lammps-sys 0.6.0

/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   http://lammps.sandia.gov, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   Contributing authors:
     James Fischer, High Performance Technologies, Inc.
     David Richie, Stone Ridge Technology
     Vincent Natoli, Stone Ridge Technology
------------------------------------------------------------------------- */

#include "pair_lj_charmm_coul_long_opt.h"
#include <cmath>
#include <cstdlib>
#include "atom.h"
#include "force.h"
#include "neigh_list.h"

using namespace LAMMPS_NS;

#define EWALD_F   1.12837917
#define EWALD_P   0.3275911
#define EWALD_A1  0.254829592
#define EWALD_A2 -0.284496736
#define EWALD_A3  1.421413741
#define EWALD_A4 -1.453152027
#define EWALD_A5  1.061405429

/* ---------------------------------------------------------------------- */

PairLJCharmmCoulLongOpt::PairLJCharmmCoulLongOpt(LAMMPS *lmp) :
  PairLJCharmmCoulLong(lmp) {}

/* ---------------------------------------------------------------------- */

void PairLJCharmmCoulLongOpt::compute(int eflag, int vflag)
{
  ev_init(eflag,vflag);

  if (evflag) {
    if (eflag) {
      if (force->newton_pair) return eval<1,1,1>();
      else return eval<1,1,0>();
    } else {
      if (force->newton_pair) return eval<1,0,1>();
      else return eval<1,0,0>();
    }
  } else {
    if (force->newton_pair) return eval<0,0,1>();
    else return eval<0,0,0>();
  }
}

/* ---------------------------------------------------------------------- */

template < int EVFLAG, int EFLAG, int NEWTON_PAIR >
void PairLJCharmmCoulLongOpt::eval()
{
  typedef struct { double x,y,z; } vec3_t;

  typedef struct {
    double cutsq,lj1,lj2,lj3,lj4,offset;
    double _pad[2];
  } fast_alpha_t;

  int i,j,ii,jj,inum,jnum,itype,jtype,itable,sbindex;
  double fraction,table;
  double r,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
  double grij,expm2,prefactor,t,erfc;
  double philj,switch1,switch2;

  double rsq;

  double evdwl = 0.0;
  double ecoul = 0.0;

  double** _noalias x = atom->x;
  double** _noalias f = atom->f;
  double* _noalias q = atom->q;
  int* _noalias type = atom->type;
  int nlocal = atom->nlocal;
  double* _noalias special_coul = force->special_coul;
  double* _noalias special_lj = force->special_lj;
  double qqrd2e = force->qqrd2e;

  inum = list->inum;
  int* _noalias ilist = list->ilist;
  int** _noalias firstneigh = list->firstneigh;
  int* _noalias numneigh = list->numneigh;

  vec3_t* _noalias xx = (vec3_t*)x[0];
  vec3_t* _noalias ff = (vec3_t*)f[0];

  int ntypes = atom->ntypes;
  int ntypes2 = ntypes*ntypes;

  double tmp_coef1 = 1.0/denom_lj;
  double tmp_coef2 = cut_ljsq - 3.0*cut_lj_innersq;

  fast_alpha_t* _noalias fast_alpha =
    (fast_alpha_t*)malloc(ntypes2*sizeof(fast_alpha_t));
  for (i = 0; i < ntypes; i++) for (j = 0; j < ntypes; j++) {
    fast_alpha_t& a = fast_alpha[i*ntypes+j];
    a.cutsq = cutsq[i+1][j+1];
    a.lj1 = lj1[i+1][j+1];
    a.lj2 = lj2[i+1][j+1];
    a.lj3 = lj3[i+1][j+1];
    a.lj4 = lj4[i+1][j+1];
  }
  fast_alpha_t* _noalias tabsix = fast_alpha;

  // loop over neighbors of my atoms

  for (ii = 0; ii < inum; ii++) {
    i = ilist[ii];
    double qtmp = q[i];
    double xtmp = xx[i].x;
    double ytmp = xx[i].y;
    double ztmp = xx[i].z;
    itype = type[i] - 1;
    int* _noalias jlist = firstneigh[i];
    jnum = numneigh[i];

    double tmpfx = 0.0;
    double tmpfy = 0.0;
    double tmpfz = 0.0;

    fast_alpha_t* _noalias tabsixi = (fast_alpha_t*) &tabsix[itype*ntypes];

    for (jj = 0; jj < jnum; jj++) {
      j = jlist[jj];
      sbindex = sbmask(j);

      if (sbindex == 0) {
        double delx = xtmp - xx[j].x;
        double dely = ytmp - xx[j].y;
        double delz = ztmp - xx[j].z;
        rsq = delx*delx + dely*dely + delz*delz;
        double tmp_coef3 = qtmp*q[j];

        if (rsq < cut_bothsq) {
          r2inv = 1.0/rsq;

          forcecoul = 0.0;
          if (rsq < cut_coulsq) {
            if (!ncoultablebits || rsq <= tabinnersq) {
              r = sqrt(rsq);
              grij = g_ewald * r;
              expm2 = exp(-grij*grij);
              t = 1.0 / (1.0 + EWALD_P*grij);
              erfc = t *
                (EWALD_A1+t*(EWALD_A2+t*(EWALD_A3+t*(EWALD_A4+t*EWALD_A5)))) *
                expm2;
              prefactor = qqrd2e * tmp_coef3/r;
              forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
            } 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 = tmp_coef3 * table;
            }
          }

