remove jalloy (a02f8f8e) · Commits · 郑智淋 / lammps

src/KOKKOS/sna_kokkos_impl.h

+5 −8

Original line number	Diff line number	Diff line
		@@ -552,10 +552,7 @@ void SNAKokkos<DeviceType>::compute_bi(const int& iatom_mod, const int& jjb, con
		int idouble = 0;
		for (int elem1 = 0; elem1 < nelements; elem1++) {
		for (int elem2 = 0; elem2 < nelements; elem2++) {
		const int jalloy = idouble;

		for (int elem3 = 0; elem3 < nelements; elem3++) {
		const int jjballoy = itriple;

		double sumzu = 0.0;
		double sumzu_temp = 0.0;
		@@ -566,7 +563,7 @@ void SNAKokkos<DeviceType>::compute_bi(const int& iatom_mod, const int& jjb, con
		const int jjz_index = jjz+mb*(j+1)+ma;
		if (2*mb == j) return; // I think we can remove this?
		const auto utot = ulisttot_pack(iatom_mod, jju_index, elem3, iatom_div);
		const auto zloc = zlist_pack(iatom_mod, jjz_index, jalloy, iatom_div);
		const auto zloc = zlist_pack(iatom_mod, jjz_index, idouble, iatom_div);
		sumzu_temp += utot.re * zloc.re + utot.im * zloc.im;
		}
		}
		@@ -582,7 +579,7 @@ void SNAKokkos<DeviceType>::compute_bi(const int& iatom_mod, const int& jjb, con
		const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma;

		const auto utot = ulisttot_pack(iatom_mod, jju_index, elem3, iatom_div);
		const auto zloc = zlist_pack(iatom_mod, jjz_index, jalloy, iatom_div);
		const auto zloc = zlist_pack(iatom_mod, jjz_index, idouble, iatom_div);
		sumzu_temp += utot.re * zloc.re + utot.im * zloc.im;

		}
		@@ -593,7 +590,7 @@ void SNAKokkos<DeviceType>::compute_bi(const int& iatom_mod, const int& jjb, con
		const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma;

		const auto utot = ulisttot_pack(iatom_mod, jju_index, elem3, iatom_div);
		const auto zloc = zlist_pack(iatom_mod, jjz_index, jalloy, iatom_div);
		const auto zloc = zlist_pack(iatom_mod, jjz_index, idouble, iatom_div);
		sumzu += 0.5 * (utot.re * zloc.re + utot.im * zloc.im);
		} // end if jeven

		@@ -607,7 +604,7 @@ void SNAKokkos<DeviceType>::compute_bi(const int& iatom_mod, const int& jjb, con
		sumzu -= bzero[j];
		}
		}
		blist_pack(iatom_mod, jjb, jjballoy, iatom_div) = sumzu;
		blist_pack(iatom_mod, jjb, itriple, iatom_div) = sumzu;
		//} // end loop over j
		//} // end loop over j1, j2
		itriple++;
		@@ -1146,7 +1143,7 @@ void SNAKokkos<DeviceType>::compute_bi_cpu(const typename Kokkos::TeamPolicy<Dev
		}
		}

		blist(jjb, jjballoy, iatom) = sumzu;
		blist(jjb, itriple, iatom) = sumzu;
		});
		});
		//} // end loop over j

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