forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7020 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
4fb55e4972
commit
dd35394165
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@ -0,0 +1,203 @@
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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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#include "math.h"
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#include "pair_lj_cut_coul_long_opt.h"
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#include "atom.h"
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#include "force.h"
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#include "neigh_list.h"
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using namespace LAMMPS_NS;
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#define EWALD_F 1.12837917
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#define EWALD_P 0.3275911
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#define A1 0.254829592
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#define A2 -0.284496736
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#define A3 1.421413741
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#define A4 -1.453152027
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#define A5 1.061405429
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/* ---------------------------------------------------------------------- */
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PairLJCutCoulLongOpt::PairLJCutCoulLongOpt(LAMMPS *lmp) : PairLJCutCoulLong(lmp)
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{
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respa_enable = 0;
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}
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/* ---------------------------------------------------------------------- */
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void PairLJCutCoulLongOpt::compute(int eflag, int vflag)
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{
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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if (!ncoultablebits) {
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if (evflag) {
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if (eflag) {
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if (force->newton_pair) return eval<1,1,1,0>();
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else return eval<1,1,0,0>();
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} else {
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if (force->newton_pair) return eval<1,0,1,0>();
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else return eval<1,0,0,0>();
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}
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} else {
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if (force->newton_pair) return eval<0,0,1,0>();
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else return eval<0,0,0,0>();
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}
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} else {
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if (evflag) {
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if (eflag) {
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if (force->newton_pair) return eval<1,1,1,1>();
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else return eval<1,1,0,1>();
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} else {
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if (force->newton_pair) return eval<1,0,1,1>();
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else return eval<1,0,0,1>();
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}
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} else {
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if (force->newton_pair) return eval<0,0,1,1>();
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else return eval<0,0,0,1>();
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}
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}
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}
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template < const int EVFLAG, const int EFLAG,
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const int NEWTON_PAIR, const int CTABLE >
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void PairLJCutCoulLongOpt::eval()
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{
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int i,ii,j,jj,inum,jnum,itype,jtype,itable;
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double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
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double fraction,table;
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double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
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double grij,expm2,prefactor,t,erfc;
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int *ilist,*jlist,*numneigh,**firstneigh;
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double rsq;
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evdwl = ecoul = 0.0;
