mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@928 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
parent
1cb7d1d487
commit
6644463908
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@ -16,9 +16,9 @@
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#include "pair_dipole_cut.h"
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#include "atom.h"
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#include "neighbor.h"
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#include "neigh_list.h"
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#include "comm.h"
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#include "force.h"
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#include "update.h"
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#include "memory.h"
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#include "error.h"
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@ -29,7 +29,10 @@ using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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PairDipoleCut::PairDipoleCut(LAMMPS *lmp) : Pair(lmp) {}
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PairDipoleCut::PairDipoleCut(LAMMPS *lmp) : Pair(lmp)
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{
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single_enable = 0;
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}
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/* ---------------------------------------------------------------------- */
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@ -57,7 +60,7 @@ PairDipoleCut::~PairDipoleCut()
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void PairDipoleCut::compute(int eflag, int vflag)
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{
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int i,j,k,numneigh,itype,jtype;
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int i,j,ii,jj,inum,jnum,itype,jtype;
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double qtmp,xtmp,ytmp,ztmp,delx,dely,delz;
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double rsq,rinv,r2inv,r6inv,r3inv,r5inv,r7inv;
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double forcecoulx,forcecouly,forcecoulz,fforce,crossx,crossy,crossz;
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@ -66,15 +69,13 @@ void PairDipoleCut::compute(int eflag, int vflag)
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double pdotp,pidotr,pjdotr,pre1,pre2,pre3,pre4;
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double forcelj,factor_coul,factor_lj;
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double factor,phicoul,philj;
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int *neighs;
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double **f;
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int *ilist,*jlist,*numneigh,**firstneigh;
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eng_vdwl = eng_coul = 0.0;
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if (vflag) for (i = 0; i < 6; i++) virial[i] = 0.0;
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if (vflag == 2) f = update->f_pair;
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else f = atom->f;
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double **x = atom->x;
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double **f = atom->f;
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double *q = atom->q;
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double **mu = atom->mu;
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double **torque = atom->torque;
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@ -87,19 +88,25 @@ void PairDipoleCut::compute(int eflag, int vflag)
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int newton_pair = force->newton_pair;
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double qqrd2e = force->qqrd2e;
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inum = list->inum;
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ilist = list->ilist;
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numneigh = list->numneigh;
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firstneigh = list->firstneigh;
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// loop over neighbors of my atoms
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for (i = 0; i < nlocal; i++) {
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for (ii = 0; ii < inum; ii++) {
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i = ilist[ii];
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qtmp = q[i];
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xtmp = x[i][0];
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ytmp = x[i][1];
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ztmp = x[i][2];
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itype = type[i];
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neighs = neighbor->firstneigh[i];
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numneigh = neighbor->numneigh[i];
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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (k = 0; k < numneigh; k++) {
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j = neighs[k];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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if (j < nall) factor_coul = factor_lj = 1.0;
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else {
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@ -361,6 +368,20 @@ void PairDipoleCut::coeff(int narg, char **arg)
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if (count == 0) error->all("Incorrect args for pair coefficients");
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}
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/* ----------------------------------------------------------------------
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init specific to this pair style
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------------------------------------------------------------------------- */
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void PairDipoleCut::init_style()
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{
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if (!atom->q_flag || !atom->mu_flag ||
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!atom->torque_flag || atom->dipole == NULL)
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error->all("Pair dipole/cut requires atom attributes "
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"q, mu, torque, dipole");
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int irequest = neighbor->request(this);
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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@ -400,18 +421,6 @@ double PairDipoleCut::init_one(int i, int j)
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return cut;
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}
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/* ----------------------------------------------------------------------
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init specific to this pair style
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------------------------------------------------------------------------- */
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void PairDipoleCut::init_style()
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{
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if (!atom->q_flag || !atom->mu_flag ||
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!atom->torque_flag || atom->dipole == NULL)
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error->all("Pair dipole/cut requires atom attributes "
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"q, mu, torque, dipole");
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to restart file
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------------------------------------------------------------------------- */
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@ -493,133 +502,3 @@ void PairDipoleCut::read_restart_settings(FILE *fp)
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MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
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MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
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}
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/* ---------------------------------------------------------------------- */
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void PairDipoleCut::single(int i, int j, int itype, int jtype, double rsq,
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double factor_coul, double factor_lj, int eflag,
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One &one)
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{
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double rinv,r2inv,r6inv,r3inv,r5inv,r7inv;
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double forcecoulx,forcecouly,forcecoulz,fforce,crossx,crossy,crossz;
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double tixcoul,tiycoul,tizcoul,tjxcoul,tjycoul,tjzcoul;
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double pdotp,pdotr,pidotr,pjdotr,pre1,pre2,pre3,pre4;
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double fq,forcelj,phicoul,philj;
