Fix compile issue (29075c82) · Commits · 郑智淋 / lammps

src/KOKKOS/compute_orientorder_atom_kokkos.h

+0 −15

Original line number	Diff line number	Diff line
		@@ -27,21 +27,6 @@ ComputeStyle(orientorder/atom/kk/host,ComputeOrientOrderAtomKokkos<LMPHostType>)

		namespace LAMMPS_NS {

		typedef double SNAreal;

		struct alignas(2*sizeof(SNAreal)) SNAcomplex{
		SNAreal re, im;

		KOKKOS_INLINE_FUNCTION
		SNAcomplex() : re(0),im(0)
		{}

		KOKKOS_INLINE_FUNCTION
		SNAcomplex(SNAreal real_in, SNAreal imag_in)
		:re(real_in),im(imag_in)
		{}
		};

		struct TagComputeOrientOrderAtomNeigh{};
		struct TagComputeOrientOrderAtomSelect3{};
		struct TagComputeOrientOrderAtomBOOP1{};

+18 −0

Original line number	Diff line number	Diff line
		@@ -1023,6 +1023,24 @@ struct params_lj_coul {
		F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
		};

		// Pair SNAP

		typedef double SNAreal;

		//typedef struct { SNAreal re, im; } SNAcomplex;
		struct alignas(2*sizeof(SNAreal)) SNAcomplex{
		SNAreal re, im;

		KOKKOS_INLINE_FUNCTION
		SNAcomplex() : re(0),im(0)
		{}

		KOKKOS_INLINE_FUNCTION
		SNAcomplex(SNAreal real_in, SNAreal imag_in)
		:re(real_in),im(imag_in)
		{}
		};

		#if defined(KOKKOS_ENABLE_CXX11)
		#undef ISFINITE
		#define ISFINITE(x) std::isfinite(x)

+0 −24

Original line number	Diff line number	Diff line
		@@ -25,30 +25,6 @@

		namespace LAMMPS_NS {

		typedef double SNAreal;

		//typedef struct { SNAreal re, im; } SNAcomplex;
		struct alignas(2*sizeof(SNAreal)) SNAcomplex{
		SNAreal re, im;

		KOKKOS_INLINE_FUNCTION
		SNAcomplex() : re(0),im(0)
		{}

		KOKKOS_INLINE_FUNCTION
		SNAcomplex(SNAreal real_in, SNAreal imag_in)
		:re(real_in),im(imag_in)
		{}
		};

		//struct SNAKK_ZINDICES {
		// int j1, j2, j, ma1min, ma2max, mb1min, mb2max, na, nb, jju;
		//};
		//
		//struct SNAKK_BINDICES {
		// int j1, j2, j;
		//};

		template<class DeviceType>
		class SNAKokkos {