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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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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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double qqrd2e = force->qqrd2e;
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double fxtmp,fytmp,fztmp;
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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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fxtmp = fytmp = fztmp = 0.0;
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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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if (rsq < cut_coulsq) {
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if (!CTABLE || rsq <= tabinnersq) {
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r = sqrt(rsq);
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grij = g_ewald * r;
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expm2 = exp(-grij*grij);
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t = 1.0 / (1.0 + EWALD_P*grij);
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erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
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prefactor = qqrd2e * qtmp*q[j]/r;
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forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
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if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
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} else {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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itable = rsq_lookup.i & ncoulmask;
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itable >>= ncoulshiftbits;
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fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
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table = ftable[itable] + fraction*dftable[itable];
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forcecoul = qtmp*q[j] * table;
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if (factor_coul < 1.0) {
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table = ctable[itable] + fraction*dctable[itable];
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prefactor = qtmp*q[j] * table;
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forcecoul -= (1.0-factor_coul)*prefactor;
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}
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}
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} else forcecoul = 0.0;
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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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} else forcelj = 0.0;
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fpair = (forcecoul + factor_lj*forcelj) * r2inv;
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fxtmp += delx*fpair;
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fytmp += dely*fpair;
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fztmp += delz*fpair;
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if (NEWTON_PAIR || j < nlocal) {
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f[j][0] -= delx*fpair;
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f[j][1] -= dely*fpair;
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f[j][2] -= delz*fpair;
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}
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if (EFLAG) {
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if (rsq < cut_coulsq) {
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if (!CTABLE || rsq <= tabinnersq)
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ecoul = prefactor*erfc;
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else {
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table = etable[itable] + fraction*detable[itable];
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ecoul = qtmp*q[j] * table;
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}
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if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
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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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offset[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(i,j,nlocal,NEWTON_PAIR,
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evdwl,ecoul,fpair,delx,dely,delz);
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}
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}
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f[i][0] += fxtmp;
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f[i][1] += fytmp;
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f[i][2] += fztmp;
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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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@ -0,0 +1,41 @@
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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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#ifdef PAIR_CLASS
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PairStyle(lj/cut/coul/long/opt,PairLJCutCoulLongOpt)
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#else
