Remove redundant computation (60adaa24) · Commits · 郑智淋 / lammps

src/KOKKOS/sna_kokkos_impl.h

+0 −22

Original line number	Diff line number	Diff line
		@@ -1006,11 +1006,9 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
		db_i[0] += -r0inv;
		db_r[1] += r0inv;

		ulist_r[0] = 1.0;
		dulist_r(0,0) = 0.0;
		dulist_r(0,1) = 0.0;
		dulist_r(0,2) = 0.0;
		ulist_i[0] = 0.0;
		dulist_i(0,0) = 0.0;
		dulist_i(0,1) = 0.0;
		dulist_i(0,2) = 0.0;
		@@ -1022,11 +1020,9 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
		[&] (const int& mb) {
		//for (int mb = 0; 2*mb <= j; mb++) {
		const int jju_index = jju+mb+mb*j;
		ulist_r[jju_index] = 0.0;
		dulist_r(jju_index,0) = 0.0;
		dulist_r(jju_index,1) = 0.0;
		dulist_r(jju_index,2) = 0.0;
		ulist_i[jju_index] = 0.0;
		dulist_i(jju_index,0) = 0.0;
		dulist_i(jju_index,1) = 0.0;
		dulist_i(jju_index,2) = 0.0;
		@@ -1035,13 +1031,6 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
		const int jju_index = jju+mb+mb*j+ma;
		const int jjup_index = jjup+mb*j+ma;
		rootpq = rootpqarray(j - ma,j - mb);
		ulist_r[jju_index] += rootpq *
		(a_r * ulist_r(jjup_index) +
		a_i * ulist_i(jjup_index));
		ulist_i[jju_index] += rootpq *
		(a_r * ulist_i(jjup_index) -
		a_i * ulist_r(jjup_index));

		for (int k = 0; k < 3; k++) {
		dulist_r(jju_index,k) +=
		rootpq * (da_r[k] * ulist_r[jjup_index] +
		@@ -1056,13 +1045,6 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
		}

		rootpq = rootpqarray(ma + 1,j - mb);
		ulist_r[jju_index+1] =
		-rootpq * (b_r * ulist_r[jjup_index] +
		b_i * ulist_i[jjup_index]);
		ulist_i[jju_index+1] =
		-rootpq * (b_r * ulist_i[jjup_index] -
		b_i * ulist_r[jjup_index]);

		for (int k = 0; k < 3; k++) {
		dulist_r(jju_index+1,k) =
		-rootpq * (db_r[k] * ulist_r[jjup_index] +
		@@ -1092,15 +1074,11 @@ void SNAKokkos<DeviceType>::compute_duarray(const typename Kokkos::TeamPolicy<De
		const int jju_index = jju+mb*(j+1)+ma;
		const int jjup_index = jjup-mb*(j+1)-ma;
		if (mapar == 1) {
		ulist_r[jjup_index] = ulist_r[jju_index];
		ulist_i[jjup_index] = -ulist_i[jju_index];
		for (int k = 0; k < 3; k++) {
		dulist_r(jjup_index,k) = dulist_r(jju_index,k);
		dulist_i(jjup_index,k) = -dulist_i(jju_index,k);
		}
		} else {
		ulist_r[jjup_index] = -ulist_r[jju_index];
		ulist_i[jjup_index] = ulist_i[jju_index];
		for (int k = 0; k < 3; k++) {
		dulist_r(jjup_index,k) = -dulist_r(jju_index,k);
		dulist_i(jjup_index,k) = dulist_i(jju_index,k);

src/SNAP/sna.cpp

+0 −22

Original line number	Diff line number	Diff line
		@@ -1038,11 +1038,9 @@ void SNA::compute_duarray(double x, double y, double z,
		db_i[0] += -r0inv;
		db_r[1] += r0inv;

		ulist_r[0] = 1.0;
		dulist_r[0][0] = 0.0;
		dulist_r[0][1] = 0.0;
		dulist_r[0][2] = 0.0;
		ulist_i[0] = 0.0;
		dulist_i[0][0] = 0.0;
		dulist_i[0][1] = 0.0;
		dulist_i[0][2] = 0.0;
		@@ -1051,24 +1049,15 @@ void SNA::compute_duarray(double x, double y, double z,
		int jju = idxu_block[j];
		int jjup = idxu_block[j-1];
		for (int mb = 0; 2*mb <= j; mb++) {
		ulist_r[jju] = 0.0;
		dulist_r[jju][0] = 0.0;
		dulist_r[jju][1] = 0.0;
		dulist_r[jju][2] = 0.0;
		ulist_i[jju] = 0.0;
		dulist_i[jju][0] = 0.0;
		dulist_i[jju][1] = 0.0;
		dulist_i[jju][2] = 0.0;

		for (int ma = 0; ma < j; ma++) {
		rootpq = rootpqarray[j - ma][j - mb];
		ulist_r[jju] += rootpq *
		(a_r * ulist_r[jjup] +
		a_i * ulist_i[jjup]);
		ulist_i[jju] += rootpq *
		(a_r * ulist_i[jjup] -
		a_i * ulist_r[jjup]);

		for (int k = 0; k < 3; k++) {
		dulist_r[jju][k] +=
		rootpq * (da_r[k] * ulist_r[jjup] +
		@@ -1083,13 +1072,6 @@ void SNA::compute_duarray(double x, double y, double z,
		}

		rootpq = rootpqarray[ma + 1][j - mb];
		ulist_r[jju+1] =
		-rootpq * (b_r * ulist_r[jjup] +
		b_i * ulist_i[jjup]);
		ulist_i[jju+1] =
		-rootpq * (b_r * ulist_i[jjup] -
		b_i * ulist_r[jjup]);

		for (int k = 0; k < 3; k++) {
		dulist_r[jju+1][k] =
		-rootpq * (db_r[k] * ulist_r[jjup] +
		@@ -1118,15 +1100,11 @@ void SNA::compute_duarray(double x, double y, double z,
		int mapar = mbpar;
		for (int ma = 0; ma <= j; ma++) {
		if (mapar == 1) {
		ulist_r[jjup] = ulist_r[jju];
		ulist_i[jjup] = -ulist_i[jju];
		for (int k = 0; k < 3; k++) {
		dulist_r[jjup][k] = dulist_r[jju][k];
		dulist_i[jjup][k] = -dulist_i[jju][k];
		}
		} else {
		ulist_r[jjup] = -ulist_r[jju];
		ulist_i[jjup] = ulist_i[jju];
		for (int k = 0; k < 3; k++) {
		dulist_r[jjup][k] = -dulist_r[jju][k];
		dulist_i[jjup][k] = dulist_i[jju][k];

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