support for par-atom centroid virial in pair hybrid (a7822451) · Commits · 郑智淋 / lammps

src/pair_hybrid.cpp

+24 −0

Original line number	Diff line number	Diff line
		@@ -40,6 +40,10 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),

		outerflag = 0;
		respaflag = 0;

		// assume pair hybrid always supports centroid atomic stress,
		// so that cflag_atom gets set when needed
		cntratmstressflag = 2;
		}

		/* ---------------------------------------------------------------------- */
		@@ -159,6 +163,24 @@ void PairHybrid::compute(int eflag, int vflag)
		for (j = 0; j < 6; j++)
		vatom[i][j] += vatom_substyle[i][j];
		}
		if (cvflag_atom) {
		n = atom->nlocal;
		if (force->newton_pair) n += atom->nghost;
		if (styles[m]->cntratmstressflag & 2) {
		double **cvatom_substyle = styles[m]->cvatom;
		for (i = 0; i < n; i++)
		for (j = 0; j < 9; j++)
		cvatom[i][j] += cvatom_substyle[i][j];
		} else {
		double **vatom_substyle = styles[m]->vatom;
		for (i = 0; i < n; i++)
		for (j = 0; j < 6; j++)
		cvatom[i][j] += vatom_substyle[i][j];
		for (j = 6; j < 9; j++)
		cvatom[i][j] += vatom_substyle[i][j-3];
		}
		}

		}

		delete [] saved_special;
		@@ -362,6 +384,7 @@ void PairHybrid::flags()
		if (styles[m]->dispersionflag) dispersionflag = 1;
		if (styles[m]->tip4pflag) tip4pflag = 1;
		if (styles[m]->compute_flag) compute_flag = 1;
		cntratmstressflag \|= styles[m]->cntratmstressflag;
		}
		init_svector();
		}
		@@ -1015,6 +1038,7 @@ double PairHybrid::memory_usage()
		{
		double bytes = maxeatom * sizeof(double);
		bytes += maxvatom6 sizeof(double);
		bytes += maxcvatom9 sizeof(double);
		for (int m = 0; m < nstyles; m++) bytes += styles[m]->memory_usage();
		return bytes;
		}