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lammps/src/OPT/pair_lj_long_coul_long_opt.cpp
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pair_lj_long_coul_long_opt.cpp
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
OPT version: Wayne Mitchell (Loyola University New Orleans)
------------------------------------------------------------------------- */
#include <math.h>
#include "pair_lj_long_coul_long_opt.h"
#include "atom.h"
#include "force.h"
#include "neigh_list.h"
#include "math_vector.h"
using namespace LAMMPS_NS;
#define EWALD_F 1.12837917
#define EWALD_P 0.3275911
#define A1 0.254829592
#define A2 -0.284496736
#define A3 1.421413741
#define A4 -1.453152027
#define A5 1.061405429
/* ---------------------------------------------------------------------- */
PairLJLongCoulLongOpt::PairLJLongCoulLongOpt(LAMMPS *lmp) : PairLJLongCoulLong(lmp)
{
respa_enable = 1;
}
/* ---------------------------------------------------------------------- */
void PairLJLongCoulLongOpt::compute(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
int order1 = ewald_order&(1<<1), order6 = ewald_order&(1<<6);
if (order6) {
if (order1) {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,0,0,1,1>();
else return eval<1,1,0,0,0,1,1>();
} else {
if (force->newton_pair) return eval<1,0,1,0,0,1,1>();
else return eval<1,0,0,0,0,1,1>();
}
} else {
if (force->newton_pair) return eval<0,0,1,0,0,1,1>();
else return eval<0,0,0,0,0,1,1>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,1,0,1,1>();
else return eval<1,1,0,1,0,1,1>();
} else {
if (force->newton_pair) return eval<1,0,1,1,0,1,1>();
else return eval<1,0,0,1,0,1,1>();
}
} else {
if (force->newton_pair) return eval<0,0,1,1,0,1,1>();
else return eval<0,0,0,1,0,1,1>();
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,0,1,1,1>();
else return eval<1,1,0,0,1,1,1>();
} else {
if (force->newton_pair) return eval<1,0,1,0,1,1,1>();
else return eval<1,0,0,0,1,1,1>();
}
} else {
if (force->newton_pair) return eval<0,0,1,0,1,1,1>();
else return eval<0,0,0,0,1,1,1>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,1,1,1,1>();
else return eval<1,1,0,1,1,1,1>();
} else {
if (force->newton_pair) return eval<1,0,1,1,1,1,1>();
else return eval<1,0,0,1,1,1,1>();
}
} else {
if (force->newton_pair) return eval<0,0,1,1,1,1,1>();
else return eval<0,0,0,1,1,1,1>();
}
}
}
} else {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,0,0,0,1>();
else return eval<1,1,0,0,0,0,1>();
} else {
if (force->newton_pair) return eval<1,0,1,0,0,0,1>();
else return eval<1,0,0,0,0,0,1>();
}
} else {
if (force->newton_pair) return eval<0,0,1,0,0,0,1>();
else return eval<0,0,0,0,0,0,1>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,1,0,0,1>();
else return eval<1,1,0,1,0,0,1>();
} else {
if (force->newton_pair) return eval<1,0,1,1,0,0,1>();
else return eval<1,0,0,1,0,0,1>();
}
} else {
if (force->newton_pair) return eval<0,0,1,1,0,0,1>();
else return eval<0,0,0,1,0,0,1>();
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,0,1,0,1>();
else return eval<1,1,0,0,1,0,1>();
} else {
if (force->newton_pair) return eval<1,0,1,0,1,0,1>();
else return eval<1,0,0,0,1,0,1>();
}
} else {
if (force->newton_pair) return eval<0,0,1,0,1,0,1>();
else return eval<0,0,0,0,1,0,1>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,1,1,0,1>();
else return eval<1,1,0,1,1,0,1>();
} else {
if (force->newton_pair) return eval<1,0,1,1,1,0,1>();
else return eval<1,0,0,1,1,0,1>();
}
} else {
if (force->newton_pair) return eval<0,0,1,1,1,0,1>();
else return eval<0,0,0,1,1,0,1>();
}
}
}
}
} else {
