/* ----------------------------------------------------------------------
   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: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */

#include "lmptype.h"
#include "mpi.h"
#include "math.h"
#include "stdlib.h"
#include "string.h"

#include "atom.h"
#include "commgrid.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "pppm_cg.h"

#include "math_const.h"

using namespace LAMMPS_NS;
using namespace MathConst;

#define OFFSET 16384
#define SMALLQ 0.00001

enum{REVERSE_RHO};
enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};

#ifdef FFT_SINGLE
#define ZEROF 0.0f
#else
#define ZEROF 0.0
#endif

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

PPPMCG::PPPMCG(LAMMPS *lmp, int narg, char **arg) : PPPM(lmp, narg, arg)
{
  if ((narg < 1) || (narg > 2))
    error->all(FLERR,"Illegal kspace_style pppm/cg command");

  triclinic_support = 0;

  if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1]));
  else smallq = SMALLQ;

  num_charged = -1;
  is_charged = NULL;
  group_group_enable = 1;
}

/* ----------------------------------------------------------------------
   free all memory
------------------------------------------------------------------------- */

PPPMCG::~PPPMCG()
{
  memory->destroy(is_charged);
}

/* ----------------------------------------------------------------------
   compute the PPPM long-range force, energy, virial
------------------------------------------------------------------------- */

void PPPMCG::compute(int eflag, int vflag)
{
  // set energy/virial flags
  // invoke allocate_peratom() if needed for first time

  if (eflag || vflag) ev_setup(eflag,vflag);
  else evflag = evflag_atom = eflag_global = vflag_global =
         eflag_atom = vflag_atom = 0;

  if (evflag_atom && !peratom_allocate_flag) {
    allocate_peratom();
    cg_peratom->ghost_notify();
    cg_peratom->setup();
  }

  // convert atoms from box to lamda coords

  if (triclinic == 0) boxlo = domain->boxlo;
  else {
    boxlo = domain->boxlo_lamda;
    domain->x2lamda(atom->nlocal);
  }

  // extend size of per-atom arrays if necessary

  if (atom->nlocal > nmax) {
    memory->destroy(part2grid);
    memory->destroy(is_charged);
    nmax = atom->nmax;
    memory->create(part2grid,nmax,3,"pppm:part2grid");
    memory->create(is_charged,nmax,"pppm/cg:is_charged");
  }

  // one time setup message

  if (num_charged < 0) {
    bigint charged_all, charged_num;
    double charged_frac, charged_fmax, charged_fmin;

    num_charged=0;
    for (int i=0; i < atom->nlocal; ++i)
      if (fabs(atom->q[i]) > smallq)
        ++num_charged;

    // get fraction of charged particles per domain

    if (atom->nlocal > 0)
      charged_frac = static_cast<double>(num_charged) * 100.0
                   / static_cast<double>(atom->nlocal);
    else
      charged_frac = 0.0;
    MPI_Reduce(&charged_frac,&charged_fmax,1,MPI_DOUBLE,MPI_MAX,0,world);
    MPI_Reduce(&charged_frac,&charged_fmin,1,MPI_DOUBLE,MPI_MIN,0,world);

    // get fraction of charged particles overall

    charged_num = num_charged;
    MPI_Reduce(&charged_num,&charged_all,1,MPI_LMP_BIGINT,MPI_SUM,0,world);
    charged_frac = static_cast<double>(charged_all) * 100.0
                   / static_cast<double>(atom->natoms);

    if (me == 0) {
      if (screen)
        fprintf(screen,
                "  PPPM/cg optimization cutoff: %g\n"
                "  Total charged atoms: %.1f%%\n"
                "  Min/max charged atoms/proc: %.1f%% %.1f%%\n",
                smallq,charged_frac,charged_fmin,charged_fmax);
      if (logfile)
        fprintf(logfile,
                "  PPPM/cg optimization cutoff: %g\n"
                "  Total charged atoms: %.1f%%\n"
                "  Min/max charged atoms/proc: %.1f%% %.1f%%\n",
                smallq,charged_frac,charged_fmin,charged_fmax);
    }
  }

  num_charged = 0;
  for (int i = 0; i < atom->nlocal; ++i)
    if (fabs(atom->q[i]) > smallq) {
      is_charged[num_charged] = i;
      ++num_charged;
    }

  // find grid points for all my particles
  // map my particle charge onto my local 3d density grid

  particle_map();
  make_rho();

