MD++: My Documents/Codes/MD++.svn/trunk/src/meam-lammps.h Source File

00001 /*
00002   meam-lammps.h
00003   by Wei Cai  caiwei@stanford.edu
00004   Last Modified : Fri Apr 13 14:25:50 2007
00005 
00006   FUNCTION  : MD++ with MEAM potential (using part of LAMMPS Fortran codes)
00007 */
00008 
00009 #ifndef _MEAM_LAMMPS_H
00010 #define _MEAM_LAMMPS_H 
00011 
00012 #include "mdparallel.h"
00013 
00014 class Vector6
00015 {
00016 public:
00017     double x[6];
00018     Vector6() {for(int i=0;i<6;i++) x[i]=0;}
00019     double operator [] (int i) const { return x[i]; }
00020     double & operator [] (int i) { return x[i]; }
00021     void clear() {for(int i=0;i<6;i++) x[i]=0;}
00022 };
00023 
00024 class Vector10
00025 {
00026 public:
00027     double x[10];
00028     Vector10() {for(int i=0;i<10;i++) x[i]=0;}
00029     double operator [] (int i) const { return x[i]; }
00030     double & operator [] (int i) { return x[i]; }
00031     void clear() {for(int i=0;i<10;i++) x[i]=0;}
00032 };
00033 
00034 /*  LAMMPS pair_meam.h */
00035 
00036 /* ----------------------------------------------------------------------
00037    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
00038    www.cs.sandia.gov/~sjplimp/lammps.html
00039    Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
00040 
00041    Copyright (2003) Sandia Corporation.  Under the terms of Contract
00042    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
00043    certain rights in this software.  This software is distributed under 
00044    the GNU General Public License.
00045 
00046    See the README file in the top-level LAMMPS directory.
00047 ------------------------------------------------------------------------- */
00048 
00049 #ifdef _CYGWIN
00050 #define meam_setup_global_ meam_setup_global__
00051 #define meam_setup_param_ meam_setup_param__
00052 #define meam_setup_done_ meam_setup_done__
00053 #define meam_dens_init_ meam_dens_init__
00054 #define meam_dens_final_ meam_dens_final__
00055 #define meam_force_ meam_force__
00056 //#define phif_ phif__
00057 #endif
00058 
00059 extern "C" {
00060   void meam_setup_global_(int *, int *, double *, int *, double *, double *,
00061                          double *, double *, double *, double *, double *,
00062                          double *, double *, double *, double *, double *,
00063                          double *, double *, int *);
00064   void meam_setup_param_(int *, double *, int *, int *, int *);
00065   void meam_setup_done_(double *);
00066 
00067   void meam_dens_init_(int *, int *, int *, double *, int *, int *, int *, double *,
00068                        int *, int *, int *, int *,
00069                        double *, double *, double *, double *, double *, double *,
00070                        double *, double *, double *, double *, int *);
00071   
00072   void meam_dens_final_(int *, int *, int *, double *, int *, int *, int *,
00073                         double *, double *, double *, double *, double *, double *,
00074                         double *, double *, double *, double *, double *, double *, 
00075                         double *, double *, double *, double *,
00076                         double *, int *, int *);
00077 
00078 #ifdef _TORSION_OR_BENDING 
00079   void meam_force_(int *, int *, int *, int *, double *, int *, int *, int *, double *,
00080                    int *, int *, int *, int *, double *, double *, double *,
00081                    double *, double *, double *, double *, double *, double *, double *, double *,
00082                    double *, double *, double *, double *, double *, double *, double *, double *,
00083                    int *, double *, 
00084                    int *, double *,
00085                    int *, double *, double *,
00086                    int *);
00087 #else
