bugfix for fix qeq/reax to make it usable without pair reax/c (0c4e76ce) · Commits · 郑智淋 / lammps

src/USER-REAXC/fix_qeq_reax.cpp

+7 −14

Original line number	Diff line number	Diff line
		@@ -126,7 +126,6 @@ FixQEqReax::FixQEqReax(LAMMPS lmp, int narg, char *arg) :
		reaxc = NULL;
		reaxc = (PairReaxC *) force->pair_match("reax/c",0);

		if (reaxc) {
		s_hist = t_hist = NULL;
		grow_arrays(atom->nmax);
		atom->add_callback(0);
		@@ -134,7 +133,6 @@ FixQEqReax::FixQEqReax(LAMMPS lmp, int narg, char *arg) :
		for (int j = 0; j < nprev; ++j)
		s_hist[i][j] = t_hist[i][j] = 0;
		}
		}

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

		@@ -557,17 +555,11 @@ void FixQEqReax::init_matvec()
		b_s[i] = -chi[ atom->type[i] ];
		b_t[i] = -1.0;

		/* linear extrapolation for s & t from previous solutions */
		//s[i] = 2 * s_hist[i][0] - s_hist[i][1];
		//t[i] = 2 * t_hist[i][0] - t_hist[i][1];

		/* quadratic extrapolation for s & t from previous solutions */
		//s[i] = s_hist[i][2] + 3 * ( s_hist[i][0] - s_hist[i][1] );
		t[i] = t_hist[i][2] + 3 * ( t_hist[i][0] - t_hist[i][1]);

		/* cubic extrapolation for s & t from previous solutions */
		s[i] = 4(s_hist[i][0]+s_hist[i][2])-(6s_hist[i][1]+s_hist[i][3]);
		//t[i] = 4(t_hist[i][0]+t_hist[i][2])-(6t_hist[i][1]+t_hist[i][3]);
		}
		}

		@@ -615,6 +607,7 @@ void FixQEqReax::compute_H()

		for (jj = 0; jj < jnum; jj++) {
		j = jlist[jj];
		j &= NEIGHMASK;

		dx = x[j][0] - x[i][0];
		dy = x[j][1] - x[i][1];