  // all procs communicate density values from their ghost cells
  //   to fully sum contribution in their 3d bricks
  // remap from 3d decomposition to FFT decomposition

  cg->reverse_comm(this,REVERSE_RHO);
  brick2fft();

  // compute potential gradient on my FFT grid and
  //   portion of e_long on this proc's FFT grid
  // return gradients (electric fields) in 3d brick decomposition
  // also performs per-atom calculations via poisson_peratom()

  poisson();

  // all procs communicate E-field values
  // to fill ghost cells surrounding their 3d bricks

  if (differentiation_flag == 1) cg->forward_comm(this,FORWARD_AD);
  else cg->forward_comm(this,FORWARD_IK);

  // extra per-atom energy/virial communication

  if (evflag_atom) {
    if (differentiation_flag == 1 && vflag_atom) 
      cg_peratom->forward_comm(this,FORWARD_AD_PERATOM);
    else if (differentiation_flag == 0)
      cg_peratom->forward_comm(this,FORWARD_IK_PERATOM);
  }

  // calculate the force on my particles

  fieldforce();

  // extra per-atom energy/virial communication

  if (evflag_atom) fieldforce_peratom();

  // sum global energy across procs and add in volume-dependent term

  const double qscale = force->qqrd2e * scale;

  if (eflag_global) {
    double energy_all;
    MPI_Allreduce(&energy,&energy_all,1,MPI_DOUBLE,MPI_SUM,world);
    energy = energy_all;

    energy *= 0.5*volume;
    energy -= g_ewald*qsqsum/MY_PIS +
      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
    energy *= qscale;
  }

  // sum global virial across procs

  if (vflag_global) {
    double virial_all[6];
    MPI_Allreduce(virial,virial_all,6,MPI_DOUBLE,MPI_SUM,world);
    for (int i = 0; i < 6; i++) virial[i] = 0.5*qscale*volume*virial_all[i];
  }

  // per-atom energy/virial
  // energy includes self-energy correction

  if (evflag_atom) {
    const double * const q = atom->q;

    if (eflag_atom) {
      for (int j = 0; j < num_charged; j++) {
        const int i = is_charged[j];
        eatom[i] *= 0.5;
        eatom[i] -= g_ewald*q[i]*q[i]/MY_PIS + MY_PI2*q[i]*qsum /
          (g_ewald*g_ewald*volume);
        eatom[i] *= qscale;
      }
    }

    if (vflag_atom) {
      for (int n = 0; n < num_charged; n++) {
        const int i = is_charged[n];
        for (int j = 0; j < 6; j++) vatom[i][j] *= 0.5*qscale;
      }
    }
  }

  // 2d slab correction

  if (slabflag == 1) slabcorr();

  // convert atoms back from lamda to box coords

  if (triclinic) domain->lamda2x(atom->nlocal);
}

/* ----------------------------------------------------------------------
   find center grid pt for each of my particles
   check that full stencil for the particle will fit in my 3d brick
   store central grid pt indices in part2grid array
------------------------------------------------------------------------- */

void PPPMCG::particle_map()
{
  int nx,ny,nz;

  double **x = atom->x;

  int flag = 0;
  for (int j = 0; j < num_charged; j++) {
    int i = is_charged[j];

    // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
    // current particle coord can be outside global and local box
    // add/subtract OFFSET to avoid int(-0.75) = 0 when want it to be -1

    nx = static_cast<int> ((x[i][0]-boxlo[0])*delxinv+shift) - OFFSET;
    ny = static_cast<int> ((x[i][1]-boxlo[1])*delyinv+shift) - OFFSET;
    nz = static_cast<int> ((x[i][2]-boxlo[2])*delzinv+shift) - OFFSET;

    part2grid[i][0] = nx;
    part2grid[i][1] = ny;
    part2grid[i][2] = nz;

    // check that entire stencil around nx,ny,nz will fit in my 3d brick

    if (nx+nlower < nxlo_out || nx+nupper > nxhi_out ||
        ny+nlower < nylo_out || ny+nupper > nyhi_out ||
        nz+nlower < nzlo_out || nz+nupper > nzhi_out)
      flag = 1;
  }

  if (flag) error->one(FLERR,"Out of range atoms - cannot compute PPPM");
}

/* ----------------------------------------------------------------------
   create discretized "density" on section of global grid due to my particles
   density(x,y,z) = charge "density" at grid points of my 3d brick
   (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
   in global grid
------------------------------------------------------------------------- */

void PPPMCG::make_rho()
{
  int i,l,m,n,nx,ny,nz,mx,my,mz;
  FFT_SCALAR dx,dy,dz,x0,y0,z0;

