(b9f71905) · Commits · 郑智淋 / lammps

src/KSPACE/ewald_disp.cpp

+1474 −1453

Original line number	Diff line number	Diff line
		@@ -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 - qsumx[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];
		}
		}
		}

		/* ----------------------------------------------------------------------

+170 −165

Original line number	Diff line number	Diff line
		@@ -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.

		*/