git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4634 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/MANYBODY/Install.sh

@@ -11,6 +11,7 @@ if (test $1 = 1) then
   cp pair_eam.cpp ..
   cp pair_eam_alloy.cpp ..
   cp pair_eam_fs.cpp ..
+  cp pair_eim.cpp ..
   cp pair_sw.cpp ..
   cp pair_tersoff.cpp ..
   cp pair_tersoff_zbl.cpp ..
@@ -21,6 +22,7 @@ if (test $1 = 1) then
   cp pair_eam.h ..
   cp pair_eam_alloy.h ..
   cp pair_eam_fs.h ..
+  cp pair_eim.h ..
   cp pair_sw.h ..
   cp pair_tersoff.h ..
   cp pair_tersoff_zbl.h ..
@@ -37,6 +39,7 @@ elif (test $1 = 0) then
   rm ../pair_eam.cpp
   rm ../pair_eam_alloy.cpp
   rm ../pair_eam_fs.cpp
+  rm ../pair_eim.cpp
   rm ../pair_sw.cpp
   rm ../pair_tersoff.cpp
   rm ../pair_tersoff_zbl.cpp
@@ -47,6 +50,7 @@ elif (test $1 = 0) then
   rm ../pair_eam.h
   rm ../pair_eam_alloy.h
   rm ../pair_eam_fs.h
+  rm ../pair_eim.h
   rm ../pair_sw.h
   rm ../pair_tersoff.h
   rm ../pair_tersoff_zbl.h

src/MANYBODY/pair_eim.h

@@ -0,0 +1,101 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(eim,PairEIM)
+
+#else
+
+#ifndef LMP_PAIR_EIM_H
+#define LMP_PAIR_EIM_H
+
+#include "stdio.h"
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairEIM : public Pair {
+ public:
+  PairEIM(class LAMMPS *);
+  ~PairEIM();
+  void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  void init_style();
+  double init_one(int, int);
+
+  int pack_comm(int, int *, double *, int, int *);
+  void unpack_comm(int, int, double *);
+  int pack_reverse_comm(int, int, double *);
+  void unpack_reverse_comm(int, int *, double *);
+  double memory_usage();
+
+ private:
+  double **cutforcesq,cutmax;
+  int nmax;
+  double *rho,*fp;
+  int rhofp;
+  int *map;                   // which element each atom type maps to
+
+  int nelements;              // # of elements to read from potential file
+  char **elements;            // element names
+
+  struct Setfl {
+    double division,rbig,rsmall;
+    int nr;
+    int *ielement,*tp;
+    double *mass,*negativity,*ra,*ri,*Ec,*q0;
+    double *rcutphiA,*rcutphiR,*Eb,*r0,*alpha,*beta,
+           *rcutq,*Asigma,*rq,*rcutsigma,*Ac,*zeta,
+           *rs;
+    double dr,cut;
+    double ***Fij,***Gij,***phiij;
+    double **cuts;
+  };
+  Setfl *setfl;
+
+  // potentials as array data
+
+  int nr;
+  int nFij,nGij,nphiij;
+  double **Fij,**Gij,**phiij;
+  int **type2Fij,**type2Gij,**type2phiij;
+  
+  // potentials in spline form used for force computation
+
+  double dr,rdr;
+  double *negativity,*q0;
+  double ***Fij_spline,***Gij_spline,***phiij_spline;
+
+  void allocate();
+  void array2spline();
+  void interpolate(int, double, double *, double **, double);
+  int grabglobal(FILE *); 
+  int grabsingle(FILE *, int);
+  int grabpair(FILE *, int, int);
+
+  double funccutoff(double, double, double);
+  double funcphi(int, int, double);
+  double funcsigma(int, int, double);
+  double funccoul(int, int, double);
+
+  void read_file(char *);
+  void deallocate_setfl();
+  void file2array();
+};
+
+}
+
+#endif
+#endif