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double delx = atom->x[i][0] - atom->x[j][0];
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double dely = atom->x[i][1] - atom->x[j][1];
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double delz = atom->x[i][2] - atom->x[j][2];
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r2inv = 1.0/rsq;
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rinv = sqrt(r2inv);
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forcecoulx = forcecouly = forcecoulz = 0.0;
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tixcoul = tiycoul = tizcoul = 0.0;
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tjxcoul = tjycoul = tjzcoul = 0.0;
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if (rsq < cut_coulsq[itype][jtype]) {
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double **mu = atom->mu;
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if (atom->q[i] != 0.0 && atom->q[j] != 0.0) {
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r3inv = r2inv*rinv;
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pre1 = atom->q[i]*atom->q[j]*r3inv;
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forcecoulx += pre1*delx;
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forcecouly += pre1*dely;
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forcecoulz += pre1*delz;
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}
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if (atom->dipole[itype] > 0.0 && atom->dipole[jtype] > 0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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r7inv = r5inv*r2inv;
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pdotp = mu[i][0]*mu[j][0] + mu[i][1]*mu[j][1] + mu[i][2]*mu[j][2];
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pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
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pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
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pre1 = 3.0*r5inv*pdotp - 15.0*r7inv*pidotr*pjdotr;
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pre2 = 3.0*r5inv*pjdotr;
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pre3 = 3.0*r5inv*pidotr;
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pre4 = -1.0*r3inv;
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forcecoulx += pre1*delx + pre2*mu[i][0] + pre3*mu[j][0];
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forcecouly += pre1*dely + pre2*mu[i][1] + pre3*mu[j][1];
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forcecoulz += pre1*delz + pre2*mu[i][2] + pre3*mu[j][2];
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crossx = pre4 * (mu[i][1]*mu[j][2] - mu[i][2]*mu[j][1]);
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crossy = pre4 * (mu[i][2]*mu[j][0] - mu[i][0]*mu[j][2]);
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crossz = pre4 * (mu[i][0]*mu[j][1] - mu[i][1]*mu[j][0]);
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tixcoul += crossx + pre2 * (mu[i][1]*delz - mu[i][2]*dely);
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tiycoul += crossy + pre2 * (mu[i][2]*delx - mu[i][0]*delz);
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tizcoul += crossz + pre2 * (mu[i][0]*dely - mu[i][1]*delx);
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tjxcoul += -crossx + pre3 * (mu[j][1]*delz - mu[j][2]*dely);
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tjycoul += -crossy + pre3 * (mu[j][2]*delx - mu[j][0]*delz);
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tjzcoul += -crossz + pre3 * (mu[j][0]*dely - mu[j][1]*delx);
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} else if (atom->dipole[itype] > 0.0 && atom->q[j] != 0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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pdotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
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pre1 = 3.0*atom->q[j]*r5inv * pdotr;
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pre2 = atom->q[j]*r3inv;
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forcecoulx += pre2*mu[i][0] - pre1*delx;
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forcecouly += pre2*mu[i][1] - pre1*dely;
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forcecoulz += pre2*mu[i][2] - pre1*delz;
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tixcoul += pre2 * (mu[i][1]*delz - mu[i][2]*dely);
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tiycoul += pre2 * (mu[i][2]*delx - mu[i][0]*delz);
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tizcoul += pre2 * (mu[i][0]*dely - mu[i][1]*delx);
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} else if (atom->dipole[jtype] > 0.0 && atom->q[i] != 0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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pdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
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pre1 = 3.0*atom->q[i]*r5inv * pdotr;
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pre2 = atom->q[i]*r3inv;
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forcecoulx += pre1*delx - pre2*mu[j][0];
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forcecouly += pre1*dely - pre2*mu[j][1];
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forcecoulz += pre1*delz - pre2*mu[j][2];
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tjxcoul += -pre2 * (mu[j][1]*delz - mu[j][2]*dely);
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tjycoul += -pre2 * (mu[j][2]*delx - mu[j][0]*delz);
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tjzcoul += -pre2 * (mu[j][0]*dely - mu[j][1]*delx);
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}
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}
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if (rsq < cut_ljsq[itype][jtype]) {
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r6inv = r2inv*r2inv*r2inv;
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forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
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fforce = factor_lj * forcelj*r2inv;
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} else fforce = 0.0;
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fq = factor_coul*force->qqrd2e;
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one.fx = fq*forcecoulx + delx*fforce;
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one.fy = fq*forcecouly + dely*fforce;
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one.fz = fq*forcecoulz + delz*fforce;
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one.tix = fq*tixcoul;
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one.tiy = fq*tiycoul;
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one.tiz = fq*tizcoul;
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one.tjx = fq*tjxcoul;
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one.tjy = fq*tjycoul;
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one.tjz = fq*tjzcoul;
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if (eflag) {
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if (rsq < cut_coulsq[itype][jtype]) {
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phicoul = atom->q[i]*atom->q[j]*rinv;
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if (atom->dipole[itype] > 0.0 && atom->dipole[jtype] > 0.0)
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phicoul += r3inv*pdotp - 3.0*r5inv*pidotr*pjdotr;
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else if (atom->dipole[itype] > 0.0 && atom->q[j] != 0.0)
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phicoul += -pre2*pdotr;
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else if (atom->dipole[jtype] > 0.0 && atom->q[i] != 0.0)
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phicoul += pre2*pdotr;
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one.eng_coul = factor_coul*force->qqrd2e*phicoul;
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} else one.eng_coul = 0.0;
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if (rsq < cut_ljsq[itype][jtype]) {
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philj = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
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offset[itype][jtype];
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one.eng_vdwl = factor_lj*philj;
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} else one.eng_vdwl = 0.0;
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}
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}
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@ -25,13 +25,12 @@ class PairDipoleCut : public Pair {
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void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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double init_one(int, int);
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void init_style();
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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void single(int, int, int, int, double, double, double, int, One &);
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private:
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double cut_lj_global,cut_coul_global;
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