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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8205 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-06-01 17:13:46 +00:00
parent 2c77342ed3
commit 9377bfd64b
4 changed files with 23 additions and 15 deletions
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7
src/USER-MISC/pair_edip.cpp
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@ -41,6 +41,13 @@ using namespace LAMMPS_NS;
#define MAXLINE 1024
#define DELTA 4
#define GRIDDENSITY 8000
#define GRIDSTART 0.1
// max number of interaction per atom for f(Z) environment potential
#define leadDimInteractionList 64
/* ---------------------------------------------------------------------- */
PairEDIP::PairEDIP(LAMMPS *lmp) : Pair(lmp)

7
src/USER-MISC/pair_edip.h
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@ -54,9 +54,6 @@ class PairEDIP : public Pair {
// grids
static const int GRIDDENSITY = 8000;
static const double GRIDSTART = 0.1;
double *cutoffFunction;
double *cutoffFunctionDerived;
double *pow2B;
@ -98,10 +95,6 @@ class PairEDIP : public Pair {
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);

10
src/USER-MISC/pair_tersoff_table.cpp
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@ -40,6 +40,16 @@ using namespace LAMMPS_NS;
#define MAXLINE 1024
#define DELTA 4
#define GRIDSTART 0.1
#define GRIDDENSITY_FCUTOFF 5000
#define GRIDDENSITY_EXP 12000
#define GRIDDENSITY_GTETA 12000
#define GRIDDENSITY_BIJ 7500
// max number of interaction per atom for environment potential
#define leadingDimensionInteractionList 64
/* ---------------------------------------------------------------------- */
PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp)

14
src/USER-MISC/pair_tersoff_table.h
View File

@ -70,22 +70,20 @@ class PairTersoffTable : public Pair {
void read_file(char *);
void setup();
// max number of interaction per atom for environment potential
static const int leadingDimensionInteractionList = 64;
// pre-loop coordination functions
double **preGtetaFunction, **preGtetaFunctionDerived;
double *preCutoffFunction, *preCutoffFunctionDerived;
void allocatePreLoops(void);
void deallocatePreLoops(void);
// grids
static const double GRIDSTART = 0.1;
static const int GRIDDENSITY_FCUTOFF = 5000;
static const int GRIDDENSITY_EXP = 12000;
static const int GRIDDENSITY_GTETA = 12000;
static const int GRIDDENSITY_BIJ = 7500;
double minArgumentExponential;
double *exponential, ***cutoffFunction, ***cutoffFunctionDerived;
double **gtetaFunction, **gtetaFunctionDerived, **betaZetaPower, **betaZetaPowerDerived;
double **gtetaFunction, **gtetaFunctionDerived;
double **betaZetaPower, **betaZetaPowerDerived;
void allocateGrids(void);
void deallocateGrids(void);
};