  // clear 3d density array

  memset(&(density_brick[nzlo_out][nylo_out][nxlo_out]),0,
         ngrid*sizeof(FFT_SCALAR));

  // loop over my charges, add their contribution to nearby grid points
  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
  // (dx,dy,dz) = distance to "lower left" grid pt
  // (mx,my,mz) = global coords of moving stencil pt

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

  for (int j = 0; j < num_charged; j++) {
    i = is_charged[j];

    nx = part2grid[i][0];
    ny = part2grid[i][1];
    nz = part2grid[i][2];
    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;

    compute_rho1d(dx,dy,dz);

    z0 = delvolinv * q[i];
    for (n = nlower; n <= nupper; n++) {
      mz = n+nz;
      y0 = z0*rho1d[2][n];
      for (m = nlower; m <= nupper; m++) {
        my = m+ny;
        x0 = y0*rho1d[1][m];
        for (l = nlower; l <= nupper; l++) {
          mx = l+nx;
          density_brick[mz][my][mx] += x0*rho1d[0][l];
        }
      }
    }
  }
}
/* ----------------------------------------------------------------------
   interpolate from grid to get electric field & force on my particles for ik
------------------------------------------------------------------------- */

void PPPMCG::fieldforce_ik()
{
  int i,l,m,n,nx,ny,nz,mx,my,mz;
  FFT_SCALAR dx,dy,dz,x0,y0,z0;
  FFT_SCALAR ekx,eky,ekz;

  // loop over my charges, interpolate electric field from nearby grid points
  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
  // (dx,dy,dz) = distance to "lower left" grid pt
  // (mx,my,mz) = global coords of moving stencil pt
  // ek = 3 components of E-field on particle

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

  for (int j = 0; j < num_charged; j++) {
    i = is_charged[j];

    nx = part2grid[i][0];
    ny = part2grid[i][1];
    nz = part2grid[i][2];
    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;

    compute_rho1d(dx,dy,dz);

    ekx = eky = ekz = ZEROF;
    for (n = nlower; n <= nupper; n++) {
      mz = n+nz;
      z0 = rho1d[2][n];
      for (m = nlower; m <= nupper; m++) {
        my = m+ny;
        y0 = z0*rho1d[1][m];
        for (l = nlower; l <= nupper; l++) {
          mx = l+nx;
          x0 = y0*rho1d[0][l];
          ekx -= x0*vdx_brick[mz][my][mx];
          eky -= x0*vdy_brick[mz][my][mx];
          ekz -= x0*vdz_brick[mz][my][mx];
        }
      }
    }

    // convert E-field to force

    const double qfactor = force->qqrd2e * scale * q[i];
    f[i][0] += qfactor*ekx;
    f[i][1] += qfactor*eky;
    if (slabflag != 2) f[i][2] += qfactor*ekz;
  }
}

/* ----------------------------------------------------------------------
   interpolate from grid to get electric field & force on my particles for ad
------------------------------------------------------------------------- */

void PPPMCG::fieldforce_ad()
{
  int i,l,m,n,nx,ny,nz,mx,my,mz;
  FFT_SCALAR dx,dy,dz;
  FFT_SCALAR ekx,eky,ekz;
  double s1,s2,s3;
  double sf = 0.0;
  double *prd;

  if (triclinic == 0) prd = domain->prd;
  else prd = domain->prd_lamda;

  double xprd = prd[0];
  double yprd = prd[1];
  double zprd = prd[2];

  double hx_inv = nx_pppm/xprd;
  double hy_inv = ny_pppm/yprd;
  double hz_inv = nz_pppm/zprd;

  // loop over my charges, interpolate electric field from nearby grid points
  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
  // (dx,dy,dz) = distance to "lower left" grid pt
  // (mx,my,mz) = global coords of moving stencil pt
  // ek = 3 components of E-field on particle

