git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6976 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/USER-MISC/Install.sh

@@ -14,6 +14,7 @@ if (test $1 = 1) then
   cp fix_smd.cpp ..
   cp pair_cdeam.cpp ..
   cp pair_dipole_sf.cpp ..
+  cp pair_edip.cpp ..
   cp pair_lj_sf.cpp ..
 
   cp angle_cosine_shift.h ..
@@ -28,6 +29,7 @@ if (test $1 = 1) then
   cp fix_smd.h ..
   cp pair_cdeam.h ..
   cp pair_dipole_sf.h ..
+  cp pair_edip.h ..
   cp pair_lj_sf.h ..
 
 elif (test $1 = 0) then
@@ -44,6 +46,7 @@ elif (test $1 = 0) then
   rm -f ../fix_smd.cpp
   rm -f ../pair_cdeam.cpp
   rm -f ../pair_dipole_sf.cpp
+  rm -f ../pair_edip.cpp
   rm -f ../pair_lj_sf.cpp
 
   rm -f ../angle_cosine_shift.h
@@ -58,6 +61,7 @@ elif (test $1 = 0) then
   rm -f ../fix_smd.h
   rm -f ../pair_cdeam.h
   rm -f ../pair_dipole_sf.h
+  rm -f ../pair_edip.h
   rm -f ../pair_lj_sf.h
 
 fi

src/USER-MISC/README

@@ -28,6 +28,7 @@ dihedral_style cosine/shift/exp, Carsten Svaneborg, science at zqex.dk, 8 Aug 11
 fix addtorque, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11
 fix imd, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 2009
 fix smd, Axel Kohlmeyer, akohlmey at gmail.com, 19 May 2008
-pair dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11
-pair eam/cd, Alexander Stukowski, stukowski at mm.tu-darmstadt.de, 
-pair lj/sf, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11
+pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11
+pair_style edip, Luca Ferraro, luca.ferraro at caspur.it, 15 Sep 11
+pair_style eam/cd, Alexander Stukowski, stukowski at mm.tu-darmstadt.de, 7 Nov 09
+pair_style lj/sf, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11

src/USER-MISC/pair_edip.h

@@ -0,0 +1,119 @@
+/* ----------------------------------------------------------------------
+   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(edip,PairEDIP)
+
+#else
+
+#ifndef LMP_PAIR_EDIP_H
+#define LMP_PAIR_EDIP_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairEDIP : public Pair {
+ public:
+  PairEDIP(class LAMMPS *);
+  ~PairEDIP();
+  void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  double init_one(int, int);
+  void init_style();
+
+ private:
+  struct Param {
+    double A, B;
+    double cutoffA, cutoffC, cutsq;
+    double alpha, beta;
+    double eta, gamm, lambda, mu, rho, sigma, Q0;
+    double u1, u2, u3, u4;
+    int ielement,jelement,kelement;
+  };
+
+  double *preInvR_ij;
+  double *preExp3B_ij;
+  double *preExp3BDerived_ij;
+  double *preExp2B_ij;
+  double *preExp2BDerived_ij;
+  double *prePow2B_ij;
+  double *preForceCoord;
+  
+  // grids
+
+  static const int GRIDDENSITY = 8000;
+  static const double GRIDSTART = 0.1;
+
+  double *cutoffFunction;
+  double *cutoffFunctionDerived;
+  double *pow2B;
+  double *exp2B;
+  double *exp3B;
+  double *qFunctionGrid;
+  double *expMinusBetaZeta_iZeta_iGrid;
+  double *tauFunctionGrid;
+  double *tauFunctionDerivedGrid;
+
+  // this should be removed for multi species parametrizations
+  // since these parameters should be addressed through indexes
+  // see also the PairEDIP::setup()
+
+  double A;
+  double B;
+  double rho;
+  double cutoffA;
+  double cutoffC;
+  double sigma;
+  double lambda;
+  double gamm;
+  double eta;
+  double Q0;
+  double mu;
+  double beta;
+  double alpha;
+  double u1;
+  double u2;
+  double u3;
+  double u4;
+
+  double cutmax;                // max cutoff for all elements
+  int nelements;                // # of unique elements
+  char **elements;              // names of unique elements
+  int ***elem2param;            // mapping from element triplets to parameters
+  int *map;                     // mapping from atom types to elements
+  int nparams;                  // # of stored parameter sets
+  int maxparam;                 // max # of parameter sets
+  Param *params;                // parameter set for an I-J-K interaction
+
+  // max number of interaction per atom for f(Z) environment potential
+
+  static const int leadDimInteractionList = 64;
+
+  void allocate();
+  void allocatePreLoops(void);
+  void deallocatePreLoops(void);
+  void allocateGrids(void);
+  void deallocateGrids(void);
+  void initGrids(void);
+
+  void read_file(char *);
+  void setup();
+};
+
+}
+
+#endif
+#endif