+ fx = fq*forcecoulx + delx*forcelj;
+ fy = fq*forcecouly + dely*forcelj;
+ fz = fq*forcecoulz + delz*forcelj;
+
+ // force & torque accumulation
+
+ f[i][0] += fx;
+ f[i][1] += fy;
+ f[i][2] += fz;
+ torque[i][0] += fq*tixcoul;
+ torque[i][1] += fq*tiycoul;
+ torque[i][2] += fq*tizcoul;
+
+ if (newton_pair || j < nlocal) {
+ f[j][0] -= fx;
+ f[j][1] -= fy;
+ f[j][2] -= fz;
+ torque[j][0] += fq*tjxcoul;
+ torque[j][1] += fq*tjycoul;
+ torque[j][2] += fq*tjzcoul;
+ }
+
+ if (eflag) {
+ if (rsq < cut_coulsq[itype][jtype]) {
+ ecoul = qtmp * q[j] * rinv *
+ pow((1.0-sqrt(rsq)/sqrt(cut_coulsq[itype][jtype])),2);
+ if (mu[i][3] > 0.0 && mu[j][3] > 0.0)
+ ecoul += bfac * (r3inv*pdotp - 3.0*r5inv*pidotr*pjdotr);
+ if (mu[i][3] > 0.0 && q[j] != 0.0)
+ ecoul += -q[j] * r3inv * pqfac * pidotr;
+ if (mu[j][3] > 0.0 && qtmp != 0.0)
+ ecoul += qtmp * r3inv * qpfac * pjdotr;
+ ecoul *= factor_coul*qqrd2e;
+ } else ecoul = 0.0;
+
+ if (rsq < cut_ljsq[itype][jtype]) {
+ evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype])+
+ rcutlj6inv*(6*lj3[itype][jtype]*rcutlj6inv-3*lj4[itype][jtype])*
+ rsq*rcutlj2inv+
+ rcutlj6inv*(-7*lj3[itype][jtype]*rcutlj6inv+4*lj4[itype][jtype]);
+ evdwl *= factor_lj;
+ } else evdwl = 0.0;
+ }
+
+ if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
+ evdwl,ecoul,fx,fy,fz,delx,dely,delz);
+ }
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairDipoleSF::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+ memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
+ memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memory->create(cut_coul,n+1,n+1,"pair:cut_coul");
+ memory->create(cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memory->create(epsilon,n+1,n+1,"pair:epsilon");
+ memory->create(sigma,n+1,n+1,"pair:sigma");
+ memory->create(lj1,n+1,n+1,"pair:lj1");
+ memory->create(lj2,n+1,n+1,"pair:lj2");
+ memory->create(lj3,n+1,n+1,"pair:lj3");
+ memory->create(lj4,n+1,n+1,"pair:lj4");
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairDipoleSF::settings(int narg, char **arg)
+{
+ if (narg < 1 || narg > 2)
+ error->all("Incorrect args in pair_style command");
+
+ cut_lj_global = force->numeric(arg[0]);
+ if (narg == 1) cut_coul_global = cut_lj_global;
+ else cut_coul_global = force->numeric(arg[1]);
+
+ // reset cutoffs that have been explicitly set
+
+ if (allocated) {
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i+1; j <= atom->ntypes; j++)
+ if (setflag[i][j]) {
+ cut_lj[i][j] = cut_lj_global;
+ cut_coul[i][j] = cut_coul_global;
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairDipoleSF::coeff(int narg, char **arg)
+{
+ if (narg < 4 || narg > 6)
+ error->all("Incorrect args for pair coefficients");
+ if (!allocated) allocate();
+
+ int ilo,ihi,jlo,jhi;
+ force->bounds(arg[0],atom->ntypes,ilo,ihi);
+ force->bounds(arg[1],atom->ntypes,jlo,jhi);
+
+ double epsilon_one = force->numeric(arg[2]);
+ double sigma_one = force->numeric(arg[3]);
+
+ double cut_lj_one = cut_lj_global;
+ double cut_coul_one = cut_coul_global;
+ if (narg >= 5) cut_coul_one = cut_lj_one = force->numeric(arg[4]);
+ if (narg == 6) cut_coul_one = force->numeric(arg[5]);
+
+ int count = 0;
+ for (int i = ilo; i <= ihi; i++) {
+ for (int j = MAX(jlo,i); j <= jhi; j++) {
+ epsilon[i][j] = epsilon_one;
+ sigma[i][j] = sigma_one;
+ cut_lj[i][j] = cut_lj_one;
+ cut_coul[i][j] = cut_coul_one;
+ setflag[i][j] = 1;
+ count++;
+ }
+ }
+
+ if (count == 0) error->all("Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairDipoleSF::init_style()
+{
+ if (!atom->q_flag || !atom->mu_flag || !atom->torque_flag)
+ error->all("Pair dipole/sf requires atom attributes q, mu, torque");
+
+ neighbor->request(this);
