git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1297 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/pair_coul_cut.h

@@ -21,19 +21,19 @@ namespace LAMMPS_NS {
 class PairCoulCut : public Pair {
  public:
   PairCoulCut(class LAMMPS *);
-  ~PairCoulCut();
-  void compute(int, int);
-  void settings(int, char **);
+  virtual ~PairCoulCut();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
   void coeff(int, char **);
   void init_style();
   double init_one(int, int);
   void write_restart(FILE *);
   void read_restart(FILE *);
-  void write_restart_settings(FILE *);
-  void read_restart_settings(FILE *);
-  double single(int, int, int, int, double, double, double, double &);
+  virtual void write_restart_settings(FILE *);
+  virtual void read_restart_settings(FILE *);
+  virtual double single(int, int, int, int, double, double, double, double &);
 
- private:
+ protected:
   double cut_global;
   double **cut;
 

src/pair_coul_debye.cpp

@@ -0,0 +1,200 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#include "math.h"
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "pair_coul_debye.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define MIN(a,b) ((a) < (b) ? (a) : (b))
+#define MAX(a,b) ((a) > (b) ? (a) : (b))
+
+/* ---------------------------------------------------------------------- */
+
+PairCoulDebye::PairCoulDebye(LAMMPS *lmp) : PairCoulCut(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+PairCoulDebye::~PairCoulDebye()
+{
+  if (allocated) {
+    memory->destroy_2d_int_array(setflag);
+    memory->destroy_2d_double_array(cutsq);
+
+    memory->destroy_2d_double_array(cut);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairCoulDebye::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
+  double rsq,r2inv,r,rinv,forcecoul,factor_coul,screening;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  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;
+  int nall = nlocal + atom->nghost;
+  double *special_coul = force->special_coul;
+  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];
+
+      if (j < nall) factor_coul = 1.0;
+      else {
+	factor_coul = special_coul[j/nall];
+	j %= nall;
+      }
+
+      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);
+	rinv = 1.0/r;
+	screening = exp(-kappa*r);
+	forcecoul = qqrd2e * qtmp*q[j] * screening * (kappa + rinv);
+	fpair = factor_coul*forcecoul * 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) ecoul = factor_coul * qqrd2e * qtmp*q[j] * rinv * screening;
+
+	if (evflag) ev_tally(i,j,nlocal,newton_pair,
+			     0.0,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_compute();
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairCoulDebye::settings(int narg, char **arg)
+{
+  if (narg != 2) error->all("Illegal pair_style command");
+
+  kappa = atof(arg[0]);
+  cut_global = atof(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[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairCoulDebye::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&kappa,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+  proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairCoulDebye::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&kappa,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&kappa,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairCoulDebye::single(int i, int j, int itype, int jtype,
+			   double rsq, double factor_coul, double factor_lj,
+			   double &fforce)
+{
+  double r2inv,r,rinv,forcecoul,phicoul,screening;
+
+  r2inv = 1.0/rsq;
+  r = sqrt(rsq);
+  rinv = 1.0/r;
+  screening = exp(-kappa*r);
+  forcecoul = force->qqrd2e * atom->q[i]*atom->q[j] *
+    screening * (kappa + rinv);
+  fforce = factor_coul*forcecoul * r2inv;
+
+  phicoul = force->qqrd2e * atom->q[i]*atom->q[j] * rinv * screening;
+  return factor_coul*phicoul;
+}

src/pair_coul_debye.h

@@ -0,0 +1,37 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifndef PAIR_COUL_DEBYE_H
+#define PAIR_COUL_DEBYE_H
+
+#include "pair_coul_cut.h"
+
+namespace LAMMPS_NS {
+
+class PairCoulDebye : public PairCoulCut {
+ public:
+  PairCoulDebye(class LAMMPS *);
+  ~PairCoulDebye();
+  void compute(int, int);
+  void settings(int, char **);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+
+ private:
+  double kappa;
+};
+
+}
+
+#endif

src/pair_lj_cut_coul_cut.h

@@ -27,8 +27,8 @@ class PairLJCutCoulCut : public Pair {
   void coeff(int, char **);
   void init_style();
   double init_one(int, int);
-  virtual void write_restart(FILE *);
-  virtual void read_restart(FILE *);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
   virtual void write_restart_settings(FILE *);
   virtual void read_restart_settings(FILE *);
   virtual double single(int, int, int, int, double, double, double, double &);

src/pair_lj_cut_coul_debye.cpp

@@ -160,58 +160,6 @@ void PairLJCutCoulDebye::settings(int narg, char **arg)
    proc 0 writes to restart file
 ------------------------------------------------------------------------- */
 
-void PairLJCutCoulDebye::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(&epsilon[i][j],sizeof(double),1,fp);
-	fwrite(&sigma[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 PairLJCutCoulDebye::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(&epsilon[i][j],sizeof(double),1,fp);
-	  fread(&sigma[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(&epsilon[i][j],1,MPI_DOUBLE,0,world);
-	MPI_Bcast(&sigma[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 PairLJCutCoulDebye::write_restart_settings(FILE *fp)
 {
   fwrite(&cut_lj_global,sizeof(double),1,fp);

src/pair_lj_cut_coul_debye.h

@@ -23,8 +23,6 @@ class PairLJCutCoulDebye : public PairLJCutCoulCut {
   PairLJCutCoulDebye(class LAMMPS *);
   void compute(int, int);
   void settings(int, char **);
-  void write_restart(FILE *);
-  void read_restart(FILE *);
   void write_restart_settings(FILE *);
   void read_restart_settings(FILE *);
   double single(int, int, int, int, double, double, double, double &);

src/style.h

@@ -277,6 +277,7 @@ MinimizeStyle(sd,MinSD)
 #include "pair_buck.h"
 #include "pair_buck_coul_cut.h"
 #include "pair_coul_cut.h"
+#include "pair_coul_debye.h"
 #include "pair_hybrid.h"
 #include "pair_hybrid_overlay.h"
 #include "pair_lj_cut.h"
@@ -294,6 +295,7 @@ MinimizeStyle(sd,MinSD)
 PairStyle(buck,PairBuck)
 PairStyle(buck/coul/cut,PairBuckCoulCut)
 PairStyle(coul/cut,PairCoulCut)
+PairStyle(coul/debye,PairCoulDebye)
 PairStyle(hybrid,PairHybrid)
 PairStyle(hybrid/overlay,PairHybridOverlay)
 PairStyle(lj/cut,PairLJCut)