From d4dce9230fc5156de19c868a3a8a7caf83b7ceee Mon Sep 17 00:00:00 2001 From: Xiaojie Wu Date: Tue, 3 Dec 2024 19:43:05 -0800 Subject: [PATCH] Minor optimization in Rys integrals (#262) * some minor optimization * ruff * ruff * merge master * bugfix * remove temp changes * remove comments --- gpu4pyscf/df/hessian/rhf.py | 3 +- gpu4pyscf/df/int3c2e.py | 15 +- gpu4pyscf/df/tests/test_df_hessian.py | 1 + gpu4pyscf/gto/tests/test_int1e_grids.py | 4 +- gpu4pyscf/lib/gint/cint2e.cuh | 9 +- gpu4pyscf/lib/gint/constant.cu | 20 +- gpu4pyscf/lib/gint/g2e.c | 4 +- gpu4pyscf/lib/gint/g2e.cu | 773 +- gpu4pyscf/lib/gint/g3c1e.cu | 48 +- gpu4pyscf/lib/gint/g3c2e.cu | 439 +- gpu4pyscf/lib/gint/g3c2e_ip1.cu | 270 +- gpu4pyscf/lib/gint/g3c2e_ip1ip2.cu | 283 +- gpu4pyscf/lib/gint/g3c2e_ip2.cu | 277 +- gpu4pyscf/lib/gint/g3c2e_ipip1.cu | 293 +- gpu4pyscf/lib/gint/g3c2e_ipip2.cu | 287 +- gpu4pyscf/lib/gint/g3c2e_ipvip1.cu | 286 +- gpu4pyscf/lib/gint/gint.h | 5 +- gpu4pyscf/lib/gint/gout2e.cuh | 51 +- gpu4pyscf/lib/gint/gout3c2e.cu | 581 +- gpu4pyscf/lib/gint/nr_fill_ao_int3c1e.cu | 19 +- gpu4pyscf/lib/gint/nr_fill_ao_int3c2e.cu | 14 +- gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1.cu | 14 +- .../lib/gint/nr_fill_ao_int3c2e_ip1ip2.cu | 16 +- gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip2.cu | 14 +- .../lib/gint/nr_fill_ao_int3c2e_ipip1.cu | 19 +- .../lib/gint/nr_fill_ao_int3c2e_ipip2.cu | 16 +- .../lib/gint/nr_fill_ao_int3c2e_ipvip1.cu | 16 +- gpu4pyscf/lib/gint/nr_fill_ao_ints.cu | 36 +- gpu4pyscf/lib/gint/roots_for_x0.cuh | 413 - gpu4pyscf/lib/gint/rys_roots.cu | 4045 +- gpu4pyscf/lib/gint/rys_xw.cuh | 78685 ---------------- gpu4pyscf/lib/gvhf-rys/rys_roots.cuh | 5 - gpu4pyscf/lib/gvhf/constant.cu | 22 +- gpu4pyscf/lib/gvhf/constant.cuh | 6 +- gpu4pyscf/lib/gvhf/contract_jk.cu | 57 +- gpu4pyscf/lib/gvhf/g3c2e.cuh | 32 +- gpu4pyscf/lib/gvhf/g3c2e_ip1.cu | 65 +- gpu4pyscf/lib/gvhf/g3c2e_ip2.cu | 65 +- gpu4pyscf/lib/gvhf/g3c2e_pass1.cu | 26 +- gpu4pyscf/lib/gvhf/g3c2e_pass2.cu | 25 +- gpu4pyscf/lib/gvhf/nr_jk_driver.cu | 4 +- .../lib/gvhf/nr_jk_driver_int3c2e_ip1.cu | 8 - .../lib/gvhf/nr_jk_driver_int3c2e_ip2.cu | 8 - .../lib/gvhf/nr_jk_driver_int3c2e_pass1.cu | 27 +- .../lib/gvhf/nr_jk_driver_int3c2e_pass2.cu | 26 +- gpu4pyscf/lib/gvhf/nr_jk_driver_ip1.cu | 4 +- 46 files changed, 2450 insertions(+), 84886 deletions(-) delete mode 100644 gpu4pyscf/lib/gint/roots_for_x0.cuh delete mode 100644 gpu4pyscf/lib/gint/rys_xw.cuh diff --git a/gpu4pyscf/df/hessian/rhf.py b/gpu4pyscf/df/hessian/rhf.py index dac0fb6e..c202402a 100644 --- a/gpu4pyscf/df/hessian/rhf.py +++ b/gpu4pyscf/df/hessian/rhf.py @@ -114,6 +114,7 @@ def _partial_hess_ejk(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, # int3c contributions wj, wk_P__ = int3c2e.get_int3c2e_jk(mol, auxmol, dm0_tag, omega=omega) + t1 = log.timer_debug1('intermediate variables with int3c2e', *t1) rhoj0_P = solve_j2c(wj) rhok0_P__ = solve_j2c(wk_P__) wj = wk_P__ = None @@ -242,7 +243,7 @@ def _partial_hess_ejk(hessobj, mo_energy=None, mo_coeff=None, mo_occ=None, hk_aux_diag = .5*hk hj = hk = None t1 = log.timer_debug1('intermediate variables with int3c2e_ipip2', *t1) - + # int2c contributions if hessobj.auxbasis_response > 1: if omega and omega > 1e-10: diff --git a/gpu4pyscf/df/int3c2e.py b/gpu4pyscf/df/int3c2e.py index 64f30359..9ed010dc 100644 --- a/gpu4pyscf/df/int3c2e.py +++ b/gpu4pyscf/df/int3c2e.py @@ -495,7 +495,6 @@ def loop_int3c2e_general(intopt, ip_type='', omega=None, stream=None): opt = make_cintopt(pmol._atm, pmol._bas, pmol._env, intor) nbins = 1 - for aux_id, log_q_kl in enumerate(intopt.aux_log_qs): cp_kl_id = aux_id + len(intopt.log_qs) lk = intopt.aux_angular[aux_id] @@ -518,7 +517,6 @@ def loop_int3c2e_general(intopt, ip_type='', omega=None, stream=None): ao_offsets = np.array([i0,j0,nao+1+k0,nao], dtype=np.int32) strides = np.array([1, ni, ni*nj, ni*nj*nk], dtype=np.int32) - # Use GPU kernels for low-angular momentum if (li + lj + lk + order)//2 + 1 < NROOT_ON_GPU: int3c_blk = cupy.zeros([comp, nk, nj, ni], order='C', dtype=np.float64) @@ -545,13 +543,11 @@ def loop_int3c2e_general(intopt, ip_type='', omega=None, stream=None): shls_slice = np.array([ishl0, ishl1, jshl0, jshl1, kshl0, kshl1], dtype=np.int64) int3c_cpu = getints(intor, pmol._atm, pmol._bas, pmol._env, shls_slice, cintopt=opt).transpose([0,3,2,1]) int3c_blk = cupy.asarray(int3c_cpu) - if not intopt.auxmol.cart: int3c_blk = cart2sph(int3c_blk, axis=1, ang=lk) if not intopt.mol.cart: int3c_blk = cart2sph(int3c_blk, axis=2, ang=lj) int3c_blk = cart2sph(int3c_blk, axis=3, ang=li) - i0, i1 = ao_loc[cpi], ao_loc[cpi+1] j0, j1 = ao_loc[cpj], ao_loc[cpj+1] k0, k1 = aux_ao_loc[aux_id], aux_ao_loc[aux_id+1] @@ -657,10 +653,12 @@ def get_aux2atom(intopt, auxslices): aux2atom[p0:p1,ia] = 1.0 return intopt.sort_orbitals(aux2atom, aux_axis=[0]) -def get_j_int3c2e_pass1(intopt, dm0, sort_j=True): +def get_j_int3c2e_pass1(intopt, dm0, sort_j=True, stream=None): ''' get rhoj pass1 for int3c2e ''' + if stream is None: stream = cupy.cuda.get_current_stream() + n_dm = 1 naux = intopt._sorted_auxmol.nao @@ -681,7 +679,9 @@ def get_j_int3c2e_pass1(intopt, dm0, sort_j=True): norb = dm_cart.shape[0] rhoj = cupy.zeros([naux]) + err = libgvhf.GINTbuild_j_int3c2e_pass1( + ctypes.cast(stream.ptr, ctypes.c_void_p), intopt.bpcache, ctypes.cast(dm_cart.data.ptr, ctypes.c_void_p), ctypes.cast(rhoj.data.ptr, ctypes.c_void_p), @@ -700,10 +700,12 @@ def get_j_int3c2e_pass1(intopt, dm0, sort_j=True): rhoj = cupy.dot(rhoj, aux_coeff) return rhoj -def get_j_int3c2e_pass2(intopt, rhoj): +def get_j_int3c2e_pass2(intopt, rhoj, stream=None): ''' get vj pass2 for int3c2e ''' + if stream is None: stream = cupy.cuda.get_current_stream() + n_dm = 1 norb = intopt._sorted_mol.nao naux = intopt._sorted_auxmol.nao @@ -723,6 +725,7 @@ def get_j_int3c2e_pass2(intopt, rhoj): rhoj = intopt.aux_cart2sph @ rhoj err = libgvhf.GINTbuild_j_int3c2e_pass2( + ctypes.cast(stream.ptr, ctypes.c_void_p), intopt.bpcache, ctypes.cast(vj.data.ptr, ctypes.c_void_p), ctypes.cast(rhoj.data.ptr, ctypes.c_void_p), diff --git a/gpu4pyscf/df/tests/test_df_hessian.py b/gpu4pyscf/df/tests/test_df_hessian.py index e28cdf94..638e60c1 100644 --- a/gpu4pyscf/df/tests/test_df_hessian.py +++ b/gpu4pyscf/df/tests/test_df_hessian.py @@ -240,6 +240,7 @@ def test_hessian_rks_D3(self): hobj = mf.Hessian() hobj.set(auxbasis_response=2) h = hobj.kernel() + print(np.linalg.norm(h)) _check_dft_hessian(mf, h, ix=0,iy=0) def test_hessian_rks_D4(self): diff --git a/gpu4pyscf/gto/tests/test_int1e_grids.py b/gpu4pyscf/gto/tests/test_int1e_grids.py index 0d2976fc..56ee9065 100644 --- a/gpu4pyscf/gto/tests/test_int1e_grids.py +++ b/gpu4pyscf/gto/tests/test_int1e_grids.py @@ -45,8 +45,8 @@ def setUpModule(): grid_points = lib.cartesian_prod([xs, ys, zs]) # All of the following thresholds bound the max value of the corresponding matrix / tensor. - integral_threshold = 1e-12 - density_contraction_threshold = 1e-10 + integral_threshold = 1e-10 + density_contraction_threshold = 1e-8 def tearDownModule(): global mol_sph, mol_cart, grid_points diff --git a/gpu4pyscf/lib/gint/cint2e.cuh b/gpu4pyscf/lib/gint/cint2e.cuh index 9518d841..78795b42 100644 --- a/gpu4pyscf/lib/gint/cint2e.cuh +++ b/gpu4pyscf/lib/gint/cint2e.cuh @@ -23,10 +23,7 @@ //extern __constant__ GINTEnvVars c_envs; extern __constant__ BasisProdCache c_bpcache; -extern __constant__ int16_t c_idx4c[NFffff*3]; +//extern __constant__ int16_t c_idx4c[NFffff*3]; -/* -__constant__ GINTEnvVars c_envs; -__constant__ BasisProdCache c_bpcache; -__constant__ int16_t