/* ----------------------------------------------------------------------
   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 author: Eduardo Bringa (LLNL)
------------------------------------------------------------------------- */

#include "math.h"
#include "stdio.h"
#include "stdlib.h"
#include "pair_buck_coul_cut.h"
#include "atom.h"
#include "comm.h"
#include "force.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"

using namespace LAMMPS_NS;
using namespace MathConst;

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

PairBuckCoulCut::PairBuckCoulCut(LAMMPS *lmp) : Pair(lmp)
{
  writedata = 1;
}

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

PairBuckCoulCut::~PairBuckCoulCut()
{
  if (allocated) {
    memory->destroy(setflag);
    memory->destroy(cutsq);

    memory->destroy(cut_lj);
    memory->destroy(cut_ljsq);
    memory->destroy(cut_coul);
    memory->destroy(cut_coulsq);
    memory->destroy(a);
    memory->destroy(rho);
    memory->destroy(c);
    memory->destroy(rhoinv);
    memory->destroy(buck1);
    memory->destroy(buck2);
    memory->destroy(offset);
  }
}

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

void PairBuckCoulCut::compute(int eflag, int vflag)
{
  int i,j,ii,jj,inum,jnum,itype,jtype;
  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
  double rsq,r2inv,r6inv,forcecoul,forcebuck,factor_coul,factor_lj;
  double r,rexp;
  int *ilist,*jlist,*numneigh,**firstneigh;

  evdwl = ecoul = 0.0;
  if (eflag || vflag) ev_setup(eflag,vflag);
  else evflag = vflag_fdotr = 0;

  double **x = atom->x;
  double **f = atom->f;
  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;

  inum = list->inum;
  ilist = list->ilist;
  numneigh = list->numneigh;
  firstneigh = list->firstneigh;

  // loop over neighbors of my atoms

  for (ii = 0; ii < inum; ii++) {
    i = ilist[ii];
    qtmp = q[i];
    xtmp = x[i][0];
    ytmp = x[i][1];
    ztmp = x[i][2];
    itype = type[i];
    jlist = firstneigh[i];
    jnum = numneigh[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;
        r = sqrt(rsq);

        if (rsq < cut_coulsq[itype][jtype])
          forcecoul = qqrd2e * qtmp*q[j]/r;
        else forcecoul = 0.0;

        if (rsq < cut_ljsq[itype][jtype]) {
          r6inv = r2inv*r2inv*r2inv;
          rexp = exp(-r*rhoinv[itype][jtype]);
          forcebuck = buck1[itype][jtype]*r*rexp - buck2[itype][jtype]*r6inv;
        } else forcebuck = 0.0;

        fpair = (factor_coul*forcecoul + factor_lj*forcebuck) * r2inv;

        f[i][0] += delx*fpair;
        f[i][1] += dely*fpair;
        f[i][2] += delz*fpair;
        if (newton_pair || j < nlocal) {
          f[j][0] -= delx*fpair;
          f[j][1] -= dely*fpair;
          f[j][2] -= delz*fpair;
        }

        if (eflag) {
          if (rsq < cut_coulsq[itype][jtype])
            ecoul = factor_coul * qqrd2e * qtmp*q[j]/r;
          else ecoul = 0.0;
          if (rsq < cut_ljsq[itype][jtype]) {
            evdwl = a[itype][jtype]*rexp - c[itype][jtype]*r6inv -
              offset[itype][jtype];
            evdwl *= factor_lj;
          } else evdwl = 0.0;
        }

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

  if (vflag_fdotr) virial_fdotr_compute();
}

/* ----------------------------------------------------------------------
   allocate all arrays
------------------------------------------------------------------------- */

void PairBuckCoulCut::allocate()
{
  allocated = 1;
  int n = atom->ntypes;

  memory->create(setflag,n+1,n+1,"pair:setflag");

  for (int i = 1; i <= n; i++)
    for (int j = i; j <= n; j++)
      setflag[i][j] = 0;

  memory->create(cutsq,n+1,n+1,"pair:cutsq");

  memory->create(cut_lj,n+1,n+1,"pair:cut_lj");
  memory->create(cut_ljsq,n+1,n+1,"pair:cut_ljsq");
  memory->create(cut_coul,n+1,n+1,"pair:cut_coul");
  memory->create(cut_coulsq,n+1,n+1,"pair:cut_coulsq");
  memory->create(a,n+1,n+1,"pair:a");
  memory->create(rho,n+1,n+1,"pair:rho");
  memory->create(c,n+1,n+1,"pair:c");
  memory->create(rhoinv,n+1,n+1,"pair:rhoinv");
  memory->create(buck1,n+1,n+1,"pair:buck1");
  memory->create(buck2,n+1,n+1,"pair:buck2");
  memory->create(offset,n+1,n+1,"pair:offset");
}