if (order1) {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,0,0,1,0>();
else return eval<1,1,0,0,0,1,0>();
} else {
if (force->newton_pair) return eval<1,0,1,0,0,1,0>();
else return eval<1,0,0,0,0,1,0>();
}
} else {
if (force->newton_pair) return eval<0,0,1,0,0,1,0>();
else return eval<0,0,0,0,0,1,0>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,1,0,1,0>();
else return eval<1,1,0,1,0,1,0>();
} else {
if (force->newton_pair) return eval<1,0,1,1,0,1,0>();
else return eval<1,0,0,1,0,1,0>();
}
} else {
if (force->newton_pair) return eval<0,0,1,1,0,1,0>();
else return eval<0,0,0,1,0,1,0>();
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,0,1,1,0>();
else return eval<1,1,0,0,1,1,0>();
} else {
if (force->newton_pair) return eval<1,0,1,0,1,1,0>();
else return eval<1,0,0,0,1,1,0>();
}
} else {
if (force->newton_pair) return eval<0,0,1,0,1,1,0>();
else return eval<0,0,0,0,1,1,0>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,1,1,1,0>();
else return eval<1,1,0,1,1,1,0>();
} else {
if (force->newton_pair) return eval<1,0,1,1,1,1,0>();
else return eval<1,0,0,1,1,1,0>();
}
} else {
if (force->newton_pair) return eval<0,0,1,1,1,1,0>();
else return eval<0,0,0,1,1,1,0>();
}
}
}
} else {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,0,0,0,0>();
else return eval<1,1,0,0,0,0,0>();
} else {
if (force->newton_pair) return eval<1,0,1,0,0,0,0>();
else return eval<1,0,0,0,0,0,0>();
}
} else {
if (force->newton_pair) return eval<0,0,1,0,0,0,0>();
else return eval<0,0,0,0,0,0,0>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,1,0,0,0>();
else return eval<1,1,0,1,0,0,0>();
} else {
if (force->newton_pair) return eval<1,0,1,1,0,0,0>();
else return eval<1,0,0,1,0,0,0>();
}
} else {
if (force->newton_pair) return eval<0,0,1,1,0,0,0>();
else return eval<0,0,0,1,0,0,0>();
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,0,1,0,0>();
else return eval<1,1,0,0,1,0,0>();
} else {
if (force->newton_pair) return eval<1,0,1,0,1,0,0>();
else return eval<1,0,0,0,1,0,0>();
}
} else {
if (force->newton_pair) return eval<0,0,1,0,1,0,0>();
else return eval<0,0,0,0,1,0,0>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval<1,1,1,1,1,0,0>();
else return eval<1,1,0,1,1,0,0>();
} else {
if (force->newton_pair) return eval<1,0,1,1,1,0,0>();
else return eval<1,0,0,1,1,0,0>();
}
} else {
if (force->newton_pair) return eval<0,0,1,1,1,0,0>();
else return eval<0,0,0,1,1,0,0>();
}
}
}
}
}
}
void PairLJLongCoulLongOpt::compute_outer(int eflag, int vflag)
{
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = 0;
int order1 = ewald_order&(1<<1), order6 = ewald_order&(1<<6);
if (order6) {
if (order1) {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,0,0,1,1>();
else return eval_outer<1,1,0,0,0,1,1>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,0,0,1,1>();
else return eval_outer<1,0,0,0,0,1,1>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,0,0,1,1>();
else return eval_outer<0,0,0,0,0,1,1>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,1,0,1,1>();
else return eval_outer<1,1,0,1,0,1,1>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,1,0,1,1>();
else return eval_outer<1,0,0,1,0,1,1>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,1,0,1,1>();
else return eval_outer<0,0,0,1,0,1,1>();
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,0,1,1,1>();
else return eval_outer<1,1,0,0,1,1,1>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,0,1,1,1>();
else return eval_outer<1,0,0,0,1,1,1>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,0,1,1,1>();
else return eval_outer<0,0,0,0,1,1,1>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,1,1,1,1>();
