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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7805 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-02-16 16:15:09 +00:00
parent f55b74a85f
commit 80b044e875
2 changed files with 14 additions and 0 deletions
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7
src/KSPACE/ewald.cpp
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@ -855,6 +855,13 @@ void Ewald::slabcorr()
const double qscale = force->qqrd2e * scale; const double qscale = force->qqrd2e * scale;
if (eflag_global) energy += qscale * e_slabcorr; if (eflag_global) energy += qscale * e_slabcorr;
// per-atom energy
if (eflag_atom) {
double efact = 2.0*MY_PI*dipole_all/volume;
for (int i = 0; i < nlocal; i++) eatom[i] += qscale * q[i]*x[i][2]*efact;
}
// add on force corrections // add on force corrections

7
src/KSPACE/pppm.cpp
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@ -2445,6 +2445,13 @@ void PPPM::slabcorr()
if (eflag_global) energy += qscale * e_slabcorr; if (eflag_global) energy += qscale * e_slabcorr;
// per-atom energy
if (eflag_atom) {
double efact = 2.0*MY_PI*dipole_all/volume;
for (int i = 0; i < nlocal; i++) eatom[i] += qscale * q[i]*x[i][2]*efact;
}
// add on force corrections // add on force corrections
double ffact = -4.0*MY_PI*dipole_all/volume; double ffact = -4.0*MY_PI*dipole_all/volume;