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#ifndef LMP_PAIR_LJ_CUT_COUL_LONG_OPT_H
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#define LMP_PAIR_LJ_CUT_COUL_LONG_OPT_H
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#include "pair_lj_cut_coul_long.h"
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namespace LAMMPS_NS {
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class PairLJCutCoulLongOpt : public PairLJCutCoulLong {
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public:
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PairLJCutCoulLongOpt(class LAMMPS *);
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virtual void compute(int, int);
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protected:
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template <const int EVFLAG, const int EFLAG,
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const int NEWTON_PAIR, const int CTABLE >
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void eval();
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};
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}
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#endif
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#endif
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@ -0,0 +1,483 @@
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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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OPT version: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#include "math.h"
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#include "pair_lj_cut_coul_long_tip4p_opt.h"
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#include "atom.h"
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#include "domain.h"
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#include "force.h"
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#include "error.h"
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#include "memory.h"
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#include "neigh_list.h"
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using namespace LAMMPS_NS;
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#define EWALD_F 1.12837917
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#define EWALD_P 0.3275911
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#define A1 0.254829592
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#define A2 -0.284496736
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#define A3 1.421413741
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#define A4 -1.453152027
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#define A5 1.061405429
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/* ---------------------------------------------------------------------- */
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PairLJCutCoulLongTIP4POpt::PairLJCutCoulLongTIP4POpt(LAMMPS *lmp) :
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PairLJCutCoulLongTIP4P(lmp)
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{
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single_enable = 0;
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respa_enable = 0;
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// TIP4P cannot compute virial as F dot r
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// due to find_M() finding bonded H atoms which are not near O atom
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no_virial_fdotr_compute = 1;
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// for caching m-shift corrected positions
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maxmpos = 0;
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h1idx = h2idx = NULL;
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mpos = NULL;
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}
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PairLJCutCoulLongTIP4POpt::~PairLJCutCoulLongTIP4POpt()
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{
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memory->destroy(h1idx);
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memory->destroy(h2idx);
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memory->destroy(mpos);
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}
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void PairLJCutCoulLongTIP4POpt::compute(int eflag, int vflag)
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{
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if (eflag || vflag) ev_setup(eflag,vflag);
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else evflag = vflag_fdotr = 0;
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const int nlocal = atom->nlocal;
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const int nall = nlocal + atom->nghost;
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// reallocate per-atom arrays, if necessary
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if (nall > maxmpos) {
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maxmpos = nall;
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memory->grow(mpos,maxmpos,3,"pair:mpos");
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memory->grow(h1idx,maxmpos,"pair:h1idx");
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memory->grow(h2idx,maxmpos,"pair:h2idx");