else return eval_outer<1,1,0,1,1,1,1>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,1,1,1,1>();
else return eval_outer<1,0,0,1,1,1,1>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,1,1,1,1>();
else return eval_outer<0,0,0,1,1,1,1>();
}
}
}
} else {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,0,0,0,1>();
else return eval_outer<1,1,0,0,0,0,1>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,0,0,0,1>();
else return eval_outer<1,0,0,0,0,0,1>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,0,0,0,1>();
else return eval_outer<0,0,0,0,0,0,1>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,1,0,0,1>();
else return eval_outer<1,1,0,1,0,0,1>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,1,0,0,1>();
else return eval_outer<1,0,0,1,0,0,1>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,1,0,0,1>();
else return eval_outer<0,0,0,1,0,0,1>();
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,0,1,0,1>();
else return eval_outer<1,1,0,0,1,0,1>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,0,1,0,1>();
else return eval_outer<1,0,0,0,1,0,1>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,0,1,0,1>();
else return eval_outer<0,0,0,0,1,0,1>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,1,1,0,1>();
else return eval_outer<1,1,0,1,1,0,1>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,1,1,0,1>();
else return eval_outer<1,0,0,1,1,0,1>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,1,1,0,1>();
else return eval_outer<0,0,0,1,1,0,1>();
}
}
}
}
} else {
if (order1) {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,0,0,1,0>();
else return eval_outer<1,1,0,0,0,1,0>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,0,0,1,0>();
else return eval_outer<1,0,0,0,0,1,0>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,0,0,1,0>();
else return eval_outer<0,0,0,0,0,1,0>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,1,0,1,0>();
else return eval_outer<1,1,0,1,0,1,0>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,1,0,1,0>();
else return eval_outer<1,0,0,1,0,1,0>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,1,0,1,0>();
else return eval_outer<0,0,0,1,0,1,0>();
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,0,1,1,0>();
else return eval_outer<1,1,0,0,1,1,0>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,0,1,1,0>();
else return eval_outer<1,0,0,0,1,1,0>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,0,1,1,0>();
else return eval_outer<0,0,0,0,1,1,0>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,1,1,1,0>();
else return eval_outer<1,1,0,1,1,1,0>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,1,1,1,0>();
else return eval_outer<1,0,0,1,1,1,0>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,1,1,1,0>();
else return eval_outer<0,0,0,1,1,1,0>();
}
}
}
} else {
if (!ndisptablebits) {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,0,0,0,0>();
else return eval_outer<1,1,0,0,0,0,0>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,0,0,0,0>();
else return eval_outer<1,0,0,0,0,0,0>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,0,0,0,0>();
else return eval_outer<0,0,0,0,0,0,0>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,1,0,0,0>();
else return eval_outer<1,1,0,1,0,0,0>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,1,0,0,0>();
else return eval_outer<1,0,0,1,0,0,0>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,1,0,0,0>();
else return eval_outer<0,0,0,1,0,0,0>();
}
}
} else {
if (!ncoultablebits) {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,0,1,0,0>();