00088   void meam_force_(int *, int *, int *, double *, int *, int *, int *, double *,
00089                    int *, int *, int *, int *, double *, double *,
00090                    double *, double *, double *, double *, double *, double *,
00091                    double *, double *, double *, double *, double *, double *,
00092                    double *, double *, double *, double *, double *,
00093                    double *, int *);
00094 
00095 #endif
00096 
00097   void phif_(int *, int *, double *, double *, double *);
00098 }
00099 
00100 enum{FCC,BCC,HCP,DIM,DIAMOND,B1,C11};
00101 int nkeywords = 15;
00102 char *keywords[] = {"Ec","alpha","rho0","delta",
00103                     "lattce","attrac","repuls",
00104                     "nn2","Cmin","Cmax","rc",
00105                     "delr","augt1","gsmooth_factor","re"};
00106 
00107 class MEAMFrame : public MDPARALLELFrame
00108 { /* MEAM potential */
00109  private:
00110 
00111     char meamfile[1000], meafile[1000]; /* potential file */
00112     
00113 //  double cutmax;                // max cutoff for all elements
00114 //  int nelements;                // # of unique elements
00115 //  char **elements;              // names of unique elements
00116 //  double *mass;                 // mass of each element
00117 //  int reverse_flag;             // which pass of reverse comm is being done
00118 //
00119 //  int *map;                     // mapping from atom types to elements
00120 //  int *fmap;                    // Fortran version of map array for MEAM lib
00121     
00122     double *scrfcn,*dscrfcn,*fcpair;
00123     double *rho,*rho0,*rho1,*rho2,*rho3,*frhop;
00124     double *gamma,*dgamma1,*dgamma2,*dgamma3,*arho2b;
00125     Vector3 *arho1; Vector6 *arho2; Vector10 *arho3;
00126     Vector3 *arho3b, *t_ave, *rtmp;
00127     int *type, *fmap;
00128     double rcut;
00129 
00130     /* neighbor list */
00131     int maxneigh;
00132     int *num_neigh_full, **ind_neigh_full; char *ind_neigh_full_mem;
00133     int *num_neigh_half, **ind_neigh_half; char *ind_neigh_half_mem;
00134     
00135 //  void allocate();
00136 //  void read_files(char *, char *);
00137 
00138   void neigh_f2c(int *numn, int **firstn);
00139   void neigh_c2f(int *numn, int **firstn);
00140 
00141 public:
00142     
00143     MEAMFrame():
00144                 scrfcn(0),dscrfcn(0),fcpair(0),
00145                 rho(0),rho0(0),rho1(0),rho2(0),rho3(0),frhop(0),
00146                 gamma(0),dgamma1(0),dgamma2(0),dgamma3(0),arho2b(0),
00147                 arho1(0),arho2(0),arho3(0),arho3b(0),t_ave(0),
00148                 rtmp(0),fmap(0),rcut(0), maxneigh(0),
00149                 num_neigh_full(0),ind_neigh_full(0),ind_neigh_full_mem(0),
00150                 num_neigh_half(0),ind_neigh_half(0),ind_neigh_half_mem(0)
00151     {};
00152 
00153     virtual void potential ();
00154     virtual void NbrList_reconstruct(int iatom=-1);
00155     void NbrList_translate();
00156     
00157     int readMEAM();
00158     void read_files(char *, char *);
00159     
00160     void MEAM();
00161 
00162     virtual void Alloc();
00163     virtual void initvars();
00164     virtual void initparser();
00165     
00166     virtual int exec(char *nam);
00167 
00168     void compute(int, int);
00169     void settings(int, char **);
00170     void coeff(int, char **);
00171     double init_one(int, int);
00172     void init_style();
00173 
00174     void printpairpot();
00175     
00176 #ifdef _PARALLEL
00177     void Broadcast_MEAM_Param();
00178 #endif
00179 
00180 //  int pack_comm(int, int *, double *, int *);
00181 //  void unpack_comm(int, int, double *);
00182 //  int pack_reverse_comm(int, int, double *);
00183 //  void unpack_reverse_comm(int, int *, double *);
00184 //  int memory_usage();
00185 
00186 
00187 };
00188 
00189 #endif // _MEAM-LAMMPS_H
00190