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

  for (int j = 0; j < num_charged; j++) {
    i = is_charged[j];

    nx = part2grid[i][0];
    ny = part2grid[i][1];
    nz = part2grid[i][2];
    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;

    compute_rho1d(dx,dy,dz);
    compute_drho1d(dx,dy,dz);

    ekx = eky = ekz = ZEROF;
    for (n = nlower; n <= nupper; n++) {
      mz = n+nz;
      for (m = nlower; m <= nupper; m++) {
        my = m+ny;
        for (l = nlower; l <= nupper; l++) {
          mx = l+nx;
          ekx += drho1d[0][l]*rho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
          eky += rho1d[0][l]*drho1d[1][m]*rho1d[2][n]*u_brick[mz][my][mx];
          ekz += rho1d[0][l]*rho1d[1][m]*drho1d[2][n]*u_brick[mz][my][mx];
        }
      }
    }
    ekx *= hx_inv;
    eky *= hy_inv;
    ekz *= hz_inv;

    // convert E-field to force and substract self forces

    const double qfactor = force->qqrd2e * scale;

    s1 = x[i][0]*hx_inv;
    s2 = x[i][1]*hy_inv;
    s3 = x[i][2]*hz_inv;
    sf = sf_coeff[0]*sin(2*MY_PI*s1);
    sf += sf_coeff[1]*sin(4*MY_PI*s1);
    sf *= 2*q[i]*q[i];
    f[i][0] += qfactor*(ekx*q[i] - sf);

    sf = sf_coeff[2]*sin(2*MY_PI*s2);
    sf += sf_coeff[3]*sin(4*MY_PI*s2);
    sf *= 2*q[i]*q[i];
    f[i][1] += qfactor*(eky*q[i] - sf);


    sf = sf_coeff[4]*sin(2*MY_PI*s3);
    sf += sf_coeff[5]*sin(4*MY_PI*s3);
    sf *= 2*q[i]*q[i];
    if (slabflag != 2) f[i][2] += qfactor*(ekz*q[i] - sf);
  }
}

/* ----------------------------------------------------------------------
   interpolate from grid to get per-atom energy/virial
------------------------------------------------------------------------- */

void PPPMCG::fieldforce_peratom()
{
  int i,l,m,n,nx,ny,nz,mx,my,mz;
  FFT_SCALAR dx,dy,dz,x0,y0,z0;
  FFT_SCALAR u,v0,v1,v2,v3,v4,v5;

  // loop over my charges, interpolate from nearby grid points
  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
  // (dx,dy,dz) = distance to "lower left" grid pt
  // (mx,my,mz) = global coords of moving stencil pt

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

  for (int j = 0; j < num_charged; j++) {
    i = is_charged[j];

    nx = part2grid[i][0];
    ny = part2grid[i][1];
    nz = part2grid[i][2];
    dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
    dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
    dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;

    compute_rho1d(dx,dy,dz);

    u = v0 = v1 = v2 = v3 = v4 = v5 = ZEROF;
    for (n = nlower; n <= nupper; n++) {
      mz = n+nz;
      z0 = rho1d[2][n];
      for (m = nlower; m <= nupper; m++) {
        my = m+ny;
        y0 = z0*rho1d[1][m];
        for (l = nlower; l <= nupper; l++) {
          mx = l+nx;
          x0 = y0*rho1d[0][l];
          if (eflag_atom) u += x0*u_brick[mz][my][mx];
          if (vflag_atom) {
            v0 += x0*v0_brick[mz][my][mx];
            v1 += x0*v1_brick[mz][my][mx];
            v2 += x0*v2_brick[mz][my][mx];
            v3 += x0*v3_brick[mz][my][mx];
            v4 += x0*v4_brick[mz][my][mx];
            v5 += x0*v5_brick[mz][my][mx];
          }
        }
      }
    }

    if (eflag_atom) eatom[i] += q[i]*u;
    if (vflag_atom) {
      vatom[i][0] += q[i]*v0;
      vatom[i][1] += q[i]*v1;
      vatom[i][2] += q[i]*v2;
      vatom[i][3] += q[i]*v3;
      vatom[i][4] += q[i]*v4;
      vatom[i][5] += q[i]*v5;
    }
  }
}

/* ----------------------------------------------------------------------
   Slab-geometry correction term to dampen inter-slab interactions between
   periodically repeating slabs.  Yields good approximation to 2D Ewald if
   adequate empty space is left between repeating slabs (J. Chem. Phys.
   111, 3155).  Slabs defined here to be parallel to the xy plane. Also
   extended to non-neutral systems (J. Chem. Phys. 131, 094107).
------------------------------------------------------------------------- */

void PPPMCG::slabcorr()
{
  int i,j;

