git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6638 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -4,16 +4,20 @@ if (test $1 = 1) then
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cp compute_temp_rotate.cpp ..
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cp fix_addtorque.cpp ..
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cp pair_dipole_sf.cpp ..
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cp compute_temp_rotate.h ..
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cp fix_addtorque.h ..
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cp pair_dipole_sf.h ..
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elif (test $1 = 0) then
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rm -f ../compute_temp_rotate.cpp
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rm -f ../fix_addtorque.cpp
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rm -f ../pair_dipole_sf.cpp
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rm -f ../compute_temp_rotate.h
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rm -f ../fix_addtorque.h
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rm -f ../pair_dipole_sf.h
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fi
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@ -18,3 +18,4 @@ feature or its code.
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compute temp/rotate, Laurent Joly (U Lyon, France), ljoly.ulyon at gmail.com, 8Aug11
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fix addtorque, Laurent Joly (U Lyon, France), ljoly.ulyon at gmail.com, 8Aug11
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pair dipole/sf, Mario Orsi, orsimario at gmail.com, 8Aug11
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507
src/USER-MISC/pair_dipole_sf.cpp
Normal file
507
src/USER-MISC/pair_dipole_sf.cpp
Normal file
@ -0,0 +1,507 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Mario Orsi (U Southampton), orsimario@gmail.com
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------------------------------------------------------------------------- */
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#include "math.h"
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#include "stdlib.h"
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#include "pair_dipole_sf.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 "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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#define MIN(a,b) ((a) < (b) ? (a) : (b))
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#define MAX(a,b) ((a) > (b) ? (a) : (b))
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/* ---------------------------------------------------------------------- */
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PairDipoleSF::PairDipoleSF(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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PairDipoleSF::~PairDipoleSF()
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{
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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memory->destroy(cut_lj);
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memory->destroy(cut_ljsq);
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memory->destroy(cut_coul);
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memory->destroy(cut_coulsq);
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memory->destroy(epsilon);
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memory->destroy(sigma);
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memory->destroy(lj1);
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memory->destroy(lj2);
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memory->destroy(lj3);
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memory->destroy(lj4);
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}
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}
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/* ---------------------------------------------------------------------- */
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void PairDipoleSF::compute(int eflag, int vflag)
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{
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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,evdwl,ecoul,fx,fy,fz;
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double rsq,rinv,r2inv,r6inv,r3inv,r5inv;
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double forcecoulx,forcecouly,forcecoulz,crossx,crossy,crossz;
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double tixcoul,tiycoul,tizcoul,tjxcoul,tjycoul,tjzcoul;
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double fq,pdotp,pidotr,pjdotr,pre1,pre2,pre3,pre4;
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double forcelj,factor_coul,factor_lj;
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double presf,afac,bfac,pqfac,qpfac,forceljcut,forceljsf;
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double aforcecoulx,aforcecouly,aforcecoulz;
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double bforcecoulx,bforcecouly,bforcecoulz;
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double rcutlj2inv, rcutcoul2inv,rcutlj6inv;
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int *ilist,*jlist,*numneigh,**firstneigh;
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evdwl = ecoul = 0.0;
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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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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int *type = atom->type;
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int nlocal = atom->nlocal;
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double *special_coul = force->special_coul;
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double *special_lj = force->special_lj;
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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 (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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jlist = firstneigh[i];
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jnum = numneigh[i];
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for (jj = 0; jj < jnum; jj++) {
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j = jlist[jj];
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factor_lj = special_lj[sbmask(j)];
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factor_coul = special_coul[sbmask(j)];
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j &= NEIGHMASK;
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delx = xtmp - x[j][0];
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dely = ytmp - x[j][1];
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delz = ztmp - x[j][2];
