Fixed small non chemsnap multielement bug (09c2dec7) · Commits · 郑智淋 / lammps

src/SNAP/pair_snap.cpp

+18 −5

Original line number	Diff line number	Diff line
		@@ -162,7 +162,10 @@ void PairSNAP::compute(int eflag, int vflag)

		// compute Ui, Yi for atom I

		if (alloyflag)
		snaptr->compute_ui(ninside, ielem);
		else
		snaptr->compute_ui(ninside, 0);

		// for neighbors of I within cutoff:
		// compute Fij = dEi/dRj = -dEi/dRi
		@@ -175,8 +178,12 @@ void PairSNAP::compute(int eflag, int vflag)

		for (int jj = 0; jj < ninside; jj++) {
		int j = snaptr->inside[jj];
		if(alloyflag)
		snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj],
		snaptr->rcutij[jj],jj, snaptr->element[jj]);
		else
		snaptr->compute_duidrj(snaptr->rij[jj], snaptr->wj[jj],
		snaptr->rcutij[jj],jj, 0);

		snaptr->compute_deidrj(fij);

		@@ -329,9 +336,15 @@ void PairSNAP::compute_bispectrum()
		}
		}

		if (alloyflag)
		snaptr->compute_ui(ninside, ielem);
		else
		snaptr->compute_ui(ninside, 0);
		snaptr->compute_zi();
		if (alloyflag)
		snaptr->compute_bi(ielem);
		else
		snaptr->compute_bi(0);

		for (int icoeff = 0; icoeff < ncoeff; icoeff++){
		bispectrum[ii][icoeff] = snaptr->blist[icoeff];

+9 −2

Original line number	Diff line number	Diff line
		@@ -120,7 +120,11 @@ SNA::SNA(LAMMPS* lmp, double rfac0_in, int twojmax_in,
		bnorm_flag = alloy_flag_in;
		alloy_flag = alloy_flag_in;
		wselfall_flag = wselfall_flag_in;

		if (alloy_flag)
		nelements = nelements_in;
		else
		nelements = 1;

		twojmax = twojmax_in;

		@@ -347,7 +351,10 @@ void SNA::compute_ui(int jnum, int ielem)
		z0 = r / tan(theta0);

		compute_uarray(x, y, z, z0, r, j);
		if (alloy_flag)
		add_uarraytot(r, wj[j], rcutij[j], j, element[j]);
		else
		add_uarraytot(r, wj[j], rcutij[j], j, 0);
		}

		}