else return eval_outer<1,1,0,0,1,0,0>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,0,1,0,0>();
else return eval_outer<1,0,0,0,1,0,0>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,0,1,0,0>();
else return eval_outer<0,0,0,0,1,0,0>();
}
} else {
if (evflag) {
if (eflag) {
if (force->newton_pair) return eval_outer<1,1,1,1,1,0,0>();
else return eval_outer<1,1,0,1,1,0,0>();
} else {
if (force->newton_pair) return eval_outer<1,0,1,1,1,0,0>();
else return eval_outer<1,0,0,1,1,0,0>();
}
} else {
if (force->newton_pair) return eval_outer<0,0,1,1,1,0,0>();
else return eval_outer<0,0,0,1,1,0,0>();
}
}
}
}
}
}
template < const int EVFLAG, const int EFLAG,
const int NEWTON_PAIR, const int CTABLE, const int LJTABLE, const int ORDER1, const int ORDER6 >
void PairLJLongCoulLongOpt::eval()
{
double evdwl,ecoul,fpair;
evdwl = ecoul = 0.0;
double **x = atom->x, *x0 = x[0];
double **f = atom->f, *f0 = f[0], *fi = f0;
double *q = atom->q;
int *type = atom->type;
int nlocal = atom->nlocal;
double *special_coul = force->special_coul;
double *special_lj = force->special_lj;
double qqrd2e = force->qqrd2e;
int i, j;
int *ineigh, *ineighn, *jneigh, *jneighn, typei, typej, ni;
double qi = 0.0, qri = 0.0;
double *cutsqi, *cut_ljsqi, *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
double rsq, r2inv, force_coul, force_lj;
double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2;
vector xi, d;
ineighn = (ineigh = list->ilist)+list->inum;
for (; ineigh<ineighn; ++ineigh) { // loop over my atoms
i = *ineigh; fi = f0+3*i;
if (ORDER1) qri = (qi = q[i])*qqrd2e; // initialize constants
offseti = offset[typei = type[i]];
lj1i = lj1[typei]; lj2i = lj2[typei]; lj3i = lj3[typei]; lj4i = lj4[typei];
cutsqi = cutsq[typei]; cut_ljsqi = cut_ljsq[typei];
memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];
for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
j = *jneigh;
ni = sbmask(j);
j &= NEIGHMASK;
{ register double *xj = x0+(j+(j<<1));
d[0] = xi[0] - xj[0]; // pair vector
d[1] = xi[1] - xj[1];
d[2] = xi[2] - xj[2]; }
if ((rsq = vec_dot(d, d)) >= cutsqi[typej = type[j]]) continue;
r2inv = 1.0/rsq;
if (ORDER1 && (rsq < cut_coulsq)) { // coulombic
if (!CTABLE || rsq <= tabinnersq) { // series real space
register double r = sqrt(rsq), x = g_ewald*r;
register double s = qri*q[j], t = 1.0/(1.0+EWALD_P*x);
if (ni == 0) {
s *= g_ewald*exp(-x*x);
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s;
if (EFLAG) ecoul = t;
}
else { // special case
r = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x);
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r;
if (EFLAG) ecoul = t-r;
}
} // table real space
else {
register union_int_float_t t;
t.f = rsq;
register const int k = (t.i & ncoulmask)>>ncoulshiftbits;
register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j];
if (ni == 0) {
force_coul = qiqj*(ftable[k]+f*dftable[k]);
if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]);
}
else { // special case
t.f = (1.0-special_coul[ni])*(ctable[k]+f*dctable[k]);
force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f);
if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]-t.f);
}
}
}
else force_coul = ecoul = 0.0;
if (rsq < cut_ljsqi[typej]) { // lj
if (ORDER6) { // long-range lj
if(!LJTABLE || rsq <= tabinnerdispsq) { // series real space
register double rn = r2inv*r2inv*r2inv;
register double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*lj4i[typej];
if (ni == 0) {
force_lj =
(rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
if (EFLAG)
evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2;
}
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej];
if (EFLAG)
evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
}
}
else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k];
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) {
force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej];
if (EFLAG) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej];
}
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej];
if (EFLAG) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej];
}
}
}
else { // cut lj
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) {
force_lj = rn*(rn*lj1i[typej]-lj2i[typej]);
if (EFLAG) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej];
}
else { // special case
register double f = special_lj[ni];
force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej]);
if (EFLAG)
evdwl = f * (rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]);
}
}
}
else force_lj = evdwl = 0.0;
fpair = (force_coul+force_lj)*r2inv;
if (NEWTON_PAIR || j < nlocal) {
register double *fj = f0+(j+(j<<1)), f;
fi[0] += f = d[0]*fpair; fj[0] -= f;
fi[1] += f = d[1]*fpair; fj[1] -= f;
fi[2] += f = d[2]*fpair; fj[2] -= f;
}
else {
fi[0] += d[0]*fpair;
fi[1] += d[1]*fpair;
fi[2] += d[2]*fpair;
}
if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR,
evdwl,ecoul,fpair,d[0],d[1],d[2]);
}
}
if (vflag_fdotr) virial_fdotr_compute();
}
/* ---------------------------------------------------------------------- */
template < const int EVFLAG, const int EFLAG,
const int NEWTON_PAIR, const int CTABLE, const int LJTABLE, const int ORDER1, const int ORDER6 >
void PairLJLongCoulLongOpt::eval_outer()
{
double evdwl,ecoul,fvirial,fpair;
evdwl = ecoul = 0.0;
double **x = atom->x, *x0 = x[0];
double **f = atom->f, *f0 = f[0], *fi = f0;
double *q = atom->q;
int *type = atom->type;
int nlocal = atom->nlocal;
double *special_coul = force->special_coul;
double *special_lj = force->special_lj;
int newton_pair = force->newton_pair;
double qqrd2e = force->qqrd2e;
int i, j;
int *ineigh, *ineighn, *jneigh, *jneighn, typei, typej, ni, respa_flag;
double qi = 0.0, qri = 0.0;
double *cutsqi, *cut_ljsqi, *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
double rsq, r2inv, force_coul, force_lj;
double g2 = g_ewald_6*g_ewald_6, g6 = g2*g2*g2, g8 = g6*g2;
double respa_lj = 0.0, respa_coul = 0.0, frespa = 0.0;
vector xi, d;
double cut_in_off = cut_respa[2];
double cut_in_on = cut_respa[3];
double cut_in_diff = cut_in_on - cut_in_off;
double cut_in_off_sq = cut_in_off*cut_in_off;
double cut_in_on_sq = cut_in_on*cut_in_on;
ineighn = (ineigh = listouter->ilist)+listouter->inum;
for (; ineigh<ineighn; ++ineigh) { // loop over my atoms
i = *ineigh; fi = f0+3*i;
if (ORDER1) qri = (qi = q[i])*qqrd2e; // initialize constants
offseti = offset[typei = type[i]];
lj1i = lj1[typei]; lj2i = lj2[typei]; lj3i = lj3[typei]; lj4i = lj4[typei];
cutsqi = cutsq[typei]; cut_ljsqi = cut_ljsq[typei];
memcpy(xi, x0+(i+(i<<1)), sizeof(vector));
jneighn = (jneigh = listouter->firstneigh[i])+listouter->numneigh[i];
for (; jneigh<jneighn; ++jneigh) { // loop over neighbors
j = *jneigh;
ni = sbmask(j);
j &= NEIGHMASK;
{ register double *xj = x0+(j+(j<<1));
d[0] = xi[0] - xj[0]; // pair vector
d[1] = xi[1] - xj[1];
d[2] = xi[2] - xj[2]; }
if ((rsq = vec_dot(d, d)) >= cutsqi[typej = type[j]]) continue;
r2inv = 1.0/rsq;
frespa = 1.0; // check whether and how to compute respa corrections
respa_coul = 0;
respa_lj = 0;
respa_flag = rsq < cut_in_on_sq ? 1 : 0;
if (respa_flag && (rsq > cut_in_off_sq)) {
register double rsw = (sqrt(rsq)-cut_in_off)/cut_in_diff;
frespa = 1-rsw*rsw*(3.0-2.0*rsw);
}
if (ORDER1 && (rsq < cut_coulsq)) { // coulombic