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rsq = delx*delx + dely*dely + delz*delz;
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jtype = type[j];
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if (rsq < cutsq[itype][jtype]) {
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r2inv = 1.0/rsq;
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rinv = sqrt(r2inv);
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// atom can have both a charge and dipole
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// i,j = charge-charge, dipole-dipole, dipole-charge, or charge-dipole
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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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if (qtmp != 0.0 && q[j] != 0.0) {
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pre1 = qtmp*q[j]*rinv*(r2inv-1.0/cut_coulsq[itype][jtype]);
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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 (mu[i][3] > 0.0 && mu[j][3] > 0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
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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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afac = 1.0 - rsq*rsq * rcutcoul2inv*rcutcoul2inv;
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pre1 = afac * ( pdotp - 3.0 * r2inv * pidotr * pjdotr );
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aforcecoulx = pre1*delx;
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aforcecouly = pre1*dely;
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aforcecoulz = pre1*delz;
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bfac = 1.0 - 4.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv) +
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3.0*rsq*rsq*rcutcoul2inv*rcutcoul2inv;
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presf = 2.0 * r2inv * pidotr * pjdotr;
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bforcecoulx = bfac * (pjdotr*mu[i][0]+pidotr*mu[j][0]-presf*delx);
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bforcecouly = bfac * (pjdotr*mu[i][1]+pidotr*mu[j][1]-presf*dely);
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bforcecoulz = bfac * (pjdotr*mu[i][2]+pidotr*mu[j][2]-presf*delz);
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forcecoulx += 3.0 * r5inv * ( aforcecoulx + bforcecoulx );
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forcecouly += 3.0 * r5inv * ( aforcecouly + bforcecouly );
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forcecoulz += 3.0 * r5inv * ( aforcecoulz + bforcecoulz );
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pre2 = 3.0 * bfac * r5inv * pjdotr;
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pre3 = 3.0 * bfac * r5inv * pidotr;
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pre4 = -bfac * r3inv;
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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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}
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if (mu[i][3] > 0.0 && q[j] != 0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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pidotr = mu[i][0]*delx + mu[i][1]*dely + mu[i][2]*delz;
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rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
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pre1 = 3.0 * q[j] * r5inv * pidotr * (1-rsq*rcutcoul2inv);
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pqfac = 1.0 - 3.0*rsq*rcutcoul2inv +
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2.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv);
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pre2 = q[j] * r3inv * pqfac;
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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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}
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if (mu[j][3] > 0.0 && qtmp != 0.0) {
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r3inv = r2inv*rinv;
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r5inv = r3inv*r2inv;
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pjdotr = mu[j][0]*delx + mu[j][1]*dely + mu[j][2]*delz;
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rcutcoul2inv=1.0/cut_coulsq[itype][jtype];
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pre1 = 3.0 * qtmp * r5inv * pjdotr * (1-rsq*rcutcoul2inv);
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qpfac = 1.0 - 3.0*rsq*rcutcoul2inv +
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2.0*rsq*sqrt(rsq)*rcutcoul2inv*sqrt(rcutcoul2inv);
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pre2 = qtmp * r3inv * qpfac;
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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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// LJ interaction
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if (rsq < cut_ljsq[itype][jtype]) {
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r6inv = r2inv*r2inv*r2inv;
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forceljcut = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype])*r2inv;
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rcutlj2inv = 1.0 / cut_ljsq[itype][jtype];
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rcutlj6inv = rcutlj2inv * rcutlj2inv * rcutlj2inv;
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forceljsf = (lj1[itype][jtype]*rcutlj6inv - lj2[itype][jtype]) *
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rcutlj6inv * rcutlj2inv;
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forcelj = factor_lj * (forceljcut - forceljsf);
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} else forcelj = 0.0;
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// total force
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fq = factor_coul*qqrd2e;
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fx = fq*forcecoulx + delx*forcelj;
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fy = fq*forcecouly + dely*forcelj;
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fz = fq*forcecoulz + delz*forcelj;
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// force & torque accumulation
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f[i][0] += fx;
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f[i][1] += fy;
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f[i][2] += fz;
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torque[i][0] += fq*tixcoul;
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torque[i][1] += fq*tiycoul;
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torque[i][2] += fq*tizcoul;
