Port changes to Kokkos package (641f9241) · Commits · 郑智淋 / lammps

src/KOKKOS/compute_orientorder_atom_kokkos.cpp

+21 −17

Original line number	Diff line number	Diff line
		@@ -462,27 +462,31 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop1(int ncount, int ii, in
		for (int il = 0; il < nqlist; il++) {
		const int l = d_qlist[il];

		// calculate spherical harmonics
		// Ylm, -l <= m <= l
		// sign convention: sign(Yll(0,0)) = (-1)^l

		//d_qnm(ii,il,l).re += polar_prefactor(l, 0, costheta);
		const double polar_pf = polar_prefactor(l, 0, costheta);
		Kokkos::atomic_add(&(d_qnm(ii,il,l).re), polar_pf);
		SNAcomplex expphim = {expphi.re,expphi.im};
		for(int m = 1; m <= +l; m++) {
		const double prefactor = polar_prefactor(l, m, costheta);
		SNAcomplex c = {prefactor * expphim.re, prefactor * expphim.im};
		//d_qnm(ii,il,m+l).re += c.re;
		//d_qnm(ii,il,m+l).im += c.im;
		Kokkos::atomic_add(&(d_qnm(ii,il,m+l).re), c.re);
		Kokkos::atomic_add(&(d_qnm(ii,il,m+l).im), c.im);
		SNAcomplex ylm = {prefactor * expphim.re, prefactor * expphim.im};
		//d_qnm(ii,il,m+l).re += ylm.re;
		//d_qnm(ii,il,m+l).im += ylm.im;
		Kokkos::atomic_add(&(d_qnm(ii,il,m+l).re), ylm.re);
		Kokkos::atomic_add(&(d_qnm(ii,il,m+l).im), ylm.im);
		if(m & 1) {
		//d_qnm(ii,il,-m+l).re -= c.re;
		//d_qnm(ii,il,-m+l).im += c.im;
		Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).re), -c.re);
		Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).im), c.im);
		//d_qnm(ii,il,-m+l).re -= ylm.re;
		//d_qnm(ii,il,-m+l).im += ylm.im;
		Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).re), -ylm.re);
		Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).im), ylm.im);
		} else {
		//d_qnm(ii,il,-m+l).re += c.re;
		//d_qnm(ii,il,-m+l).im -= c.im;
		Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).re), c.re);
		Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).im), -c.im);
		//d_qnm(ii,il,-m+l).re += ylm.re;
		//d_qnm(ii,il,-m+l).im -= ylm.im;
		Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).re), ylm.re);
		Kokkos::atomic_add(&(d_qnm(ii,il,-m+l).im), -ylm.im);
		}
		SNAcomplex tmp;
		tmp.re = expphim.reexpphi.re - expphim.imexpphi.im;
		@@ -565,7 +569,6 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop2(int ncount, int ii) co
		idxcg_count++;
		}
		}
		// Whats = [w/(q/np.sqrt(np.pi * 4 / (2 * l + 1)))**3 if abs(q) > 1.0e-6 else 0.0 for l,q,w in zip(range(1,max_l+1),Qs,Ws)]
		if (d_qnarray(i,il) < QEPSILON)
		d_qnarray(i,jj++) = 0.0;
		else {
		@@ -576,7 +579,7 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop2(int ncount, int ii) co
		}
		}

		// Calculate components of Q_l, for l=qlcomp
		// Calculate components of Q_l/\|Q_l\|, for l=qlcomp

		if (qlcompflag) {
		const int il = iqlcomp;
		@@ -623,6 +626,7 @@ double ComputeOrientOrderAtomKokkos<DeviceType>::polar_prefactor(int l, int m, d

		/* ----------------------------------------------------------------------
		associated legendre polynomial
		sign convention: P(l,l) = (2l-1)!!(-sqrt(1-x^2))^l
		------------------------------------------------------------------------- */

		template<class DeviceType>
		@@ -634,9 +638,9 @@ double ComputeOrientOrderAtomKokkos<DeviceType>::associated_legendre(int l, int
		double p(1.0), pm1(0.0), pm2(0.0);

		if (m != 0) {
		const double sqx = sqrt(1.0-x*x);
		const double msqx = -sqrt(1.0-x*x);
		for (int i=1; i < m+1; ++i)
		p = static_cast<double>(2i-1) * sqx;
		p = static_cast<double>(2i-1) * msqx;
		}

		for (int i=m+1; i < l+1; ++i) {

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