          forcelj = 0.0;
          if (rsq < cut_ljsq) {
            r6inv = r2inv*r2inv*r2inv;
            jtype = type[j] - 1;
            fast_alpha_t& a = tabsixi[jtype];
            forcelj = r6inv * (a.lj1*r6inv - a.lj2);
            if (rsq > cut_lj_innersq) {
              switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
                (tmp_coef2 + 2.0*rsq) * tmp_coef1;
              switch2 = 12.0*rsq * (cut_ljsq-rsq) *
                (rsq-cut_lj_innersq) * tmp_coef1;
              philj = r6inv * (a.lj3*r6inv - a.lj4);
              forcelj = forcelj*switch1 + philj*switch2;
            }
          }

          double fpair = (forcecoul + forcelj) * r2inv;

          tmpfx += delx*fpair;
          tmpfy += dely*fpair;
          tmpfz += delz*fpair;
          if (NEWTON_PAIR || j < nlocal) {
            ff[j].x -= delx*fpair;
            ff[j].y -= dely*fpair;
            ff[j].z -= delz*fpair;
          }

          if (EFLAG) {
            if (rsq < cut_coulsq) {
              if (!ncoultablebits || rsq <= tabinnersq)
                ecoul = prefactor*erfc;
              else {
                table = etable[itable] + fraction*detable[itable];
                ecoul = tmp_coef3 * table;
              }
            } else ecoul = 0.0;

            if (rsq < cut_ljsq) {
              fast_alpha_t& a = tabsixi[jtype];
              evdwl = r6inv*(a.lj3*r6inv-a.lj4);
              if (rsq > cut_lj_innersq) {
                switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
                  (tmp_coef2 + 2.0*rsq) * tmp_coef1;
                evdwl *= switch1;
              }
            } else evdwl = 0.0;
          }

          if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR,
                               evdwl,ecoul,fpair,delx,dely,delz);
        }

      } else {
        factor_lj = special_lj[sbindex];
        factor_coul = special_coul[sbindex];
        j &= NEIGHMASK;

        double delx = xtmp - xx[j].x;
        double dely = ytmp - xx[j].y;
        double delz = ztmp - xx[j].z;
        rsq = delx*delx + dely*dely + delz*delz;
        double tmp_coef3 = qtmp*q[j];

        if (rsq < cut_bothsq) {
          r2inv = 1.0/rsq;

          forcecoul = 0.0;
          if (rsq < cut_coulsq) {
            if (!ncoultablebits || rsq <= tabinnersq) {
              r = sqrt(rsq);
              grij = g_ewald * r;
              expm2 = exp(-grij*grij);
              t = 1.0 / (1.0 + EWALD_P*grij);
              erfc = t *
                (EWALD_A1+t*(EWALD_A2+t*(EWALD_A3+t*(EWALD_A4+t*EWALD_A5)))) *
                expm2;
              prefactor = qqrd2e * tmp_coef3/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 = tmp_coef3 * table;
              if (factor_coul < 1.0) {
                table = ctable[itable] + fraction*dctable[itable];
                prefactor = tmp_coef3 * table;
                forcecoul -= (1.0-factor_coul)*prefactor;
              }
            }
          }

          forcelj = 0.0;
          if (rsq < cut_ljsq) {
            r6inv = r2inv*r2inv*r2inv;
            jtype = type[j] - 1;
            fast_alpha_t& a = tabsixi[jtype];
            forcelj = r6inv * (a.lj1*r6inv - a.lj2);
            if (rsq > cut_lj_innersq) {
              switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
                (tmp_coef2 + 2.0*rsq) * tmp_coef1;
              switch2 = 12.0*rsq * (cut_ljsq-rsq) *
                (rsq-cut_lj_innersq) * tmp_coef1;
              fast_alpha_t& a = tabsixi[jtype];
              philj = r6inv * (a.lj3*r6inv - a.lj4);
              forcelj = forcelj*switch1 + philj*switch2;
            }
          }

          double fpair = (forcecoul + factor_lj*forcelj) * r2inv;

          tmpfx += delx*fpair;
          tmpfy += dely*fpair;
          tmpfz += delz*fpair;
          if (NEWTON_PAIR || j < nlocal) {
            ff[j].x -= delx*fpair;
            ff[j].y -= dely*fpair;
            ff[j].z -= delz*fpair;
          }

          if (EFLAG) {
            if (rsq < cut_coulsq) {
              if (!ncoultablebits || rsq <= tabinnersq)
                ecoul = prefactor*erfc;
              else {
                table = etable[itable] + fraction*detable[itable];
                ecoul = tmp_coef3 * table;
              }
              if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
            } else ecoul = 0.0;

            if (rsq < cut_ljsq) {
              fast_alpha_t& a = tabsixi[jtype];
              evdwl = r6inv*(a.lj3*r6inv-a.lj4);
              if (rsq > cut_lj_innersq) {
                switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
                  (tmp_coef2 + 2.0*rsq) * tmp_coef1;
                evdwl *= switch1;
              }
              evdwl *= factor_lj;
            } else evdwl = 0.0;
          }

          if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR,
                               evdwl,ecoul,fpair,delx,dely,delz);
        }
      }
    }

    ff[i].x += tmpfx;
    ff[i].y += tmpfy;
    ff[i].z += tmpfz;
  }

  free(fast_alpha); fast_alpha = 0;

  if (vflag_fdotr) virial_fdotr_compute();
}