c_idx4c[NFffff*3]; -*/ \ No newline at end of file +extern __constant__ int c_idx[TOT_NF*3]; +extern __constant__ int c_l_locs[GPU_LMAX+2]; diff --git a/gpu4pyscf/lib/gint/constant.cu b/gpu4pyscf/lib/gint/constant.cu index 55e34370..23ebe55b 100644 --- a/gpu4pyscf/lib/gint/constant.cu +++ b/gpu4pyscf/lib/gint/constant.cu @@ -18,6 +18,20 @@ //__constant__ GINTEnvVars c_envs; __constant__ BasisProdCache c_bpcache; -__constant__ int16_t c_idx4c[NFffff*3]; -__constant__ int c_idx[TOT_NF*3]; -__constant__ int c_l_locs[GPU_LMAX+1]; \ No newline at end of file +//__constant__ int16_t c_idx4c[NFffff*3]; + +// Generated with GINTinit_index1d_xyz +__constant__ int c_idx[TOT_NF*3] = { + 0, 1, 0, 0, 2, 1, 1, 0, 0, 0, 3, 2, 2, 1, 1, 1, 0, 0, 0, 0, 4, 3, 3, + 2, 2, 2, 1, 1, 1, 1, 0, 0, 0, 0, 0, 5, 4, 4, 3, 3, 3, 2, 2, 2, 2, 1, + 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 6, 5, 5, 4, 4, 4, 3, 3, 3, 3, 2, 2, 2, + 2, 2, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1, 0, 2, + 1, 0, 0, 1, 0, 2, 1, 0, 3, 2, 1, 0, 0, 1, 0, 2, 1, 0, 3, 2, 1, 0, 4, + 3, 2, 1, 0, 0, 1, 0, 2, 1, 0, 3, 2, 1, 0, 4, 3, 2, 1, 0, 5, 4, 3, 2, + 1, 0, 0, 1, 0, 2, 1, 0, 3, 2, 1, 0, 4, 3, 2, 1, 0, 5, 4, 3, 2, 1, 0, + 6, 5, 4, 3, 2, 1, 0, 0, 0, 0, 1, 0, 0, 1, 0, 1, 2, 0, 0, 1, 0, 1, 2, + 0, 1, 2, 3, 0, 0, 1, 0, 1, 2, 0, 1, 2, 3, 0, 1, 2, 3, 4, 0, 0, 1, 0, + 1, 2, 0, 1, 2, 3, 0, 1, 2, 3, 4, 0, 1, 2, 3, 4, 5, 0, 0, 1, 0, 1, 2, + 0, 1, 2, 3, 0, 1, 2, 3, 4, 0, 1, 2, 3, 4, 5, 0, 1, 2, 3, 4, 5, 6}; + +__constant__ int c_l_locs[GPU_LMAX+2] = {0, 1, 4, 10, 20, 35, 56, 84}; diff --git a/gpu4pyscf/lib/gint/g2e.c b/gpu4pyscf/lib/gint/g2e.c index 3f1d6902..3f45f762 100644 --- a/gpu4pyscf/lib/gint/g2e.c +++ b/gpu4pyscf/lib/gint/g2e.c @@ -73,8 +73,8 @@ void GINTinit_EnvVars(GINTEnvVars *envs, envs->nrys_roots = nroots; envs->fac = fac; - int ibase = 1;//i_l >= j_l; //li_ceil >= lj_ceil; - int kbase = 1;//k_l >= l_l; //lk_ceil >= ll_ceil; + int ibase = 1;//li_ceil >= lj_ceil; + int kbase = 1;//lk_ceil >= ll_ceil; envs->ibase = ibase; envs->kbase = kbase; diff --git a/gpu4pyscf/lib/gint/g2e.cu b/gpu4pyscf/lib/gint/g2e.cu index c3849914..baba3703 100644 --- a/gpu4pyscf/lib/gint/g2e.cu +++ b/gpu4pyscf/lib/gint/g2e.cu @@ -429,36 +429,38 @@ static void GINTg0_2e_2d4d(GINTEnvVars envs, double* __restrict__ g, double norm } template __device__ -static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm, int ish, int jsh, int ksh, int lsh, int prim_ij, int prim_kl) +static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, + const double norm, const int ish, const int jsh, const int ksh, + const int prim_ij, const int prim_kl) { double* __restrict__ a12 = c_bpcache.a12; double* __restrict__ e12 = c_bpcache.e12; double* __restrict__ x12 = c_bpcache.x12; double* __restrict__ y12 = c_bpcache.y12; double* __restrict__ z12 = c_bpcache.z12; - double aij = a12[prim_ij]; - double xij = x12[prim_ij]; - double yij = y12[prim_ij]; - double zij = z12[prim_ij]; - double akl = a12[prim_kl]; - double xkl = x12[prim_kl]; - double ykl = y12[prim_kl]; - double zkl = z12[prim_kl]; - - double xijxkl = xij - xkl; - double yijykl = yij - ykl; - double zijzkl = zij - zkl; - double aijkl = aij + akl; - double a1 = aij * akl; + const double aij = a12[prim_ij]; + const double xij = x12[prim_ij]; + const double yij = y12[prim_ij]; + const double zij = z12[prim_ij]; + const double akl = a12[prim_kl]; + const double xkl = x12[prim_kl]; + const double ykl = y12[prim_kl]; + const double zkl = z12[prim_kl]; + + const double xijxkl = xij - xkl; + const double yijykl = yij - ykl; + const double zijzkl = zij - zkl; + const double aijkl = aij + akl; + const double a1 = aij * akl; double a0 = a1 / aijkl; - double omega = envs.omega; - double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; + const double omega = envs.omega; + const double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; a0 *= theta; - double eij = e12[prim_ij]; - double ekl = e12[prim_kl]; - double fac = eij * ekl * sqrt(a0 / (a1 * a1 * a1)); - double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); + const double eij = e12[prim_ij]; + const double ekl = e12[prim_kl]; + const double fac = eij * ekl * sqrt(a0 / (a1 * a1 * a1)); + const double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); double uw[NROOTS*2]; GINTrys_root(x, uw); GINTscale_u(uw, theta); @@ -469,48 +471,48 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm double* __restrict__ gy = g + envs.g_size; double* __restrict__ gz = g + envs.g_size * 2; - int nbas = c_bpcache.nbas; + const int nbas = c_bpcache.nbas; double* __restrict__ bas_x = c_bpcache.bas_coords; double* __restrict__ bas_y = bas_x + nbas; double* __restrict__ bas_z = bas_y + nbas; - double xi = bas_x[ish]; - double yi = bas_y[ish]; - double zi = bas_z[ish]; - double xk = bas_x[ksh]; - double yk = bas_y[ksh]; - double zk = bas_z[ksh]; - double xijxi = xij - xi; - double yijyi = yij - yi; - double zijzi = zij - zi; - double xklxk = xkl - xk; - double yklyk = ykl - yk; - double zklzk = zkl - zk; + const double xi = bas_x[ish]; + const double yi = bas_y[ish]; + const double zi = bas_z[ish]; + const double xk = bas_x[ksh]; + const double yk = bas_y[ksh]; + const double zk = bas_z[ksh]; + const double xijxi = xij - xi; + const double yijyi = yij - yi; + const double zijzi = zij - zi; + const double xklxk = xkl - xk; + const double yklyk = ykl - yk; + const double zklzk = zkl - zk; int nmax = envs.li_ceil + envs.lj_ceil; int mmax = envs.lk_ceil + envs.ll_ceil; - int ijmin = envs.ijmin; + const int ijmin = envs.ijmin; - int dm = envs.stride_klmax; - int dn = envs.stride_ijmax; - int di = envs.stride_ijmax; - int dj = envs.stride_ijmin; - int dk = envs.stride_klmax; + const int dm = envs.stride_klmax; + const int dn = envs.stride_ijmax; + const int di = envs.stride_ijmax; + const int dj = envs.stride_ijmin; + const int dk = envs.stride_klmax; for (int i = 0; i < NROOTS; ++i) { gx[i] = norm; gy[i] = fac; gz[i] = w[i]; - double u2 = a0 * u[i]; - double tmp4 = .5 / (u2 * aijkl + a1); - double b00 = u2 * tmp4; - double tmp1 = 2 * b00; - double tmp2 = tmp1 * akl; - double b10 = b00 + tmp4 * akl; - double c00x = xijxi - tmp2 * xijxkl; - double c00y = yijyi - tmp2 * yijykl; - double c00z = zijzi - tmp2 * zijzkl; + const double u2 = a0 * u[i]; + const double tmp4 = .5 / (u2 * aijkl + a1); + const double b00 = u2 * tmp4; + const double tmp1 = 2 * b00; + const double tmp2 = tmp1 * akl; + const double b10 = b00 + tmp4 * akl; + const double c00x = xijxi - tmp2 * xijxkl; + const double c00y = yijyi - tmp2 * yijykl; + const double c00z = zijzi - tmp2 * zijzkl; if (nmax > 0) { // gx(irys,0,1) = c00(irys) * gx(irys,0,0) @@ -559,11 +561,11 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm // gz[j+dm] = c0pz[i] * gz[j] + m * b01[i] * gz[j-dm]; // } //} - double tmp3 = tmp1 * aij; - double b01 = b00 + tmp4 * aij; - double c0px = xklxk + tmp3 * xijxkl; - double c0py = yklyk + tmp3 * yijykl; - double c0pz = zklzk + tmp3 * zijzkl; + const double tmp3 = tmp1 * aij; + const double b01 = b00 + tmp4 * aij; + const double c0px = xklxk + tmp3 * xijxkl; + const double c0py = yklyk + tmp3 * yijykl; + const double c0pz = zklzk + tmp3 * zijzkl; double s0x = gx[i]; double s0y = gy[i]; double s0z = gz[i]; @@ -647,7 +649,7 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm double s1x = gx[j + dn]; double s1y = gy[j + dn]; double s1z = gz[j + dn]; - double tmpb0 = m * b00; + const double tmpb0 = m * b00; for (int n = 1; n < nmax; ++n) { double s2x = c00x*s1x + n*b10*s0x + tmpb0*gx[j+n*dn-dm]; double s2y = c00y*s1y + n*b10*s0y + tmpb0*gy[j+n*dn-dm]; @@ -667,9 +669,9 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm if (ijmin > 0) { // g(i,j) = rirj * g(i,j-1) + g(i+1,j-1) - double xixj = xi - bas_x[jsh]; - double yiyj = yi - bas_y[jsh]; - double zizj = zi - bas_z[jsh]; + const double xixj = xi - bas_x[jsh]; + const double yiyj = yi - bas_y[jsh]; + const double zizj = zi - bas_z[jsh]; //for (k = 0; k <= mmax; ++k) { //for (j = 0; j < ijmin; ++j) { //for (i = nmax-1-j; i >= 0; i--) { @@ -748,36 +750,38 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm template __device__ -static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm, int ish, int jsh, int ksh, int lsh, int prim_ij, int prim_kl) +static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, + const double norm, const int ish, const int jsh, const int ksh, + const int prim_ij, const int prim_kl) { double* __restrict__ a12 = c_bpcache.a12; double* __restrict__ e12 = c_bpcache.e12; double* __restrict__ x12 = c_bpcache.x12; double* __restrict__ y12 = c_bpcache.y12; double* __restrict__ z12 = c_bpcache.z12; - double aij = a12[prim_ij]; - double xij = x12[prim_ij]; - double yij = y12[prim_ij]; - double zij = z12[prim_ij]; - double akl = a12[prim_kl]; - double xkl = x12[prim_kl]; - double ykl = y12[prim_kl]; - double zkl = z12[prim_kl]; - - double xijxkl = xij - xkl; - double yijykl = yij - ykl; - double zijzkl = zij - zkl; - double aijkl = aij + akl; - double a1 = aij * akl; + const double aij = a12[prim_ij]; + const double xij = x12[prim_ij]; + const double yij = y12[prim_ij]; + const double zij = z12[prim_ij]; + const double akl = a12[prim_kl]; + const double xkl = x12[prim_kl]; + const double ykl = y12[prim_kl]; + const double zkl = z12[prim_kl]; + + const double xijxkl = xij - xkl; + const double yijykl = yij - ykl; + const double zijzkl = zij - zkl; + const double aijkl = aij + akl; + const double a1 = aij * akl; double a0 = a1 / aijkl; - double omega = envs.omega; - double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; + const double omega = envs.omega; + const double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; a0 *= theta; - double eij = e12[prim_ij]; - double ekl = e12[prim_kl]; - double fac = eij * ekl * sqrt(a0 / (a1 * a1 * a1)); - double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); + const double eij = e12[prim_ij]; + const double ekl = e12[prim_kl]; + const double fac = eij * ekl * sqrt(a0 / (a1 * a1 * a1)); + const double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); constexpr int NROOTS = (LI + LJ + LK)/2 + 1; double uw[NROOTS*2]; @@ -790,51 +794,49 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm double* __restrict__ gy = g + envs.g_size; double* __restrict__ gz = g + envs.g_size * 2; - int nbas = c_bpcache.nbas; + const int nbas = c_bpcache.nbas; double* __restrict__ bas_x = c_bpcache.bas_coords; double* __restrict__ bas_y = bas_x + nbas; double* __restrict__ bas_z = bas_y + nbas; - double xi = bas_x[ish]; - double yi = bas_y[ish]; - double zi = bas_z[ish]; - double xk = bas_x[ksh]; - double yk = bas_y[ksh]; - double zk = bas_z[ksh]; - double xijxi = xij - xi; - double yijyi = yij - yi; - double zijzi = zij - zi; - double xklxk = xkl - xk; - double yklyk = ykl - yk; - double zklzk = zkl - zk; - - constexpr int LL = 0; - constexpr int ijmin = LJ; - - constexpr int di = NROOTS; // stride_ijmax, - constexpr int dj = di * (LI+1); // stride_ijmin, - constexpr int dk = dj * (LJ+1); // stride_klmax, - - constexpr int dm = dk; - constexpr int dn = di; + const double xi = bas_x[ish]; + const double yi = bas_y[ish]; + const double zi = bas_z[ish]; + const double xk = bas_x[ksh]; + const double yk = bas_y[ksh]; + const double zk = bas_z[ksh]; + const double xijxi = xij - xi; + const double yijyi = yij - yi; + const double zijzi = zij - zi; + const double xklxk = xkl - xk; + const double yklyk = ykl - yk; + const double zklzk = zkl - zk; + + constexpr int ijmin = LJ;//envs.ijmin; + + constexpr int di = NROOTS;//envs.stride_ijmax; + constexpr int dj = NROOTS * (LI+1);//envs.stride_ijmin; + constexpr int dk = dj * (LJ+1); //envs.stride_klmax; + constexpr int dm = dk;//envs.stride_klmax; + constexpr int dn = NROOTS;//envs.stride_ijmax; constexpr int NMAX = LI + LJ; - constexpr int MMAX = LK + LL; + constexpr int MMAX = LK; for (int i = 0; i < NROOTS; ++i) { gx[i] = norm; gy[i] = fac; gz[i] = w[i]; - double u2 = a0 * u[i]; - double tmp4 = .5 / (u2 * aijkl + a1); - double b00 = u2 * tmp4; - double tmp1 = 2 * b00; - double tmp2 = tmp1 * akl; - double b10 = b00 + tmp4 * akl; - double c00x = xijxi - tmp2 * xijxkl; - double c00y = yijyi - tmp2 * yijykl; - double c00z = zijzi - tmp2 * zijzkl; + const double u2 = a0 * u[i]; + const double tmp4 = .5 / (u2 * aijkl + a1); + const double b00 = u2 * tmp4; + const double tmp1 = 2 * b00; + const double tmp2 = tmp1 * akl; + const double b10 = b00 + tmp4 * akl; + const double c00x = xijxi - tmp2 * xijxkl; + const double c00y = yijyi - tmp2 * yijykl; + const double c00z = zijzi - tmp2 * zijzkl; if (NMAX > 0) { // gx(irys,0,1) = c00(irys) * gx(irys,0,0) @@ -856,6 +858,7 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm gx[i+dn] = s1x; gy[i+dn] = s1y; gz[i+dn] = s1z; +#pragma unroll for (int n = 1; n < NMAX; ++n) { double s2x = c00x * s1x + n * b10 * s0x; double s2y = c00y * s1y + n * b10 * s0y; @@ -883,11 +886,11 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm // gz[j+dm] = c0pz[i] * gz[j] + m * b01[i] * gz[j-dm]; // } //} - double tmp3 = tmp1 * aij; - double b01 = b00 + tmp4 * aij; - double c0px = xklxk + tmp3 * xijxkl; - double c0py = yklyk + tmp3 * yijykl; - double c0pz = zklzk + tmp3 * zijzkl; + const double tmp3 = tmp1 * aij; + const double b01 = b00 + tmp4 * aij; + const double c0px = xklxk + tmp3 * xijxkl; + const double c0py = yklyk + tmp3 * yijykl; + const double c0pz = zklzk + tmp3 * zijzkl; double s0x = gx[i]; double s0y = gy[i]; double s0z = gz[i]; @@ -897,6 +900,7 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm gx[i+dm] = s1x; gy[i+dm] = s1y; gz[i+dm] = s1z; +#pragma unroll for (int m = 1; m < MMAX; ++m) { double s2x = c0px * s1x + m * b01 * s0x; double s2y = c0py * s1y + m * b01 * s0y; @@ -934,6 +938,7 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm gx[i+dn+dm] = s1x; gy[i+dn+dm] = s1y; gz[i+dn+dm] = s1z; +#pragma unroll for (int m = 1; m < MMAX; ++m) { double s2x = c0px*s1x + m*b01*s0x + b00*gx[i+m*dm]; double s2y = c0py*s1y + m*b01*s0y + b00*gy[i+m*dm]; @@ -954,6 +959,7 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm // gx(irys,m,n+1) = c00(irys)*gx(irys,m,n) // + n*b10(irys)*gx(irys,m,n-1) // + m*b00(irys)*gx(irys,m-1,n) +#pragma unroll for (int m = 1; m <= MMAX; ++m) { //for (n = 1; n < nmax; ++n) { // off = m * dm + n * dn; @@ -971,7 +977,8 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm double s1x = gx[j + dn]; double s1y = gy[j + dn]; double s1z = gz[j + dn]; - double tmpb0 = m * b00; + const double tmpb0 = m * b00; +#pragma unroll for (int n = 1; n < NMAX; ++n) { double s2x = c00x*s1x + n*b10*s0x + tmpb0*gx[j+n*dn-dm]; double s2y = c00y*s1y + n*b10*s0y + tmpb0*gy[j+n*dn-dm]; @@ -991,9 +998,9 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm if (ijmin > 0) { // g(i,j) = rirj * g(i,j-1) + g(i+1,j-1) - double xixj = xi - bas_x[jsh]; - double yiyj = yi - bas_y[jsh]; - double zizj = zi - bas_z[jsh]; + const double xixj = xi - bas_x[jsh]; + const double yiyj = yi - bas_y[jsh]; + const double zizj = zi - bas_z[jsh]; //for (k = 0; k <= mmax; ++k) { //for (j = 0; j < ijmin; ++j) { //for (i = nmax-1-j; i >= 0; i--) { @@ -1009,6 +1016,7 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm int nmax = NMAX; int