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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8842 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-10-02 14:10:47 +00:00
parent 128f260cb5
commit a0909204ee
1 changed files with 13 additions and 13 deletions
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26
src/USER-MISC/pair_edip.cpp
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@ -340,13 +340,13 @@ void PairEDIP::compute(int eflag, int vflag)
f_ij[1] = forceMod2B * directorCos_ij_y; f_ij[1] = forceMod2B * directorCos_ij_y;
f_ij[2] = forceMod2B * directorCos_ij_z; f_ij[2] = forceMod2B * directorCos_ij_z;
f[j][0] += f_ij[0]; f[i][0] += f_ij[0];
f[j][1] += f_ij[1]; f[i][1] += f_ij[1];
f[j][2] += f_ij[2]; f[i][2] += f_ij[2];
f[i][0] -= f_ij[0]; f[j][0] -= f_ij[0];
f[i][1] -= f_ij[1]; f[j][1] -= f_ij[1];
f[i][2] -= f_ij[2]; f[j][2] -= f_ij[2];
// potential energy // potential energy
@ -455,7 +455,7 @@ void PairEDIP::compute(int eflag, int vflag)
// forces due to environment coordination f(Z) // forces due to environment coordination f(Z)
for (int idx = 0; idx < numForceCoordPairs; idx++) { for (int idx = 0; idx < numForceCoordPairs; idx++) {
double dr_ij[3], f_ij[3]; double dr_ij[3],f_ij[3];
preForceCoord_counter = idx * 5; preForceCoord_counter = idx * 5;
zeta_iDerivedInvR_ij=preForceCoord[preForceCoord_counter+0]; zeta_iDerivedInvR_ij=preForceCoord[preForceCoord_counter+0];
@ -470,13 +470,13 @@ void PairEDIP::compute(int eflag, int vflag)
f_ij[1] = forceModCoord_ij * dr_ij[1]; f_ij[1] = forceModCoord_ij * dr_ij[1];
f_ij[2] = forceModCoord_ij * dr_ij[2]; f_ij[2] = forceModCoord_ij * dr_ij[2];
f[j][0] -= f_ij[0]; f[i][0] -= f_ij[0];
f[j][1] -= f_ij[1]; f[i][1] -= f_ij[1];
f[j][2] -= f_ij[2]; f[i][2] -= f_ij[2];
f[i][0] += f_ij[0]; f[j][0] += f_ij[0];
f[i][1] += f_ij[1]; f[j][1] += f_ij[1];
f[i][2] += f_ij[2]; f[j][2] += f_ij[2];
// potential energy // potential energy