Move compute_bi outside of j-loop (2047ae76) · Commits · 郑智淋 / lammps

src/SNAP/pair_snap.cpp

+12 −6

Original line number	Diff line number	Diff line
		@@ -238,6 +238,10 @@ void PairSNAP::compute_regular(int eflag, int vflag)

		snaptr->compute_ui(ninside);
		snaptr->compute_zi();
		if (quadraticflag) {
		snaptr->compute_bi();
		snaptr->copy_bi2bvec();
		}

		// for neighbors of I within cutoff:
		// compute dUi/drj and dBi/drj
		@@ -269,8 +273,6 @@ void PairSNAP::compute_regular(int eflag, int vflag)
		// quadratic contributions

		if (quadraticflag) {
		snaptr->compute_bi();
		snaptr->copy_bi2bvec();
		int k = ncoeff+1;
		for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
		double bveci = snaptr->bvec[icoeff];
		@@ -594,6 +596,10 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
		sna[tid]->compute_zi();
		}
		}
		if (quadraticflag) {
		sna[tid]->compute_bi();
		sna[tid]->copy_bi2bvec();
		}

		// for neighbors of I within cutoff:
		// compute dUi/drj and dBi/drj
		@@ -628,8 +634,6 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
		// quadratic contributions

		if (quadraticflag) {
		sna[tid]->compute_bi();
		sna[tid]->copy_bi2bvec();
		int k = ncoeff+1;
		for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
		double bveci = sna[tid]->bvec[icoeff];
		@@ -679,8 +683,10 @@ void PairSNAP::compute_optimized(int eflag, int vflag)
		if (eflag&&pairs[iijj][1] == 0) {
		evdwl = coeffi[0];

		if (!quadraticflag) {
		sna[tid]->compute_bi();
		sna[tid]->copy_bi2bvec();
		}

		// E = beta.B + 0.5*B^t.alpha.B
		// coeff[k] = beta[k-1] or