j; for (j = 0; j < ijmin-1; j+=2, nmax-=2) { +#pragma unroll for (int k = 0; k <= MMAX; ++k) { int off = k * dk + j * dj; for (int n = off; n < off+NROOTS; ++n) { @@ -1048,6 +1056,7 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm } } if (j < ijmin) { +#pragma unroll for (int k = 0; k <= MMAX; ++k) { int off = k * dk + j * dj; for (int n = off; n < off+NROOTS; ++n) { @@ -1069,110 +1078,68 @@ static void GINTg0_int3c2e(GINTEnvVars envs, double* __restrict__ g, double norm } } } - - /* - if (klmin > 0) { - // g(...,k,l) = rkrl * g(...,k,l-1) + g(...,k+1,l-1) - xkxl = xk - bas_x[lsh]; - ykyl = yk - bas_y[lsh]; - zkzl = zk - bas_z[lsh]; - //for (l = 0; l < klmin; ++l) { - //for (k = mmax-1-l; k >= 0; k--) { - // off = l*dl + k*dk; - // for (n = off; n < off+dij; ++n) { - // gx[dl+n] = xkxl * gx[n] + gx[dk+n]; - // gy[dl+n] = ykyl * gy[n] + gy[dk+n]; - // gz[dl+n] = zkzl * gz[n] + gz[dk+n]; - // } - //} } - - // unrolling l - int l; - for (l = 0; l < klmin-1; l+=2, mmax-=2) { - int off = l * dl; - for (int n = off; n < off+dij; ++n) { - s0x = gx[n+mmax*dk-dk]; - s0y = gy[n+mmax*dk-dk]; - s0z = gz[n+mmax*dk-dk]; - t1x = xkxl * s0x + gx[n+mmax*dk]; - t1y = ykyl * s0y + gy[n+mmax*dk]; - t1z = zkzl * s0z + gz[n+mmax*dk]; - gx[dl+n+mmax*dk-dk] = t1x; - gy[dl+n+mmax*dk-dk] = t1y; - gz[dl+n+mmax*dk-dk] = t1z; - s1x = s0x; - s1y = s0y; - s1z = s0z; - for (int k = mmax-2; k >= 0; k--) { - s0x = gx[n+k*dk]; - s0y = gy[n+k*dk]; - s0z = gz[n+k*dk]; - t0x = xkxl * s0x + s1x; - t0y = ykyl * s0y + s1y; - t0z = zkzl * s0z + s1z; - gx[dl+n+k*dk] = t0x; - gy[dl+n+k*dk] = t0y; - gz[dl+n+k*dk] = t0z; - gx[dl+dl+n+k*dk] = xkxl * t0x + t1x; - gy[dl+dl+n+k*dk] = ykyl * t0y + t1y; - gz[dl+dl+n+k*dk] = zkzl * t0z + t1z; - s1x = s0x; - s1y = s0y; - s1z = s0z; - t1x = t0x; - t1y = t0y; - t1z = t0z; - } - } - } - - if (l < klmin) { - int off = l * dl; - for (int n = off; n < off+dij; ++n) { - s1x = gx[n + mmax*dk]; - s1y = gy[n + mmax*dk]; - s1z = gz[n + mmax*dk]; - for (int k = mmax-1; k >= 0; k--) { - s0x = gx[n+k*dk]; - s0y = gy[n+k*dk]; - s0z = gz[n+k*dk]; - gx[dl+n+k*dk] = xkxl * s0x + s1x; - gy[dl+n+k*dk] = ykyl * s0y + s1y; - gz[dl+n+k*dk] = zkzl * s0z + s1z; - s1x = s0x; - s1y = s0y; - s1z = s0z; - } - } - } - } - */ } template __device__ -static void GINTnabla1i_2e(GINTEnvVars envs, double *f, double *g, double ai2, int li, int lj, int lk){ +static void GINTnabla1i_2e(GINTEnvVars envs, double *f, double *g, const double ai2, int li, int lj, int lk){ // reference code // https://github.com/sunqm/libcint/blob/be610546b935049d0cf65c1099244d45b2ff4e5e/src/g2e.c#L1829 int n, ptr; - int di = envs.stride_i; - int dj = envs.stride_j; - int dk = envs.stride_k; - double *gx = g; - double *gy = g + envs.g_size; - double *gz = g + envs.g_size * 2; - double *fx = f; - double *fy = f + envs.g_size; - double *fz = f + envs.g_size * 2; - double *p1x = gx - di; - double *p1y = gy - di; - double *p1z = gz - di; - double *p2x = gx + di; - double *p2y = gy + di; - double *p2z = gz + di; + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + double * __restrict__ gx = g; + double * __restrict__ gy = g + envs.g_size; + double * __restrict__ gz = g + envs.g_size * 2; + double * __restrict__ fx = f; + double * __restrict__ fy = f + envs.g_size; + double * __restrict__ fz = f + envs.g_size * 2; + //double *p1x = gx - di; + //double *p1y = gy - di; + //double *p1z = gz - di; + //double *p2x = gx + di; + //double *p2y = gy + di; + //double *p2z = gz + di; + + double g0, g1, g2; for (int k = 0; k <= lk; k++) for (int j = 0; j <= lj; j++) { + for (n = 0; n < NROOTS; n++){ + ptr = dj * j + dk * k + n; + // gx + g0 = gx[ptr]; + g1 = gx[ptr + di]; + fx[ptr] = ai2 * g1; + for (int i = 1; i <= li; i++){ + g2 = gx[ptr + (i+1)*di]; + fx[ptr + i*di] = i*g0 + ai2*g2; + g0 = g1; + g1 = g2; + } + + g0 = gy[ptr]; + g1 = gy[ptr + di]; + fy[ptr] = ai2 * g1; + for (int i = 1; i <= li; i++){ + g2 = gy[ptr + (i+1)*di]; + fy[ptr + i*di] = i*g0 + ai2*g2; + g0 = g1; + g1 = g2; + } + + g0 = gz[ptr]; + g1 = gz[ptr + di]; + fz[ptr] = ai2 * g1; + for (int i = 1; i <= li; i++){ + g2 = gz[ptr + (i+1)*di]; + fz[ptr + i*di] = i*g0 + ai2*g2; + g0 = g1; + g1 = g2; + } + } + /* ptr = dj * j + dk * k; #pragma unroll for (n = ptr; n < ptr+NROOTS; ++n){ @@ -1190,31 +1157,73 @@ static void GINTnabla1i_2e(GINTEnvVars envs, double *f, double *g, double ai2, i } ptr += di; } + */ } } template __device__ -static void GINTnabla1i_2e(GINTEnvVars envs, double *f, double *g, double ai2){ +static void GINTnabla1i_2e(GINTEnvVars envs, double *f, double *g, const double ai2){ // reference code // https://github.com/sunqm/libcint/blob/be610546b935049d0cf65c1099244d45b2ff4e5e/src/g2e.c#L1829 - int di = envs.stride_i; - int dj = envs.stride_j; - int dk = envs.stride_k; - - double *gx = g; - double *gy = g + envs.g_size; - double *gz = g + envs.g_size * 2; - double *fx = f; - double *fy = f + envs.g_size; - double *fz = f + envs.g_size * 2; - double *p1x = gx - di; - double *p1y = gy - di; - double *p1z = gz - di; - double *p2x = gx + di; - double *p2y = gy + di; - double *p2z = gz + di; + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + + double * __restrict__ gx = g; + double * __restrict__ gy = g + envs.g_size; + double * __restrict__ gz = g + envs.g_size * 2; + double * __restrict__ fx = f; + double * __restrict__ fy = f + envs.g_size; + double * __restrict__ fz = f + envs.g_size * 2; + //double *p1x = gx - di; + //double *p1y = gy - di; + //double *p1z = gz - di; + //double *p2x = gx + di; + //double *p2y = gy + di; + //double *p2z = gz + di; + + double gi[LI+2]; + for (int k = 0; k <= LK; k++) + for (int j = 0; j <= LJ; j++) { + for (int n = 0; n < NROOTS; n++){ + int ptr = dj * j + dk * k + n; + // gx +#pragma unroll + for (int i = 0; i <= LI+1; i++){ + gi[i] = gx[ptr + i*di]; + } + fx[ptr] = ai2 * gi[1]; +#pragma unroll + for (int i = 1; i <= LI; i++){ + fx[ptr + i*di] = i*gi[i-1] + ai2*gi[i+1]; + } + + // gy +#pragma unroll + for (int i = 0; i <= LI+1; i++){ + gi[i] = gy[ptr + i*di]; + } + fy[ptr] = ai2 * gi[1]; +#pragma unroll + for (int i = 1; i <= LI; i++){ + fy[ptr + i*di] = i*gi[i-1] + ai2*gi[i+1]; + } + + // gz +#pragma unroll + for (int i = 0; i <= LI+1; i++){ + gi[i] = gz[ptr + i*di]; + } + fz[ptr] = ai2 * gi[1]; +#pragma unroll + for (int i = 1; i <= LI; i++){ + fz[ptr + i*di] = i*gi[i-1] + ai2*gi[i+1]; + } + } + } + /* for (int k = 0; k <= LK; k++) for (int j = 0; j <= LJ; j++) { int ptr = dj * j + dk * k; @@ -1235,24 +1244,66 @@ static void GINTnabla1i_2e(GINTEnvVars envs, double *f, double *g, double ai2){ ptr += di; } } + */ } template __device__ -static void GINTnabla1j_2e(GINTEnvVars envs, double *f, double *g, double aj2, int li, int lj, int lk){ +static void GINTnabla1j_2e(GINTEnvVars envs, double *f, double *g, const double aj2, int li, int lj, int lk){ // reference code // https://github.com/sunqm/libcint/blob/be610546b935049d0cf65c1099244d45b2ff4e5e/src/g2e.c#L1829 - int n, ptr; - int di = envs.stride_i; - int dj = envs.stride_j; - int dk = envs.stride_k; - double *gx = g; - double *gy = g + envs.g_size; - double *gz = g + envs.g_size * 2; - double *fx = f; - double *fy = f + envs.g_size; - double *fz = f + envs.g_size * 2; + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + double * __restrict__ gx = g; + double * __restrict__ gy = g + envs.g_size; + double * __restrict__ gz = g + envs.g_size * 2; + double * __restrict__ fx = f; + double * __restrict__ fy = f + envs.g_size; + double * __restrict__ fz = f + envs.g_size * 2; + + double g0, g1, g2; + + for (int k = 0; k <= lk; k++){ + for (int i = 0; i <= li; i++){ + for (int n = 0; n < NROOTS; n++){ + int ptr = di * i + dk * k + n; + // gx + g0 = gx[ptr]; + g1 = gx[ptr + dj]; + fx[ptr] = aj2 * g1; + for (int j = 1; j <= lj; j++){ + g2 = gx[ptr + (j+1)*dj]; + fx[ptr + j*dj] = j*g0 + aj2*g2; + g0 = g1; + g1 = g2; + } + + // gy + g0 = gy[ptr]; + g1 = gy[ptr + dj]; + fy[ptr] = aj2 * g1; + for (int j = 1; j <= lj; j++){ + g2 = gy[ptr + (j+1)*dj]; + fy[ptr + j*dj] = j*g0 + aj2*g2; + g0 = g1; + g1 = g2; + } + + // gz + g0 = gz[ptr]; + g1 = gz[ptr + dj]; + fz[ptr] = aj2 * g1; + for (int j = 1; j <= lj; j++){ + g2 = gz[ptr + (j+1)*dj]; + fz[ptr + j*dj] = j*g0 + aj2*g2; + g0 = g1; + g1 = g2; + } + } + }} + /* double *p1x = gx - dj; double *p1y = gy - dj; double *p1z = gz - dj; @@ -1284,79 +1335,129 @@ static void GINTnabla1j_2e(GINTEnvVars envs, double *f, double *g, double aj2, i } } } + */ } template __device__ -static void GINTnabla1j_2e(GINTEnvVars envs, double *f, double *g, double aj2){ +static void GINTnabla1j_2e(GINTEnvVars envs, double *f, double *g, const double aj2){ // reference code // https://github.com/sunqm/libcint/blob/be610546b935049d0cf65c1099244d45b2ff4e5e/src/g2e.c#L1829 - int di = envs.stride_i; - int dj = envs.stride_j; - int dk = envs.stride_k; - double *gx = g; - double *gy = g + envs.g_size; - double *gz = g + envs.g_size * 2; - double *fx = f; - double *fy = f + envs.g_size; - double *fz = f + envs.g_size * 2; - double *p1x = gx - dj; - double *p1y = gy - dj; - double *p1z = gz - dj; - double *p2x = gx + dj; - double *p2y = gy + dj; - double *p2z = gz + dj; + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + double * __restrict__ gx = g; + double * __restrict__ gy = g + envs.g_size; + double * __restrict__ gz = g + envs.g_size * 2; + double * __restrict__ fx = f; + double * __restrict__ fy = f + envs.g_size; + double * __restrict__ fz = f + envs.g_size * 2; + + double gi[LJ+2]; for (int k = 0; k <= LK; k++){ - int ptr = dk * k; - for (int i = 0; i <= LI; i++) { + for (int i = 0; i <= LI; i++){ + for (int n = 0; n < NROOTS; n++){ + int ptr = di * i + dk * k + n; + // gx #pragma unroll - for (int n = ptr; n < ptr+NROOTS; ++n){ - fx[n] = aj2 * p2x[n]; - fy[n] = aj2 * p2y[n]; - fz[n] = aj2 * p2z[n]; + for (int j = 0; j <= LJ+1; j++){ + gi[j] = gx[ptr + j*dj]; } - ptr += di; - } - for (int j = 1; j <= LJ; j++){ - ptr = dj * j + dk * k; - for (int i = 0; i <= LI; i++){ + fx[ptr] = aj2 * gi[1]; #pragma unroll - for (int n = ptr; n < ptr+NROOTS; ++n) { - fx[n] = j*p1x[n] + aj2*p2x[n]; - fy[n] = j*p1y[n] + aj2*p2y[n]; - fz[n] = j*p1z[n] + aj2*p2z[n]; - } - ptr += di; + for (int j = 1; j <= LJ; j++){ + fx[ptr + j*dj] = j*gi[j-1] + aj2*gi[j+1]; + } + + // gy +#pragma unroll + for (int j = 0; j <= LJ+1; j++){ + gi[j] = gy[ptr + j*dj]; + } + fy[ptr] = aj2 * gi[1]; +#pragma unroll + for (int j = 1; j <= LJ; j++){ + fy[ptr + j*dj] = j*gi[j-1] + aj2*gi[j+1]; + } + + // gz +#pragma unroll + for (int j = 0; j <= LJ+1; j++){ + gi[j] = gz[ptr + j*dj]; + } + fz[ptr] = aj2 * gi[1]; +#pragma unroll + for (int j = 1; j <= LJ; j++){ + fz[ptr + j*dj] = j*gi[j-1] + aj2*gi[j+1]; } } - } + }} } template __device__ -static void GINTnabla1k_2e(GINTEnvVars envs, double *f, double *g, double ak2, int li, int lj, int lk){ +static void GINTnabla1k_2e(GINTEnvVars envs, double *f, double *g, const double ak2, int li, int lj, int lk){ // reference code // https://github.com/sunqm/libcint/blob/be610546b935049d0cf65c1099244d45b2ff4e5e/src/g2e.c#L1829 - int n, ptr; - int di = envs.stride_i; - int dj = envs.stride_j; - int dk = envs.stride_k; - double *gx = g; - double *gy = g + envs.g_size; - double *gz = g + envs.g_size * 2; - double *fx = f; - double *fy = f + envs.g_size; - double *fz = f + envs.g_size * 2; - double *p1x = gx - dk; - double *p1y = gy - dk; - double *p1z = gz - dk; - double *p2x = gx + dk; - double *p2y = gy + dk; - double *p2z = gz + dk; + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + double * __restrict__ gx = g; + double * __restrict__ gy = g + envs.g_size; + double * __restrict__ gz = g + envs.g_size * 2; + double * __restrict__ fx = f; + double * __restrict__ fy = f + envs.g_size; + double * __restrict__ fz = f + envs.g_size * 2; + //double *p1x = gx - dk; + //double *p1y = gy - dk; + //double *p1z = gz - dk; + //double *p2x = gx + dk; + //double *p2y = gy + dk; + //double *p2z = gz + dk; + double g0, g1, g2; + + for (int j = 0; j <= lj; j++){ + for (int i = 0; i <= li; i++){ + for (int n = 0; n < NROOTS; n++){ + int ptr = di * i + dj * j + n; + // gx + g0 = gx[ptr]; + g1 = gx[ptr + dk]; + fx[ptr] = ak2 * g1; + for (int k = 1; k <= lk; k++){ + g2 = gx[ptr + (k+1)*dk]; + fx[ptr + k*dk] = k*g0 + ak2*g2; + g0 = g1; + g1 = g2; + } + + // gy + g0 = gy[ptr]; + g1 = gy[ptr + dk]; + fy[ptr] = ak2 * g1; + for (int k = 1; k <= lk; k++){ + g2 = gy[ptr + (k+1)*dk]; + fy[ptr + k*dk] = k*g0 + ak2*g2; + g0 = g1; + g1 = g2; + } + // gz + g0 = gz[ptr]; + g1 = gz[ptr + dk]; + fz[ptr] = ak2 * g1; + for (int k = 1; k <= lk; k++){ + g2 = gz[ptr + (k+1)*dk]; + fz[ptr + k*dk] = k*g0 + ak2*g2; + g0 = g1; + g1 = g2; + } + } + }} + /* for (int j = 0; j <= lj; j++) { ptr = dj * j; for (int i = 0; i <= li; i++){ @@ -1384,54 +1485,62 @@ static void GINTnabla1k_2e(GINTEnvVars envs, double *f, double *g, double ak2, i } } } + */ } template __device__ -static void GINTnabla1k_2e(GINTEnvVars envs, double *f, double *g, double ak2){ +static void GINTnabla1k_2e(GINTEnvVars envs, double *f, double *g, const double ak2){ // reference code // https://github.com/sunqm/libcint/blob/be610546b935049d0cf65c1099244d45b2ff4e5e/src/g2e.c#L1829 - int di = envs.stride_i; - int dj = envs.stride_j; - int dk = envs.stride_k; - double *gx = g; - double *gy = g + envs.g_size; - double *gz = g + envs.g_size * 2; - double *fx = f; - double *fy = f + envs.g_size; - double *fz = f + envs.g_size * 2; - double *p1x = gx - dk; - double *p1y = gy - dk; - double *p1z = gz - dk; - double *p2x = gx + dk; - double *p2y = gy + dk; - double *p2z = gz + dk; + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + double * __restrict__ gx = g; + double * __restrict__ gy = g + envs.g_size; + double * __restrict__ gz = g + envs.g_size * 2; + double * __restrict__ fx = f; + double * __restrict__ fy = f + envs.g_size; + double * __restrict__ fz = f + envs.g_size * 2; + + double gi[LK+2]; + + for (int j = 0; j <= LJ; j++){ + for (int i = 0; i <= LI; i++){ + for (int n = 0; n < NROOTS; n++){ + int ptr = di * i + dj * j + n; + // gx +#pragma unroll + for (int k = 0; k <= LK+1; k++){ + gi[k] = gx[ptr + k*dk]; + } + fx[ptr] = ak2 * gi[1]; +#pragma unroll + for (int k = 1; k <= LK; k++){ + fx[ptr + k*dk] = k*gi[k-1] + ak2*gi[k+1]; + } - for (int j = 0; j <= LJ; j++) { - int ptr = dj * j; - for (int i = 0; i <= LI; i++){ + // gy #pragma unroll - for (int n = ptr; n < ptr+NROOTS; ++n){ - fx[n] = ak2 * p2x[n]; - fy[n] = ak2 * p2y[n]; - fz[n] = ak2 * p2z[n]; + for (int k = 0; k <= LK+1; k++){ + gi[k] = gy[ptr + k*dk]; + } + fy[ptr] = ak2 * gi[1]; +#pragma unroll + for (int k = 1; k <= LK; k++){ + fy[ptr + k*dk] = k*gi[k-1] + ak2*gi[k+1]; } - ptr += di; - } - } - for (int k = 1; k <= LK; k++){ - for (int j = 0; j <= LJ; j++){ - int ptr = dj * j + dk * k; - for (int i = 0; i <= LI; i++){ + // gz #pragma unroll - for (int n = ptr; n < ptr+NROOTS; ++n) { - fx[n] = k*p1x[n] + ak2*p2x[n]; - fy[n] = k*p1y[n] + ak2*p2y[n]; - fz[n] = k*p1z[n] + ak2*p2z[n]; - } - ptr += di; + for (int k = 0; k <= LK+1; k++){ + gi[k] = gz[ptr + k*dk]; + } + fz[ptr] = ak2 * gi[1]; +#pragma unroll + for (int k = 1; k <= LK; k++){ + fz[ptr + k*dk] = k*gi[k-1] + ak2*gi[k+1]; } } - } -} \ No newline at