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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11364 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-01-29 00:35:51 +00:00
parent 64138f3433
commit b9f7190578
2 changed files with 1644 additions and 1618 deletions
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21
src/KSPACE/ewald_disp.cpp
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@ -1345,6 +1345,11 @@ void EwaldDisp::compute_slabcorr()
double dipole = 0.0;
for (int i = 0; i < nlocal; i++) dipole += q[i]*x[i][2];
if (function[3] && atom->mu) {
double **mu = atom->mu;
for (int i = 0; i < nlocal; i++) dipole += mu[i][2];
}
// sum local contributions to get global dipole moment
double dipole_all;
@ -1355,6 +1360,11 @@ void EwaldDisp::compute_slabcorr()
double dipole_r2 = 0.0;
if (eflag_atom || fabs(qsum) > SMALL) {
if (function[3] && atom->mu)
error->all(FLERR,"Cannot (yet) use kspace slab correction with "
"long-range dipoles and non-neutral systems or per-atom energy");
for (int i = 0; i < nlocal; i++)
dipole_r2 += q[i]*x[i][2]*x[i][2];
@ -1388,6 +1398,17 @@ void EwaldDisp::compute_slabcorr()
double **f = atom->f;
for (int i = 0; i < nlocal; i++) f[i][2] += ffact * q[i]*(dipole_all - qsum*x[i][2]);
// add on torque corrections
if (function[3] && atom->mu && atom->torque) {
double **mu = atom->mu;
double **torque = atom->torque;
for (int i = 0; i < nlocal; i++) {
torque[i][0] += ffact * dipole_all * mu[i][1];
torque[i][1] += -ffact * dipole_all * mu[i][0];
}
}
}
/* ----------------------------------------------------------------------

5
src/KSPACE/ewald_disp.h
View File

@ -162,4 +162,9 @@ U: KSpace accuracy too large to estimate G vector
Reduce the accuracy request or specify gwald explicitly
via the kspace_modify command.
E: Cannot (yet) use kspace slab correction with long-range dipoles
and non-neutral systems or per-atom energy
This feature is not yet supported.
*/