Merge pull request #323 from akohlmey/pppm-cg-triclinic (83da5d3b) · Commits · 郑智淋 / lammps

src/KSPACE/pppm_cg.cpp

+11 −9

Original line number	Diff line number	Diff line
		@@ -54,8 +54,6 @@ PPPMCG::PPPMCG(LAMMPS lmp, int narg, char *arg) : PPPM(lmp, narg, arg),
		if ((narg < 1) \|\| (narg > 2))
		error->all(FLERR,"Illegal kspace_style pppm/cg command");

		triclinic_support = 0;

		if (narg == 2) smallq = fabs(force->numeric(FLERR,arg[1]));
		else smallq = SMALLQ;

		@@ -91,6 +89,17 @@ void PPPMCG::compute(int eflag, int vflag)
		cg_peratom->setup();
		}

		// if atom count has changed, update qsum and qsqsum

		if (atom->natoms != natoms_original) {
		qsum_qsq();
		natoms_original = atom->natoms;
		}

		// return if there are no charges

		if (qsqsum == 0.0) return;

		// convert atoms from box to lamda coords

		if (triclinic == 0) boxlo = domain->boxlo;
		@@ -207,13 +216,6 @@ void PPPMCG::compute(int eflag, int vflag)

		if (evflag_atom) fieldforce_peratom();

		// update qsum and qsqsum, if atom count has changed and energy needed

		if ((eflag_global \|\| eflag_atom) && atom->natoms != natoms_original) {
		qsum_qsq();
		natoms_original = atom->natoms;
		}

		// sum global energy across procs and add in volume-dependent term

		const double qscale = qqrd2e * scale;