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}
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// cache corrected M positions in mpos[]
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double **x = atom->x;
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int *type = atom->type;
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for (int i = 0; i < nlocal; i++) {
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if (type[i] == typeO) {
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find_M(i,h1idx[i],h2idx[i],mpos[i]);
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} else {
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mpos[i][0] = x[i][0];
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mpos[i][1] = x[i][1];
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mpos[i][2] = x[i][2];
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}
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}
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for (int i = nlocal; i < nall; i++) {
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if (type[i] == typeO) {
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find_M_permissive(i,h1idx[i],h2idx[i],mpos[i]);
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} else {
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mpos[i][0] = x[i][0];
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mpos[i][1] = x[i][1];
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mpos[i][2] = x[i][2];
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}
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}
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if (!ncoultablebits) {
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if (evflag) {
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if (eflag) {
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if (vflag) {
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if (force->newton_pair) return eval<1,1,1,1,0>();
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else return eval<1,1,1,0,0>();
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} else {
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if (force->newton_pair) return eval<1,1,0,1,0>();
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else return eval<1,1,0,0,0>();
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}
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} else {
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if (vflag) {
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if (force->newton_pair) return eval<1,0,1,1,0>();
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else return eval<1,0,1,0,0>();
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} else {
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if (force->newton_pair) return eval<1,0,0,1,0>();
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else return eval<1,0,0,0,0>();
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}
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}
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} else {
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if (force->newton_pair) return eval<0,0,0,1,0>();
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else return eval<0,0,0,0,0>();
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}
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} else {
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if (evflag) {
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if (eflag) {
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if (vflag) {
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if (force->newton_pair) return eval<1,1,1,1,1>();
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else return eval<1,1,1,0,1>();
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} else {
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if (force->newton_pair) return eval<1,1,0,1,1>();
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else return eval<1,1,0,0,1>();
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}
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} else {
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if (vflag) {
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if (force->newton_pair) return eval<1,0,1,1,1>();
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else return eval<1,0,1,0,1>();
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} else {
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if (force->newton_pair) return eval<1,0,0,1,1>();
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else return eval<1,0,0,0,1>();
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}
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}
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} else {
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if (force->newton_pair) return eval<0,0,0,1,1>();
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else return eval<0,0,0,0,1>();
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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template < const int EVFLAG, const int EFLAG, const int VFLAG,
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const int NEWTON_PAIR, const int CTABLE >