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairDipoleSF::init_one(int i, int j)
+{
+ if (setflag[i][j] == 0) {
+ epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+ sigma[i][i],sigma[j][j]);
+ sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+ cut_lj[i][j] = mix_distance(cut_lj[i][i],cut_lj[j][j]);
+ cut_coul[i][j] = mix_distance(cut_coul[i][i],cut_coul[j][j]);
+ }
+
+ double cut = MAX(cut_lj[i][j],cut_coul[i][j]);
+ cut_ljsq[i][j] = cut_lj[i][j] * cut_lj[i][j];
+ cut_coulsq[i][j] = cut_coul[i][j] * cut_coul[i][j];
+
+ lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
+ lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+ lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
+ lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+
+ cut_ljsq[j][i] = cut_ljsq[i][j];
+ cut_coulsq[j][i] = cut_coulsq[i][j];
+ lj1[j][i] = lj1[i][j];
+ lj2[j][i] = lj2[i][j];
+ lj3[j][i] = lj3[i][j];
+ lj4[j][i] = lj4[i][j];
+
+ return cut;
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairDipoleSF::write_restart(FILE *fp)
+{
+ write_restart_settings(fp);
+
+ int i,j;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ fwrite(&setflag[i][j],sizeof(int),1,fp);
+ if (setflag[i][j]) {
+ fwrite(&epsilon[i][j],sizeof(double),1,fp);
+ fwrite(&sigma[i][j],sizeof(double),1,fp);
+ fwrite(&cut_lj[i][j],sizeof(double),1,fp);
+ fwrite(&cut_coul[i][j],sizeof(double),1,fp);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairDipoleSF::read_restart(FILE *fp)
+{
+ read_restart_settings(fp);
+
+ allocate();
+
+ int i,j;
+ int me = comm->me;
+ for (i = 1; i <= atom->ntypes; i++)
+ for (j = i; j <= atom->ntypes; j++) {
+ if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+ MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+ if (setflag[i][j]) {
+ if (me == 0) {
+ fread(&epsilon[i][j],sizeof(double),1,fp);
+ fread(&sigma[i][j],sizeof(double),1,fp);
+ fread(&cut_lj[i][j],sizeof(double),1,fp);
+ fread(&cut_coul[i][j],sizeof(double),1,fp);
+ }
+ MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_coul[i][j],1,MPI_DOUBLE,0,world);
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairDipoleSF::write_restart_settings(FILE *fp)
+{
+ fwrite(&cut_lj_global,sizeof(double),1,fp);
+ fwrite(&cut_coul_global,sizeof(double),1,fp);
+ fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+ proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairDipoleSF::read_restart_settings(FILE *fp)
+{
+ if (comm->me == 0) {
+ fread(&cut_lj_global,sizeof(double),1,fp);
+ fread(&cut_coul_global,sizeof(double),1,fp);
+ fread(&mix_flag,sizeof(int),1,fp);
+ }
+ MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&cut_coul_global,1,MPI_DOUBLE,0,world);
+ MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
diff --git a/src/USER-MISC/pair_dipole_sf.h b/src/USER-MISC/pair_dipole_sf.h
new file mode 100644
index 000000000..bed71801f
--- /dev/null
+++ b/src/USER-MISC/pair_dipole_sf.h
@@ -0,0 +1,54 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(dipole/sf,PairDipoleSF)
+
+#else
+
+#ifndef LMP_PAIR_DIPOLE_SF_H
+#define LMP_PAIR_DIPOLE_SF_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairDipoleSF : public Pair {
+ public:
+ PairDipoleSF(class LAMMPS *);
+ ~PairDipoleSF();
+ void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ double init_one(int, int);
+ void write_restart(FILE *);
+ void read_restart(FILE *);
+ void write_restart_settings(FILE *);
+ void read_restart_settings(FILE *);
+
+ private:
+ double cut_lj_global,cut_coul_global;
+ double **cut_lj,**cut_ljsq;
+ double **cut_coul,**cut_coulsq;
+ double **epsilon,**sigma;
+ double **lj1,**lj2,**lj3,**lj4;
+
+ void allocate();
+};
+
+}
+
+#endif
+#endif