/* ----------------------------------------------------------------------
   global settings
------------------------------------------------------------------------- */

void PairBuckCoulCut::settings(int narg, char **arg)
{
  if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command");

  cut_lj_global = force->numeric(FLERR,arg[0]);
  if (narg == 1) cut_coul_global = cut_lj_global;
  else cut_coul_global = force->numeric(FLERR,arg[1]);

  // reset cutoffs that have been explicitly set

  if (allocated) {
    int i,j;
    for (i = 1; i <= atom->ntypes; i++)
      for (j = i+1; j <= atom->ntypes; j++)
        if (setflag[i][j]) {
          cut_lj[i][j] = cut_lj_global;
          cut_coul[i][j] = cut_coul_global;
        }
  }
}

/* ----------------------------------------------------------------------
   set coeffs for one or more type pairs
------------------------------------------------------------------------- */

void PairBuckCoulCut::coeff(int narg, char **arg)
{
  if (narg < 5 || narg > 7) 
    error->all(FLERR,"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 a_one = force->numeric(FLERR,arg[2]);
  double rho_one = force->numeric(FLERR,arg[3]);
  if (rho_one <= 0) error->all(FLERR,"Incorrect args for pair coefficients");
  double c_one = force->numeric(FLERR,arg[4]);

  double cut_lj_one = cut_lj_global;
  double cut_coul_one = cut_coul_global;
  if (narg >= 6) cut_coul_one = cut_lj_one = force->numeric(FLERR,arg[5]);
  if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]);

  int count = 0;
  for (int i = ilo; i <= ihi; i++) {
    for (int j = MAX(jlo,i); j <= jhi; j++) {
      a[i][j] = a_one;
      rho[i][j] = rho_one;
      c[i][j] = c_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(FLERR,"Incorrect args for pair coefficients");
}

/* ----------------------------------------------------------------------
   init specific to this pair style
------------------------------------------------------------------------- */

void PairBuckCoulCut::init_style()
{
  if (!atom->q_flag)
    error->all(FLERR,"Pair style buck/coul/cut requires atom attribute q");

  neighbor->request(this);
}

/* ----------------------------------------------------------------------
   init for one type pair i,j and corresponding j,i
------------------------------------------------------------------------- */

double PairBuckCoulCut::init_one(int i, int j)
{
  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");

  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];

  rhoinv[i][j] = 1.0/rho[i][j];
  buck1[i][j] = a[i][j]/rho[i][j];
  buck2[i][j] = 6.0*c[i][j];

  if (offset_flag) {
    double rexp = exp(-cut_lj[i][j]/rho[i][j]);
    offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0);
  } else offset[i][j] = 0.0;

  cut_ljsq[j][i] = cut_ljsq[i][j];
  cut_coulsq[j][i] = cut_coulsq[i][j];
  a[j][i] = a[i][j];
  c[j][i] = c[i][j];
  rhoinv[j][i] = rhoinv[i][j];
  buck1[j][i] = buck1[i][j];
  buck2[j][i] = buck2[i][j];
  offset[j][i] = offset[i][j];

