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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11789 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-04-15 15:24:27 +00:00
parent 3e291aca3d
commit 1fac1d41fa
100 changed files with 161 additions and 583 deletions
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10
src/USER-MISC/pair_tersoff_table.cpp
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@ -238,7 +238,7 @@ void PairTersoffTable::compute(int eflag, int vflag)
} // loop on J
// loop over neighbours of atom i
// loop over neighbors of atom i
for (int neighbor_j = 0; neighbor_j < jnum; neighbor_j++) {
double dr_ij[3], r_ij, f_ij[3];
@ -289,7 +289,7 @@ void PairTersoffTable::compute(int eflag, int vflag)
zeta = 0.0;
// first loop over neighbours of atom i except j - part 1/2
// first loop over neighbors of atom i except j - part 1/2
for (int neighbor_k = 0; neighbor_k < neighbor_j; neighbor_k++) {
double dr_ik[3], r_ik;
@ -318,7 +318,7 @@ void PairTersoffTable::compute(int eflag, int vflag)
}
// first loop over neighbours of atom i except j - part 2/2
// first loop over neighbors of atom i except j - part 2/2
for (int neighbor_k = neighbor_j+1; neighbor_k < jnum; neighbor_k++) {
double dr_ik[3], r_ik;
@ -384,7 +384,7 @@ void PairTersoffTable::compute(int eflag, int vflag)
factor_force_tot= 0.5*cutoffFunctionIJ*attractivePotential*betaZetaPowerDerivedIJK;
// second loop over neighbours of atom i except j, forces and virial only - part 1/2
// second loop over neighbors of atom i except j, forces and virial only - part 1/2
for (int neighbor_k = 0; neighbor_k < neighbor_j; neighbor_k++) {
double dr_ik[3], r_ik, f_ik[3];
@ -449,7 +449,7 @@ void PairTersoffTable::compute(int eflag, int vflag)
if (evflag) ev_tally3(i,j,k,evdwl,0.0,f_ij,f_ik,dr_ij,dr_ik);
}
// second loop over neighbours of atom i except j, forces and virial only - part 2/2
// second loop over neighbors of atom i except j, forces and virial only - part 2/2
for (int neighbor_k = neighbor_j+1; neighbor_k < jnum; neighbor_k++) {
double dr_ik[3], r_ik, f_ik[3];