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void PairLJCutCoulLongTIP4POpt::eval()
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{
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int i,j,ii,jj,inum,jnum,itype,jtype,itable;
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int n,vlist[6];
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int iH1,iH2,jH1,jH2;
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double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul;
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double fraction,table;
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double delxOM, delyOM, delzOM;
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double r,r2inv,r6inv,forcecoul,forcelj,cforce;
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double factor_coul,factor_lj;
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double grij,expm2,prefactor,t,erfc,ddotf;
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double xiM[3],xjM[3],v[6],xH1[3],xH2[3];
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double fdx,fdy,fdz,f1x,f1y,f1z,fOx,fOy,fOz,fHx,fHy,fHz;
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double *x1,*x2;
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int *ilist,*jlist,*numneigh,**firstneigh;
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double rsq;
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evdwl = ecoul = 0.0;
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double **f = atom->f;
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double **x = atom->x;
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double *q = atom->q;
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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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double fxtmp,fytmp,fztmp;
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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];
|
||||
fxtmp=fytmp=fztmp=0.0;
|
||||
x1 = mpos[i];
|
||||
iH1 = h1idx[i];
|
||||
iH2 = h2idx[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;
|
||||
|
||||
if (rsq < cut_ljsq[itype][jtype]) {
|
||||
r6inv = r2inv*r2inv*r2inv;
|
||||
forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
|
||||
forcelj *= factor_lj * r2inv;
|
||||
|
||||
fxtmp += delx*forcelj;
|
||||
fytmp += dely*forcelj;
|
||||
fztmp += delz*forcelj;
|
||||
f[j][0] -= delx*forcelj;
|
||||
f[j][1] -= dely*forcelj;
|
||||
f[j][2] -= delz*forcelj;
|
||||
|
||||
if (EFLAG) {
|
||||
evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]) -
|
||||
offset[itype][jtype];
|
||||
evdwl *= factor_lj;
|
||||
} else evdwl = 0.0;
|
||||
|
||||
if (EVFLAG) ev_tally(i,j,nlocal,newton_pair,
|
||||
evdwl,0.0,forcelj,delx,dely,delz);
|
||||
}
|
||||
|
||||
// adjust rsq and delxyz for off-site O charge(s)
|
||||
|
||||
if (itype == typeO || jtype == typeO) {
|
||||
x2 = mpos[j];
|
||||
jH1 = h1idx[j];
|
||||
jH2 = h2idx[j];
|
||||
if (jtype == typeO && ( jH1 < 0 || jH2 < 0))
|
||||
error->one(FLERR,"TIP4P hydrogen is missing");
|
||||
delx = x1[0] - x2[0];
|
||||
dely = x1[1] - x2[1];
|
||||
delz = x1[2] - x2[2];
|
||||
rsq = delx*delx + dely*dely + delz*delz;
|
||||
}
|
||||
|
||||
// test current rsq against cutoff and compute Coulombic force
|
||||
|
||||
if (rsq < cut_coulsq) {
|
||||
r2inv = 1 / rsq;
|
||||
if (!CTABLE || rsq <= tabinnersq) {
|
||||
r = sqrt(rsq);
|
||||
grij = g_ewald * r;
|
||||
expm2 = exp(-grij*grij);
|
||||
t = 1.0 / (1.0 + EWALD_P*grij);
|
||||
erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
|
||||
prefactor = qqrd2e * qtmp*q[j]/r;
|
||||
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
|
||||
if (factor_coul < 1.0) {
|
||||
forcecoul -= (1.0-factor_coul)*prefactor;
|
||||
}
|
||||
} else {
|
||||
union_int_float_t rsq_lookup;
|
||||
rsq_lookup.f = rsq;
|
||||
itable = rsq_lookup.i & ncoulmask;
|
||||
itable >>= ncoulshiftbits;
|
||||
fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
|
||||
table = ftable[itable] + fraction*dftable[itable];
|
||||
forcecoul = qtmp*q[j] * table;
|
||||
if (factor_coul < 1.0) {
|
||||
table = ctable[itable] + fraction*dctable[itable];
|
||||
prefactor = qtmp*q[j] * table;
|
||||
forcecoul -= (1.0-factor_coul)*prefactor;
|
||||
}
|
||||
}
|
||||
|
||||
cforce = forcecoul * r2inv;
|
||||
|
||||
// if i,j are not O atoms, force is applied directly
|
||||
// if i or j are O atoms, force is on fictitious atom & partitioned
|
||||
// force partitioning due to Feenstra, J Comp Chem, 20, 786 (1999)
|
||||
// f_f = fictitious force, fO = f_f (1 - 2 alpha), fH = alpha f_f
|
||||
// preserves total force and torque on water molecule
|
||||
// virial = sum(r x F) where each water's atoms are near xi and xj
|
||||
// vlist stores 2,4,6 atoms whose forces contribute to virial
|
||||
|
||||
n = 0;
|
||||
|
||||
if (itype != typeO) {
|
||||
fxtmp += delx * cforce;
|
||||
fytmp += dely * cforce;
|
||||
fztmp += delz * cforce;
|
||||
|
||||
if (VFLAG) {
|
||||
v[0] = x[i][0] * delx * cforce;
|
||||
v[1] = x[i][1] * dely * cforce;
|
||||
v[2] = x[i][2] * delz * cforce;
|
||||
v[3] = x[i][0] * dely * cforce;
|
||||
v[4] = x[i][0] * delz * cforce;
|
||||
v[5] = x[i][1] * delz * cforce;
|
||||
vlist[n++] = i;
|
||||
}
|
||||
|
||||
} else {
|
||||
|
||||
fdx = delx*cforce;
|
||||
fdy = dely*cforce;
|
||||
fdz = delz*cforce;
|
||||
|
||||
delxOM = x[i][0] - x1[0];