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if (newton_pair || j < nlocal) {
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f[j][0] -= fx;
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f[j][1] -= fy;
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f[j][2] -= fz;
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torque[j][0] += fq*tjxcoul;
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torque[j][1] += fq*tjycoul;
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torque[j][2] += fq*tjzcoul;
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}
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if (eflag) {
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if (rsq < cut_coulsq[itype][jtype]) {
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ecoul = qtmp * q[j] * rinv *
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pow((1.0-sqrt(rsq)/sqrt(cut_coulsq[itype][jtype])),2);
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if (mu[i][3] > 0.0 && mu[j][3] > 0.0)
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ecoul += bfac * (r3inv*pdotp - 3.0*r5inv*pidotr*pjdotr);
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if (mu[i][3] > 0.0 && q[j] != 0.0)
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ecoul += -q[j] * r3inv * pqfac * pidotr;
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if (mu[j][3] > 0.0 && qtmp != 0.0)
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ecoul += qtmp * r3inv * qpfac * pjdotr;
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ecoul *= factor_coul*qqrd2e;
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} else ecoul = 0.0;
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if (rsq < cut_ljsq[itype][jtype]) {
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evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype])+
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rcutlj6inv*(6*lj3[itype][jtype]*rcutlj6inv-3*lj4[itype][jtype])*
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rsq*rcutlj2inv+
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rcutlj6inv*(-7*lj3[itype][jtype]*rcutlj6inv+4*lj4[itype][jtype]);
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evdwl *= factor_lj;
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} else evdwl = 0.0;
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}
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if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
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evdwl,ecoul,fx,fy,fz,delx,dely,delz);
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}
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}
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}
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if (vflag_fdotr) virial_fdotr_compute();
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}
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/* ----------------------------------------------------------------------
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allocate all arrays
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------------------------------------------------------------------------- */
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void PairDipoleSF::allocate()
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{
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allocated = 1;
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int n = atom->ntypes;
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||||
memory->create(setflag,n+1,n+1,"pair:setflag");
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||||
for (int i = 1; i <= n; i++)
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for (int j = i; j <= n; j++)
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setflag[i][j] = 0;
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||||
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memory->create(cutsq,n+1,n+1,"pair:cutsq");
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memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
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memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
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memory->create(cut_coul,n+1,n+1,"pair:cut_coul");
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memory->create(cut_coulsq,n+1,n+1,"pair:cut_coulsq");
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||||
memory->create(epsilon,n+1,n+1,"pair:epsilon");
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memory->create(sigma,n+1,n+1,"pair:sigma");
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memory->create(lj1,n+1,n+1,"pair:lj1");
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memory->create(lj2,n+1,n+1,"pair:lj2");
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memory->create(lj3,n+1,n+1,"pair:lj3");
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memory->create(lj4,n+1,n+1,"pair:lj4");
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}
|
||||
|
||||
/* ----------------------------------------------------------------------
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||||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
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||||
void PairDipoleSF::settings(int narg, char **arg)
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||||
{
|
||||
if (narg < 1 || narg > 2)
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||||
error->all("Incorrect args in pair_style command");
|
||||
|
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cut_lj_global = force->numeric(arg[0]);
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if (narg == 1) cut_coul_global = cut_lj_global;
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else cut_coul_global = force->numeric(arg[1]);
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// reset cutoffs that have been explicitly set
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||||
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||||
if (allocated) {
|
||||
int i,j;
|
||||
for (i = 1; i <= atom->ntypes; i++)
|
||||
for (j = i+1; j <= atom->ntypes; j++)
|
||||
if (setflag[i][j]) {
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||||
cut_lj[i][j] = cut_lj_global;
|
||||
cut_coul[i][j] = cut_coul_global;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
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||||
set coeffs for one or more type pairs
|
||||
------------------------------------------------------------------------- */
|
||||
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||||
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);
|
||||
}
|
||||
54
src/USER-MISC/pair_dipole_sf.h
Normal file
54
src/USER-MISC/pair_dipole_sf.h
Normal file
@ -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
|
||||
Reference in New Issue
Block a user