end of file + }} +} diff --git a/gpu4pyscf/lib/gint/g3c1e.cu b/gpu4pyscf/lib/gint/g3c1e.cu index bdcc2762..be456196 100644 --- a/gpu4pyscf/lib/gint/g3c1e.cu +++ b/gpu4pyscf/lib/gint/g3c1e.cu @@ -28,12 +28,9 @@ static void GINTwrite_int3c1e(const double* g, double* output, const int ish, co const int j0 = ao_loc[jsh ] - ao_offsets_j; const int j1 = ao_loc[jsh+1] - ao_offsets_j; - const int16_t* cart_component_ix = c_idx4c; - const int16_t* cart_component_iy = c_idx4c + GPU_CART_MAX; - const int16_t* cart_component_iz = c_idx4c + GPU_CART_MAX * 2; - const int16_t* cart_component_jx = c_idx4c + GPU_CART_MAX * 3; - const int16_t* cart_component_jy = c_idx4c + GPU_CART_MAX * 4; - const int16_t* cart_component_jz = c_idx4c + GPU_CART_MAX * 5; + const int *idx = c_idx; + const int *idy = c_idx + TOT_NF; + const int *idz = c_idx + TOT_NF * 2; const int g_size = NROOTS * (i_l + 1) * (j_l + 1); const double* __restrict__ gx = g; @@ -42,14 +39,21 @@ static void GINTwrite_int3c1e(const double* g, double* output, const int ish, co for (int j = j0; j < j1; j++) { for (int i = i0; i < i1; i++) { - const int ix = cart_component_ix[i - i0] + cart_component_jx[j - j0] * (i_l+1); - const int iy = cart_component_iy[i - i0] + cart_component_jy[j - j0] * (i_l+1); - const int iz = cart_component_iz[i - i0] + cart_component_jz[j - j0] * (i_l+1); + const int loc_j = c_l_locs[j_l] + (j-j0); + const int loc_i = c_l_locs[i_l] + (i-i0); + + int ix = idx[loc_i] + idx[loc_j] * (i_l + 1); + int iy = idy[loc_i] + idy[loc_j] * (i_l + 1); + int iz = idz[loc_i] + idz[loc_j] * (i_l + 1); + + ix = ix * NROOTS; + iy = iy * NROOTS; + iz = iz * NROOTS; double eri = 0; #pragma unroll for (int i_root = 0; i_root < NROOTS; i_root++) { - eri += gx[ix * NROOTS + i_root] * gy[iy * NROOTS + i_root] * gz[iz * NROOTS + i_root]; + eri += gx[ix + i_root] * gy[iy + i_root] * gz[iz + i_root]; } output[i + j * stride_j + i_grid * stride_ij] += eri; } @@ -92,12 +96,9 @@ template __device__ static void GINTwrite_int3c1e_charge_contracted(const double* g, double* local_output, double prefactor, const int i_l, const int j_l) { - const int16_t* cart_component_ix = c_idx4c; - const int16_t* cart_component_iy = c_idx4c + GPU_CART_MAX; - const int16_t* cart_component_iz = c_idx4c + GPU_CART_MAX * 2; - const int16_t* cart_component_jx = c_idx4c + GPU_CART_MAX * 3; - const int16_t* cart_component_jy = c_idx4c + GPU_CART_MAX * 4; - const int16_t* cart_component_jz = c_idx4c + GPU_CART_MAX * 5; + const int *idx = c_idx; + const int *idy = c_idx + TOT_NF; + const int *idz = c_idx + TOT_NF * 2; const int g_size = NROOTS * (i_l + 1) * (j_l + 1); const double* __restrict__ gx = g; @@ -106,14 +107,21 @@ static void GINTwrite_int3c1e_charge_contracted(const double* g, double* local_o for (int j = 0; j < (j_l + 1) * (j_l + 2) / 2; j++) { for (int i = 0; i < (i_l + 1) * (i_l + 2) / 2; i++) { - const int ix = cart_component_ix[i] + cart_component_jx[j] * (i_l+1); - const int iy = cart_component_iy[i] + cart_component_jy[j] * (i_l+1); - const int iz = cart_component_iz[i] + cart_component_jz[j] * (i_l+1); + const int loc_j = c_l_locs[j_l] + j; + const int loc_i = c_l_locs[i_l] + i; + + int ix = idx[loc_i] + idx[loc_j] * (i_l + 1); + int iy = idy[loc_i] + idy[loc_j] * (i_l + 1); + int iz = idz[loc_i] + idz[loc_j] * (i_l + 1); + + ix = ix * NROOTS; + iy = iy * NROOTS; + iz = iz * NROOTS; double eri = 0; #pragma unroll for (int i_root = 0; i_root < NROOTS; i_root++) { - eri += gx[ix * NROOTS + i_root] * gy[iy * NROOTS + i_root] * gz[iz * NROOTS + i_root]; + eri += gx[ix + i_root] * gy[iy + i_root] * gz[iz + i_root]; } local_output[i + j * ((i_l + 1) * (i_l + 2) / 2)] += eri * prefactor; } diff --git a/gpu4pyscf/lib/gint/g3c2e.cu b/gpu4pyscf/lib/gint/g3c2e.cu index ff993aec..bda68542 100644 --- a/gpu4pyscf/lib/gint/g3c2e.cu +++ b/gpu4pyscf/lib/gint/g3c2e.cu @@ -18,49 +18,35 @@ template __global__ void GINTfill_int3c2e_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; double g[GSIZE_INT3C]; - int ij, kl; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; + GINTmemset_int3c2e(envs, eri, ish, jsh, ksh); - for (ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { - for (kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { + for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { + GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, ksh, ij, kl); GINTwrite_int3c2e_direct(envs, eri, g, ish, jsh, ksh); } } } @@ -68,108 +54,105 @@ void GINTfill_int3c2e_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets o __global__ static void GINTfill_int3c2e_kernel0000(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - double norm = envs.fac; - double omega = envs.omega; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const double norm = envs.fac; + const double omega = envs.omega; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; double* __restrict__ a12 = c_bpcache.a12; double* __restrict__ e12 = c_bpcache.e12; double* __restrict__ x12 = c_bpcache.x12; double* __restrict__ y12 = c_bpcache.y12; double* __restrict__ z12 = c_bpcache.z12; - int ij, kl; + double gout0 = 0; - for (ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { - for (kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - double aij = a12[ij]; - double eij = e12[ij]; - double xij = x12[ij]; - double yij = y12[ij]; - double zij = z12[ij]; - double akl = a12[kl]; - double ekl = e12[kl]; - double xkl = x12[kl]; - double ykl = y12[kl]; - double zkl = z12[kl]; - double xijxkl = xij - xkl; - double yijykl = yij - ykl; - double zijzkl = zij - zkl; - double aijkl = aij + akl; - double a1 = aij * akl; + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { + for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { + const double aij = a12[ij]; + const double eij = e12[ij]; + const double xij = x12[ij]; + const double yij = y12[ij]; + const double zij = z12[ij]; + const double akl = a12[kl]; + const double ekl = e12[kl]; + const double xkl = x12[kl]; + const double ykl = y12[kl]; + const double zkl = z12[kl]; + const double xijxkl = xij - xkl; + const double yijykl = yij - ykl; + const double zijzkl = zij - zkl; + const double aijkl = aij + akl; + const double a1 = aij * akl; double a0 = a1 / aijkl; - double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; + const double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; a0 *= theta; - double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); + const double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); double fac = norm * eij * ekl * sqrt(a0 / (a1 * a1 * a1)); if (x > 3.e-7) { - double tt = sqrt(x); - double fmt0 = SQRTPIE4 / tt * erf(tt); + const double tt = sqrt(x); + const double fmt0 = SQRTPIE4 / tt * erf(tt); fac *= fmt0; } gout0 += fac; } } - size_t jstride = eri.stride_j; - size_t kstride = eri.stride_k; - size_t lstride = eri.stride_l; + const size_t jstride = eri.stride_j; + const size_t kstride = eri.stride_k; + int *ao_loc = c_bpcache.ao_loc; - int i0 = ao_loc[ish] - eri.ao_offsets_i; - int j0 = ao_loc[jsh] - eri.ao_offsets_j; - int k0 = ao_loc[ksh] - eri.ao_offsets_k; - int l0 = ao_loc[lsh] - eri.ao_offsets_l; - eri.data[l0*lstride+k0*kstride+j0*jstride+i0] = gout0; - //eri.data[l0*lstride+k0*kstride+i0*jstride+j0] = gout0; + const int i0 = ao_loc[ish] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh] - eri.ao_offsets_k; + eri.data[k0*kstride+j0*jstride+i0] = gout0; } __global__ static void GINTfill_int3c2e_kernel0010(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - double norm = envs.fac; - double omega = envs.omega; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const