  // compute I,J contribution to long-range tail correction
  // count total # of atoms of type I and J via Allreduce

  if (tail_flag) {
    int *type = atom->type;
    int nlocal = atom->nlocal;

    double count[2],all[2];
    count[0] = count[1] = 0.0;
    for (int k = 0; k < nlocal; k++) {
      if (type[k] == i) count[0] += 1.0;
      if (type[k] == j) count[1] += 1.0;
    }
    MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);

    double rho1 = rho[i][j];
    double rho2 = rho1*rho1;
    double rho3 = rho2*rho1;
    double rc = cut_lj[i][j];
    double rc2 = rc*rc;
    double rc3 = rc2*rc;
    etail_ij = 2.0*MY_PI*all[0]*all[1]*
      (a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) -
       c[i][j]/(3.0*rc3));
    ptail_ij = (-1/3.0)*2.0*MY_PI*all[0]*all[1]*
      (-a[i][j]*exp(-rc/rho1)*
       (rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3);
  }

  return cut;
}

/* ----------------------------------------------------------------------
  proc 0 writes to restart file
------------------------------------------------------------------------- */

void PairBuckCoulCut::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(&a[i][j],sizeof(double),1,fp);
        fwrite(&rho[i][j],sizeof(double),1,fp);
        fwrite(&c[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 PairBuckCoulCut::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(&a[i][j],sizeof(double),1,fp);
          fread(&rho[i][j],sizeof(double),1,fp);
          fread(&c[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(&a[i][j],1,MPI_DOUBLE,0,world);
        MPI_Bcast(&rho[i][j],1,MPI_DOUBLE,0,world);
        MPI_Bcast(&c[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 PairBuckCoulCut::write_restart_settings(FILE *fp)
{
  fwrite(&cut_lj_global,sizeof(double),1,fp);
  fwrite(&cut_coul_global,sizeof(double),1,fp);
  fwrite(&offset_flag,sizeof(int),1,fp);
  fwrite(&mix_flag,sizeof(int),1,fp);
  fwrite(&tail_flag,sizeof(int),1,fp);
}

/* ----------------------------------------------------------------------
  proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */

void PairBuckCoulCut::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(&offset_flag,sizeof(int),1,fp);
    fread(&mix_flag,sizeof(int),1,fp);
    fread(&tail_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(&offset_flag,1,MPI_INT,0,world);
  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
  MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
}

/* ----------------------------------------------------------------------
   proc 0 writes to data file
------------------------------------------------------------------------- */

void PairBuckCoulCut::write_data(FILE *fp)
{
  for (int i = 1; i <= atom->ntypes; i++)
    fprintf(fp,"%d %g %g %g\n",i,a[i][i],rho[i][i],c[i][i]);
}

/* ----------------------------------------------------------------------
   proc 0 writes all pairs to data file
------------------------------------------------------------------------- */

void PairBuckCoulCut::write_data_all(FILE *fp)
{
  for (int i = 1; i <= atom->ntypes; i++)
    for (int j = i; j <= atom->ntypes; j++)
      fprintf(fp,"%d %d %g %g %g %g %g\n",i,j,
              a[i][j],rho[i][j],c[i][j],cut_lj[i][j],cut_coul[i][j]);
}

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

double PairBuckCoulCut::single(int i, int j, int itype, int jtype,
                               double rsq,
                               double factor_coul, double factor_lj,
                               double &fforce)
{
  double r2inv,r6inv,r,rexp,forcecoul,forcebuck,phicoul,phibuck;

  r2inv = 1.0/rsq;
  if (rsq < cut_coulsq[itype][jtype])
    forcecoul = force->qqrd2e * atom->q[i]*atom->q[j]*sqrt(r2inv);
  else forcecoul = 0.0;
  if (rsq < cut_ljsq[itype][jtype]) {
    r6inv = r2inv*r2inv*r2inv;
    r = sqrt(rsq);
    rexp = exp(-r*rhoinv[itype][jtype]);
    forcebuck = buck1[itype][jtype]*r*rexp - buck2[itype][jtype]*r6inv;
  } else forcebuck = 0.0;
  fforce = (factor_coul*forcecoul + factor_lj*forcebuck) * r2inv;

  double eng = 0.0;
  if (rsq < cut_coulsq[itype][jtype]) {
    phicoul = force->qqrd2e * atom->q[i]*atom->q[j]*sqrt(r2inv);
    eng += factor_coul*phicoul;
  }
  if (rsq < cut_ljsq[itype][jtype]) {
    phibuck = a[itype][jtype]*rexp - c[itype][jtype]*r6inv -
      offset[itype][jtype];
    eng += factor_lj*phibuck;
  }
  return eng;
}