  // compute local contribution to global dipole moment

  const double * const q = atom->q;
  const double * const * const x = atom->x;
  const double zprd = domain->zprd;
  double dipole = 0.0;


  for (j = 0; j < num_charged; j++) {
    i = is_charged[j];
    dipole += q[i]*x[i][2];
  }

  // sum local contributions to get global dipole moment

  double dipole_all;
  MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);

  // need to make non-neutral systems and/or
  //  per-atom energy translationally invariant

  double dipole_r2 = 0.0;
  if (eflag_atom || fabs(qsum) > SMALLQ) {
    for (j = 0; j < num_charged; j++) {
      i = is_charged[j];
      dipole_r2 += q[i]*x[i][2]*x[i][2];
    }

    // sum local contributions

    double tmp;
    MPI_Allreduce(&dipole_r2,&tmp,1,MPI_DOUBLE,MPI_SUM,world);
    dipole_r2 = tmp;
  }

  // compute corrections

  const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
  const double qscale = force->qqrd2e * scale;

  if (eflag_global) energy += qscale * e_slabcorr;

  // per-atom energy

  if (eflag_atom) {
    const double efact = qscale * MY_2PI/volume;
    for (j = 0; j < num_charged; j++) {
      i = is_charged[j];
      eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
    }
  }

  // add on force corrections

  const double ffact = qscale * (-MY_4PI/volume);
  double * const * const f = atom->f;

  for (j = 0; j < num_charged; j++) {
    i = is_charged[j];
    f[i][2] += ffact * q[i]*(dipole_all - qsum*x[i][2]);
  }
}

/* ----------------------------------------------------------------------
 create discretized "density" on section of global grid due to my particles
 density(x,y,z) = charge "density" at grid points of my 3d brick
 (nxlo:nxhi,nylo:nyhi,nzlo:nzhi) is extent of my brick (including ghosts)
 in global grid for group-group interactions
 ------------------------------------------------------------------------- */

void PPPMCG::make_rho_groups(int groupbit_A, int groupbit_B, int BA_flag)
{
  int i,l,m,n,nx,ny,nz,mx,my,mz;
  FFT_SCALAR dx,dy,dz,x0,y0,z0;

  // clear 3d density arrays

  memset(&(density_A_brick[nzlo_out][nylo_out][nxlo_out]),0,
         ngrid*sizeof(FFT_SCALAR));

  memset(&(density_B_brick[nzlo_out][nylo_out][nxlo_out]),0,
         ngrid*sizeof(FFT_SCALAR));

  // loop over my charges, add their contribution to nearby grid points
  // (nx,ny,nz) = global coords of grid pt to "lower left" of charge
  // (dx,dy,dz) = distance to "lower left" grid pt
  // (mx,my,mz) = global coords of moving stencil pt

  const double * const q = atom->q;
  const double * const * const x = atom->x;
  const int * const mask = atom->mask;

  for (int j = 0; j < num_charged; j++) {
    i = is_charged[j];

    if ((mask[i] & groupbit_A) && (mask[i] & groupbit_B))
      if (BA_flag) continue;

    if ((mask[i] & groupbit_A) || (mask[i] & groupbit_B)) {

      nx = part2grid[i][0];
      ny = part2grid[i][1];
      nz = part2grid[i][2];
      dx = nx+shiftone - (x[i][0]-boxlo[0])*delxinv;
      dy = ny+shiftone - (x[i][1]-boxlo[1])*delyinv;
      dz = nz+shiftone - (x[i][2]-boxlo[2])*delzinv;

      compute_rho1d(dx,dy,dz);

      z0 = delvolinv * q[i];
      for (n = nlower; n <= nupper; n++) {
        mz = n+nz;
        y0 = z0*rho1d[2][n];
        for (m = nlower; m <= nupper; m++) {
          my = m+ny;
          x0 = y0*rho1d[1][m];
          for (l = nlower; l <= nupper; l++) {
            mx = l+nx;

            // group A

            if (mask[i] & groupbit_A)
              density_A_brick[mz][my][mx] += x0*rho1d[0][l];

            // group B

            if (mask[i] & groupbit_B)
              density_B_brick[mz][my][mx] += x0*rho1d[0][l];
          }
        }
      }
    }
  }
}

/* ----------------------------------------------------------------------
   memory usage of local arrays
------------------------------------------------------------------------- */

double PPPMCG::memory_usage()
{
  double bytes = PPPM::memory_usage();
  bytes += nmax * sizeof(int);
  return bytes;
}