|
||||
delyOM = x[i][1] - x1[1];
|
||||
delzOM = x[i][2] - x1[2];
|
||||
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
(qdist*qdist);
|
||||
|
||||
f1x = alpha * (fdx - ddotf * delxOM);
|
||||
f1y = alpha * (fdy - ddotf * delyOM);
|
||||
f1z = alpha * (fdz - ddotf * delzOM);
|
||||
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
|
||||
fxtmp += fOx;
|
||||
fytmp += fOy;
|
||||
fztmp += fOz;
|
||||
|
||||
f[iH1][0] += fHx;
|
||||
f[iH1][1] += fHy;
|
||||
f[iH1][2] += fHz;
|
||||
|
||||
f[iH2][0] += fHx;
|
||||
f[iH2][1] += fHy;
|
||||
f[iH2][2] += fHz;
|
||||
|
||||
if (VFLAG) {
|
||||
domain->closest_image(x[i],x[iH1],xH1);
|
||||
domain->closest_image(x[i],x[iH2],xH2);
|
||||
|
||||
v[0] = x[i][0]*fOx + xH1[0]*fHx + xH2[0]*fHx;
|
||||
v[1] = x[i][1]*fOy + xH1[1]*fHy + xH2[1]*fHy;
|
||||
v[2] = x[i][2]*fOz + xH1[2]*fHz + xH2[2]*fHz;
|
||||
v[3] = x[i][0]*fOy + xH1[0]*fHy + xH2[0]*fHy;
|
||||
v[4] = x[i][0]*fOz + xH1[0]*fHz + xH2[0]*fHz;
|
||||
v[5] = x[i][1]*fOz + xH1[1]*fHz + xH2[1]*fHz;
|
||||
|
||||
vlist[n++] = i;
|
||||
vlist[n++] = iH1;
|
||||
vlist[n++] = iH2;
|
||||
}
|
||||
}
|
||||
|
||||
if (jtype != typeO) {
|
||||
f[j][0] -= delx * cforce;
|
||||
f[j][1] -= dely * cforce;
|
||||
f[j][2] -= delz * cforce;
|
||||
|
||||
if (VFLAG) {
|
||||
v[0] -= x[j][0] * delx * cforce;
|
||||
v[1] -= x[j][1] * dely * cforce;
|
||||
v[2] -= x[j][2] * delz * cforce;
|
||||
v[3] -= x[j][0] * dely * cforce;
|
||||
v[4] -= x[j][0] * delz * cforce;
|
||||
v[5] -= x[j][1] * delz * cforce;
|
||||
vlist[n++] = j;
|
||||
}
|
||||
|
||||
} else {
|
||||
|
||||
fdx = -delx*cforce;
|
||||
fdy = -dely*cforce;
|
||||
fdz = -delz*cforce;
|
||||
|
||||
delxOM = x[j][0] - x2[0];
|
||||
delyOM = x[j][1] - x2[1];
|
||||
delzOM = x[j][2] - x2[2];
|
||||
|
||||
ddotf = (delxOM * fdx + delyOM * fdy + delzOM * fdz) /
|
||||
(qdist*qdist);
|
||||
|
||||
f1x = alpha * (fdx - ddotf * delxOM);
|
||||
f1y = alpha * (fdy - ddotf * delyOM);
|
||||
f1z = alpha * (fdz - ddotf * delzOM);
|
||||
|
||||
fOx = fdx - f1x;
|
||||
fOy = fdy - f1y;
|
||||
fOz = fdz - f1z;
|
||||
|
||||
fHx = 0.5 * f1x;
|
||||
fHy = 0.5 * f1y;
|
||||
fHz = 0.5 * f1z;
|
||||
|
||||
f[j][0] += fOx;
|
||||
f[j][1] += fOy;
|
||||
f[j][2] += fOz;
|
||||
|
||||
f[jH1][0] += fHx;
|
||||
f[jH1][1] += fHy;
|
||||
f[jH1][2] += fHz;
|
||||
|
||||
f[jH2][0] += fHx;
|
||||
f[jH2][1] += fHy;
|
||||
f[jH2][2] += fHz;
|
||||
|
||||
if (VFLAG) {
|
||||
domain->closest_image(x[j],x[jH1],xH1);
|
||||
domain->closest_image(x[j],x[jH2],xH2);
|
||||
|
||||
v[0] += x[j][0]*fOx + xH1[0]*fHx + xH2[0]*fHx;
|
||||
v[1] += x[j][1]*fOy + xH1[1]*fHy + xH2[1]*fHy;
|
||||
v[2] += x[j][2]*fOz + xH1[2]*fHz + xH2[2]*fHz;
|
||||
v[3] += x[j][0]*fOy + xH1[0]*fHy + xH2[0]*fHy;
|
||||
v[4] += x[j][0]*fOz + xH1[0]*fHz + xH2[0]*fHz;
|
||||
v[5] += x[j][1]*fOz + xH1[1]*fHz + xH2[1]*fHz;
|
||||
|
||||
vlist[n++] = j;
|
||||
vlist[n++] = jH1;
|
||||
vlist[n++] = jH2;
|
||||
}
|
||||
}
|
||||
|
||||
if (EFLAG) {
|
||||
if (!CTABLE || rsq <= tabinnersq)
|
||||
ecoul = prefactor*erfc;
|
||||
else {
|
||||
table = etable[itable] + fraction*detable[itable];
|
||||
ecoul = qtmp*q[j] * table;
|
||||
}
|
||||
if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
|
||||
} else ecoul = 0.0;
|
||||
|
||||
if (EVFLAG) ev_tally_list(n,vlist,ecoul,v);
|
||||
}
|
||||
}
|
||||
}
|
||||
f[i][0] += fxtmp;
|
||||
f[i][1] += fytmp;
|
||||
f[i][2] += fztmp;
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void PairLJCutCoulLongTIP4POpt::find_M_permissive(int i, int &iH1, int &iH2, double *xM)
|
||||
{
|
||||
// test that O is correctly bonded to 2 succesive H atoms
|
||||
|
||||
iH1 = atom->map(atom->tag[i] + 1);
|
||||
iH2 = atom->map(atom->tag[i] + 2);
|
||||
|
||||
if (iH1 == -1 || iH2 == -1)
|
||||
return;
|
||||
else
|
||||
find_M(i,iH1,iH2,xM);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
double PairLJCutCoulLongTIP4POpt::memory_usage()
|
||||
{
|
||||
double bytes = PairLJCutCoulLongTIP4P::memory_usage();
|
||||
bytes += 2 * maxmpos * sizeof(int);
|
||||
bytes += 3 * maxmpos * sizeof(double);
|
||||
bytes += maxmpos * sizeof(double *);
|
||||
|
||||
return bytes;
|
||||
}
|
||||
|
|
@ -0,0 +1,50 @@
|
|||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
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(lj/cut/coul/long/tip4p/opt,PairLJCutCoulLongTIP4POpt)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_LJ_CUT_COUL_LONG_TIP4P_OPT_H
|
||||
#define LMP_PAIR_LJ_CUT_COUL_LONG_TIP4P_OPT_H
|
||||
|
||||
#include "pair_lj_cut_coul_long_tip4p.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairLJCutCoulLongTIP4POpt : public PairLJCutCoulLongTIP4P {
|
||||
public:
|
||||
PairLJCutCoulLongTIP4POpt(class LAMMPS *);
|
||||
virtual ~PairLJCutCoulLongTIP4POpt();
|
||||
|
||||
virtual void compute(int, int);
|
||||
virtual double memory_usage();
|
||||
|
||||
protected:
|
||||
// this is to cache m-shift corrected positions.
|
||||
int maxmpos; // size of the following arrays
|
||||
int *h1idx, *h2idx; // local index of hydrogen atoms
|
||||
double **mpos; // coordinates corrected for m-shift.
|
||||
void find_M_permissive(int, int &, int &, double *);
|
||||
|
||||
template < const int, const int, const int, const int, const int >
|
||||
void eval();
|
||||
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
Loading…
Reference in New Issue