if (!CTABLE || rsq <= tabinnersq) { // series real space
register double r = sqrt(rsq), s = qri*q[j];
if (respa_flag) // correct for respa
respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni];
register double x = g_ewald*r, t = 1.0/(1.0+EWALD_P*x);
if (ni == 0) {
s *= g_ewald*exp(-x*x);
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-respa_coul;
if (EFLAG) ecoul = t;
}
else { // correct for special
r = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x);
force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r-respa_coul;
if (EFLAG) ecoul = t-r;
}
} // table real space
else {
if (respa_flag) {
register double r = sqrt(rsq), s = qri*q[j];
respa_coul = ni == 0 ? frespa*s/r : frespa*s/r*special_coul[ni];
}
register union_int_float_t t;
t.f = rsq;
register const int k = (t.i & ncoulmask) >> ncoulshiftbits;
register double f = (rsq-rtable[k])*drtable[k], qiqj = qi*q[j];
if (ni == 0) {
force_coul = qiqj*(ftable[k]+f*dftable[k]);
if (EFLAG) ecoul = qiqj*(etable[k]+f*detable[k]);
}
else { // correct for special
t.f = (1.0-special_coul[ni])*(ctable[k]+f*dctable[k]);
force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f);
if (EFLAG) {
t.f = (1.0-special_coul[ni])*(ptable[k]+f*dptable[k]);
ecoul = qiqj*(etable[k]+f*detable[k]-t.f);
}
}
}
}
else force_coul = respa_coul = ecoul = 0.0;
if (rsq < cut_ljsqi[typej]) { // lennard-jones
register double rn = r2inv*r2inv*r2inv;
if (respa_flag) respa_lj = ni == 0 ? // correct for respa
frespa*rn*(rn*lj1i[typej]-lj2i[typej]) :
frespa*rn*(rn*lj1i[typej]-lj2i[typej])*special_lj[ni];
if (ORDER6) { // long-range form
if (!LJTABLE || rsq <= tabinnerdispsq) {
register double x2 = g2*rsq, a2 = 1.0/x2;
x2 = a2*exp(-x2)*lj4i[typej];
if (ni == 0) {
force_lj =
(rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq-respa_lj;
if (EFLAG) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2;
}
else { // correct for special
register double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]-respa_lj;
if (EFLAG)
evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej];
}
}
else { // table real space
register union_int_float_t disp_t;
disp_t.f = rsq;
register const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
register double f_disp = (rsq-rdisptable[disp_k])*drdisptable[disp_k];
register double rn = r2inv*r2inv*r2inv;
if (ni == 0) {
force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]-respa_lj;
if (EFLAG) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej];
}
else { // special case
register double f = special_lj[ni], t = rn*(1.0-f);
force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]-respa_lj;
if (EFLAG) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej];
}
}
}
else { // cut form
if (ni == 0) {
force_lj = rn*(rn*lj1i[typej]-lj2i[typej])-respa_lj;
if (EFLAG) evdwl = rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej];
}
else { // correct for special
register double f = special_lj[ni];
force_lj = f*rn*(rn*lj1i[typej]-lj2i[typej])-respa_lj;
if (EFLAG)
evdwl = f*(rn*(rn*lj3i[typej]-lj4i[typej])-offseti[typej]);
}
}
}
else force_lj = respa_lj = evdwl = 0.0;
fpair = (force_coul+force_lj)*r2inv;
if (NEWTON_PAIR || j < nlocal) {
register double *fj = f0+(j+(j<<1)), f;
fi[0] += f = d[0]*fpair; fj[0] -= f;
fi[1] += f = d[1]*fpair; fj[1] -= f;
fi[2] += f = d[2]*fpair; fj[2] -= f;
}
else {
fi[0] += d[0]*fpair;
fi[1] += d[1]*fpair;
fi[2] += d[2]*fpair;
}
if (EVFLAG) {
fvirial = (force_coul + force_lj + respa_coul + respa_lj)*r2inv;
ev_tally(i,j,nlocal,newton_pair,
evdwl,ecoul,fvirial,d[0],d[1],d[2]);
}
}
}
}
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