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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11732 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-04-07 21:10:33 +00:00
parent 40b3404723
commit eabcf5cd7d
2 changed files with 6 additions and 5 deletions
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7
src/USER-MISC/pair_tersoff_table.cpp
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@ -63,6 +63,10 @@ PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp)
nparams = maxparam = 0; nparams = maxparam = 0;
params = NULL; params = NULL;
elem2param = NULL; elem2param = NULL;
allocated = 0;
preGtetaFunction = preGtetaFunctionDerived = NULL;
preCutoffFunction = preCutoffFunctionDerived = NULL;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -99,7 +103,6 @@ void PairTersoffTable::compute(int eflag, int vflag)
int interpolIDX; int interpolIDX;
double r_ik_x, r_ik_y, r_ik_z;
double directorCos_ij_x, directorCos_ij_y, directorCos_ij_z, directorCos_ik_x, directorCos_ik_y, directorCos_ik_z; double directorCos_ij_x, directorCos_ij_y, directorCos_ij_z, directorCos_ik_x, directorCos_ik_y, directorCos_ik_z;
double invR_ij, invR_ik, cosTeta; double invR_ij, invR_ik, cosTeta;
double repulsivePotential, attractivePotential; double repulsivePotential, attractivePotential;
@ -543,8 +546,6 @@ void PairTersoffTable::allocatePreLoops(void)
void PairTersoffTable::deallocateGrids() void PairTersoffTable::deallocateGrids()
{ {
int i,j;
memory->destroy(exponential); memory->destroy(exponential);
memory->destroy(gtetaFunction); memory->destroy(gtetaFunction);
memory->destroy(gtetaFunctionDerived); memory->destroy(gtetaFunctionDerived);

4
src/USER-MISC/pair_tersoff_table.h
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@ -74,8 +74,8 @@ class PairTersoffTable : public Pair {
double **preGtetaFunction, **preGtetaFunctionDerived; double **preGtetaFunction, **preGtetaFunctionDerived;
double *preCutoffFunction, *preCutoffFunctionDerived; double *preCutoffFunction, *preCutoffFunctionDerived;
void allocatePreLoops(void); virtual void allocatePreLoops(void);
void deallocatePreLoops(void); virtual void deallocatePreLoops(void);
// grids // grids