double norm = envs.fac; + const double omega = envs.omega; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; double* __restrict__ a12 = c_bpcache.a12; double* __restrict__ e12 = c_bpcache.e12; double* __restrict__ x12 = c_bpcache.x12; double* __restrict__ y12 = c_bpcache.y12; double* __restrict__ z12 = c_bpcache.z12; - int ij, kl; - int prim_ij0, prim_ij1, prim_kl0, prim_kl1; - int nbas = c_bpcache.nbas; + + const int nbas = c_bpcache.nbas; double* __restrict__ bas_x = c_bpcache.bas_coords; double* __restrict__ bas_y = bas_x + nbas; double* __restrict__ bas_z = bas_y + nbas; @@ -177,118 +160,113 @@ static void GINTfill_int3c2e_kernel0010(GINTEnvVars envs, ERITensor eri, BasisPr double gout0 = 0; double gout1 = 0; double gout2 = 0; - double xk = bas_x[ksh]; - double yk = bas_y[ksh]; - double zk = bas_z[ksh]; - prim_ij0 = prim_ij; - prim_ij1 = prim_ij + nprim_ij; - prim_kl0 = prim_kl; - prim_kl1 = prim_kl + nprim_kl; - for (ij = prim_ij0; ij < prim_ij1; ++ij) { - for (kl = prim_kl0; kl < prim_kl1; ++kl) { - double aij = a12[ij]; - double eij = e12[ij]; - double xij = x12[ij]; - double yij = y12[ij]; - double zij = z12[ij]; - double akl = a12[kl]; - double ekl = e12[kl]; - double xkl = x12[kl]; - double ykl = y12[kl]; - double zkl = z12[kl]; - double xijxkl = xij - xkl; - double yijykl = yij - ykl; - double zijzkl = zij - zkl; - double aijkl = aij + akl; - double a1 = aij * akl; + const double xk = bas_x[ksh]; + const double yk = bas_y[ksh]; + const double zk = bas_z[ksh]; + const int prim_ij0 = prim_ij; + const int prim_ij1 = prim_ij + nprim_ij; + const int prim_kl0 = prim_kl; + const int prim_kl1 = prim_kl + nprim_kl; + for (int ij = prim_ij0; ij < prim_ij1; ++ij) { + for (int kl = prim_kl0; kl < prim_kl1; ++kl) { + const double aij = a12[ij]; + const double eij = e12[ij]; + const double xij = x12[ij]; + const double yij = y12[ij]; + const double zij = z12[ij]; + const double akl = a12[kl]; + const double ekl = e12[kl]; + const double xkl = x12[kl]; + const double ykl = y12[kl]; + const double zkl = z12[kl]; + const double xijxkl = xij - xkl; + const double yijykl = yij - ykl; + const double zijzkl = zij - zkl; + const double aijkl = aij + akl; + const double a1 = aij * akl; double a0 = a1 / aijkl; - double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; + const double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; a0 *= theta; - double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); - double fac = norm * eij * ekl * sqrt(a0 / (a1 * a1 * a1)); + const double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); + const double fac = norm * eij * ekl * sqrt(a0 / (a1 * a1 * a1)); double root0, weight0; if (x < 3.e-7) { root0 = 0.5; weight0 = 1.; } else { - double tt = sqrt(x); - double fmt0 = SQRTPIE4 / tt * erf(tt); + const double tt = sqrt(x); + const double fmt0 = SQRTPIE4 / tt * erf(tt); weight0 = fmt0; - double e = exp(-x); - double b = .5 / x; - double fmt1 = b * (fmt0 - e); + const double e = exp(-x); + const double b = .5 / x; + const double fmt1 = b * (fmt0 - e); root0 = fmt1 / (fmt0 - fmt1); } root0 /= root0 + 1 - root0 * theta; - double u2 = a0 * root0; - double tmp4 = .5 / (u2 * aijkl + a1); - double b00 = u2 * tmp4; - double tmp1 = 2 * b00; - double tmp3 = tmp1 * aij; - double c0px = xkl - xk + tmp3 * xijxkl; - double c0py = ykl - yk + tmp3 * yijykl; - double c0pz = zkl - zk + tmp3 * zijzkl; - double g_0 = 1; - double g_1 = c0px; - double g_2 = 1; - double g_3 = c0py; - double g_4 = weight0 * fac; - double g_5 = c0pz * g_4; + const double u2 = a0 * root0; + const double tmp4 = .5 / (u2 * aijkl + a1); + const double b00 = u2 * tmp4; + const double tmp1 = 2 * b00; + const double tmp3 = tmp1 * aij; + const double c0px = xkl - xk + tmp3 * xijxkl; + const double c0py = ykl - yk + tmp3 * yijykl; + const double c0pz = zkl - zk + tmp3 * zijzkl; + const double g_0 = 1; + const double g_1 = c0px; + const double g_2 = 1; + const double g_3 = c0py; + const double g_4 = weight0 * fac; + const double g_5 = c0pz * g_4; gout0 += g_1 * g_2 * g_4; gout1 += g_0 * g_3 * g_4; gout2 += g_0 * g_2 * g_5; } } - size_t jstride = eri.stride_j; - size_t kstride = eri.stride_k; - size_t lstride = eri.stride_l; + const size_t jstride = eri.stride_j; + const size_t kstride = eri.stride_k; + int *ao_loc = c_bpcache.ao_loc; - int i0 = ao_loc[ish] - eri.ao_offsets_i; - int j0 = ao_loc[jsh] - eri.ao_offsets_j; - int k0 = ao_loc[ksh] - eri.ao_offsets_k; - int l0 = ao_loc[lsh] - eri.ao_offsets_l; - double* __restrict__ eri_ij = eri.data + l0*lstride+k0*kstride+j0*jstride+i0; - //double* __restrict__ eri_ji = eri.data + l0*lstride+k0*kstride+i0*jstride+j0; + const int i0 = ao_loc[ish] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh] - eri.ao_offsets_k; + double* __restrict__ eri_ij = eri.data + k0*kstride+j0*jstride+i0; + eri_ij[0] = gout0; - //eri_ji[0] = gout0; eri_ij[1*kstride] = gout1; - //eri_ji[1*kstride] = gout1; eri_ij[2*kstride] = gout2; - //eri_ji[2*kstride] = gout2; } __global__ static void GINTfill_int3c2e_kernel1000(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - double norm = envs.fac; - double omega = envs.omega; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const double norm = envs.fac; + const double omega = envs.omega; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; double* __restrict__ a12 = c_bpcache.a12; double* __restrict__ e12 = c_bpcache.e12; double* __restrict__ x12 = c_bpcache.x12; double* __restrict__ y12 = c_bpcache.y12; double* __restrict__ z12 = c_bpcache.z12; - int ij, kl; - int prim_ij0, prim_ij1, prim_kl0, prim_kl1; - int nbas = c_bpcache.nbas; + + const int nbas = c_bpcache.nbas; double* __restrict__ bas_x = c_bpcache.bas_coords; double* __restrict__ bas_y = bas_x + nbas; double* __restrict__ bas_z = bas_y + nbas; @@ -296,79 +274,76 @@ static void GINTfill_int3c2e_kernel1000(GINTEnvVars envs, ERITensor eri, BasisPr double gout0 = 0; double gout1 = 0; double gout2 = 0; - double xi = bas_x[ish]; - double yi = bas_y[ish]; - double zi = bas_z[ish]; - prim_ij0 = prim_ij; - prim_ij1 = prim_ij + nprim_ij; - prim_kl0 = prim_kl; - prim_kl1 = prim_kl + nprim_kl; - for (ij = prim_ij0; ij < prim_ij1; ++ij) { - for (kl = prim_kl0; kl < prim_kl1; ++kl) { - double aij = a12[ij]; - double eij = e12[ij]; - double xij = x12[ij]; - double yij = y12[ij]; - double zij = z12[ij]; - double akl = a12[kl]; - double ekl = e12[kl]; - double xkl = x12[kl]; - double ykl = y12[kl]; - double zkl = z12[kl]; - double xijxkl = xij - xkl; - double yijykl = yij - ykl; - double zijzkl = zij - zkl; - double aijkl = aij + akl; - double a1 = aij * akl; + const double xi = bas_x[ish]; + const double yi = bas_y[ish]; + const double zi = bas_z[ish]; + const int prim_ij0 = prim_ij; + const int prim_ij1 = prim_ij + nprim_ij; + const int prim_kl0 = prim_kl; + const int prim_kl1 = prim_kl + nprim_kl; + for (int ij = prim_ij0; ij < prim_ij1; ++ij) { + for (int kl = prim_kl0; kl < prim_kl1; ++kl) { + const double aij = a12[ij]; + const double eij = e12[ij]; + const double xij = x12[ij]; + const double yij = y12[ij]; + const double zij = z12[ij]; + const double akl = a12[kl]; + const double ekl = e12[kl]; + const double xkl = x12[kl]; + const double ykl = y12[kl]; + const double zkl = z12[kl]; + const double xijxkl = xij - xkl; + const double yijykl = yij - ykl; + const double zijzkl = zij - zkl; + const double aijkl = aij + akl; + const double a1 = aij * akl; double a0 = a1 / aijkl; - double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; + const double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; a0 *= theta; - double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); - double fac = eij * ekl * sqrt(a0 / (a1 * a1 * a1)); + const double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); + const double fac = eij * ekl * sqrt(a0 / (a1 * a1 * a1)); double root0, weight0; if (x < 3.e-7) { root0 = 0.5; weight0 = 1.; } else { - double tt = sqrt(x); - double fmt0 = SQRTPIE4 / tt * erf(tt); + const double tt = sqrt(x); + const double fmt0 = SQRTPIE4 / tt * erf(tt); weight0 = fmt0; - double e = exp(-x); - double b = .5 / x; - double fmt1 = b * (fmt0 - e); + const double e = exp(-x); + const double b = .5 / x; + const double fmt1 = b * (fmt0 - e); root0 = fmt1 / (fmt0 - fmt1); } root0 /= root0 + 1 - root0 * theta; - double u2 = a0 * root0; - double tmp2 = akl * u2 / (u2 * aijkl + a1);; - double c00x = xij - xi - tmp2 * xijxkl; - double c00y = yij - yi - tmp2 * yijykl; - double c00z = zij - zi - tmp2 * zijzkl; - double g_0 = 1; - double g_1 = c00x; - double g_2 = 1; - double g_3 = c00y; - double g_4 = norm * fac * weight0; - double g_5 = g_4 * c00z; + const double u2 = a0 * root0; + const double tmp2 = akl * u2 / (u2 * aijkl + a1);; + const double c00x = xij - xi - tmp2 * xijxkl; + const double c00y = yij - yi - tmp2 * yijykl; + const double c00z = zij - zi - tmp2 * zijzkl; + const double g_0 = 1; + const double g_1 = c00x; + const double g_2 = 1; + const double g_3 = c00y; + const double g_4 = norm * fac * weight0; + const double g_5 = g_4 * c00z; gout0 += g_1 * g_2 * g_4; gout1 += g_0 * g_3 * g_4; gout2 += g_0 * g_2 * g_5; } } - size_t jstride = eri.stride_j; - size_t kstride = eri.stride_k; - size_t lstride = eri.stride_l; + const size_t jstride = eri.stride_j; + const size_t kstride = eri.stride_k; + int *ao_loc = c_bpcache.ao_loc; - int i0 = ao_loc[ish] - eri.ao_offsets_i; - int j0 = ao_loc[jsh] - eri.ao_offsets_j; - int k0 = ao_loc[ksh] - eri.ao_offsets_k; - int l0 = ao_loc[lsh] - eri.ao_offsets_l; - double* __restrict__ eri_ij = eri.data + l0*lstride+k0*kstride+j0*jstride+i0; - //double* __restrict__ eri_ji = eri.data + l0*lstride+k0*kstride+i0*jstride+j0; + const int i0 = ao_loc[ish] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh] - eri.ao_offsets_k; + + double* __restrict__ eri_ij = eri.data + k0*kstride+j0*jstride+i0; + eri_ij[0] = gout0; - //eri_ji[0] = gout0; eri_ij[1] = gout1; - //eri_ji[1*jstride] = gout1; eri_ij[2] = gout2; - //eri_ji[2*jstride] = gout2; } diff --git a/gpu4pyscf/lib/gint/g3c2e_ip1.cu b/gpu4pyscf/lib/gint/g3c2e_ip1.cu index ab5f92ea..4b3d6ba4 100644 --- a/gpu4pyscf/lib/gint/g3c2e_ip1.cu +++ b/gpu4pyscf/lib/gint/g3c2e_ip1.cu @@ -18,108 +18,89 @@ template __global__ void GINTfill_int3c2e_ip1_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + double* __restrict__ exp = c_bpcache.a1; constexpr int LI_CEIL = LI + 1; constexpr int NROOTS = (LI_CEIL+LJ+LK)/2 + 1; constexpr int GSIZE = 3 * NROOTS * (LI_CEIL+1)*(LJ+1)*(LK+1); double g[2*GSIZE]; - double *f = g + GSIZE; - - int ij, kl; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } - for (ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { - for (kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + double * __restrict__ f = g + GSIZE; + + constexpr int nfi = (LI+1)*(LI+2)/2; + constexpr int nfj = (LJ+1)*(LJ+2)/2; + constexpr int nfk = (LK+1)*(LK+2)/2; + double gout[3*nfi*nfj*nfk] = {0}; + + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; + + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { + for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { + GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, ksh, ij, kl); double ai2 = -2.0*exp[ij]; GINTnabla1i_2e(envs, f, g, ai2); - GINTwrite_int3c2e_ip_direct(envs, eri, f, g, ish, jsh, ksh); + //GINTwrite_int3c2e_ip_direct(envs, eri, f, g, ish, jsh, ksh); + GINTgout3c2e_ip(envs, gout, f, g); } } + GINTwrite_int3c2e_ip(eri, gout, as_ish, as_jsh, ksh); } // General version template __global__ void GINTfill_int3c2e_ip1_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + double* __restrict__ exp = c_bpcache.a1; double g[2*GSIZE]; - double *f = g + GSIZE; - - int ij, kl; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } - for (ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { - for (kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + double * __restrict__ f = g + GSIZE; + + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; + + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { + for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { + GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, ksh, ij, kl); double ai2 = -2.0*exp[ij]; GINTnabla1i_2e(envs, f, g, ai2, envs.i_l, envs.j_l, envs.k_l); GINTwrite_int3c2e_ip_direct(envs, eri, f, g, ish, jsh, ksh); @@ -129,35 +110,34 @@ void GINTfill_int3c2e_ip1_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffse __global__ static void GINTfill_int3c2e_ip1_kernel000(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - double norm = envs.fac; - double omega = envs.omega; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const double norm = envs.fac; + const double omega = envs.omega; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; double* __restrict__ a12 = c_bpcache.a12; double* __restrict__ e12 = c_bpcache.e12; double* __restrict__ x12 = c_bpcache.x12; double* __restrict__ y12 = c_bpcache.y12; double* __restrict__ z12 = c_bpcache.z12; double* __restrict__ a1 = c_bpcache.a1; - int ij, kl; - int prim_ij0, prim_ij1, prim_kl0, prim_kl1; - int nbas = c_bpcache.nbas; + + const int nbas = c_bpcache.nbas; double* __restrict__ bas_x = c_bpcache.bas_coords; double* __restrict__ bas_y = bas_x + nbas; double* __restrict__ bas_z = bas_y + nbas; @@ -165,78 +145,78 @@ static void GINTfill_int3c2e_ip1_kernel000(GINTEnvVars envs, ERITensor eri, Basi double gout0 = 0; double gout1 = 0; double gout2 = 0; - double xi = bas_x[ish]; - double yi = bas_y[ish]; - double zi = bas_z[ish]; - prim_ij0 = prim_ij; - prim_ij1 = prim_ij + nprim_ij; - prim_kl0 = prim_kl; - prim_kl1 = prim_kl + nprim_kl; - for (ij = prim_ij0; ij < prim_ij1; ++ij) { - for (kl = prim_kl0; kl < prim_kl1; ++kl) { - double ai2 = -2.0*a1[ij]; - double aij = a12[ij]; - double eij = e12[ij]; - double xij = x12[ij]; - double yij = y12[ij]; - double zij = z12[ij]; - double akl = a12[kl]; - double ekl = e12[kl]; - double xkl = x12[kl]; - double ykl = y12[kl]; - double zkl = z12[kl]; - double xijxkl = xij - xkl; - double yijykl = yij - ykl; - double zijzkl = zij - zkl; - double aijkl = aij + akl; - double a1 = aij * akl; + const double xi = bas_x[ish]; + const double yi = bas_y[ish]; + const double zi = bas_z[ish]; + const int prim_ij0 = prim_ij; + const int prim_ij1 = prim_ij + nprim_ij; + const int prim_kl0 = prim_kl; + const int prim_kl1 = prim_kl + nprim_kl; + for (int ij = prim_ij0; ij < prim_ij1; ++ij) { + for (int kl = prim_kl0; kl < prim_kl1; ++kl) { + const double ai2 = -2.0*a1[ij]; + const double aij = a12[ij]; + const double eij = e12[ij]; + const double xij = x12[ij]; + const double yij = y12[ij]; + const double zij = z12[ij]; + const double akl = a12[kl]; + const double ekl = e12[kl]; + const double xkl = x12[kl]; + const double ykl = y12[kl]; + const double zkl = z12[kl]; + const double xijxkl = xij - xkl; + const double yijykl = yij - ykl; + const double zijzkl = zij - zkl; + const double aijkl = aij + akl; + const double a1 = aij * akl; double a0 = a1 / aijkl; - double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; + const double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; a0 *= theta; - double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); - double fac = eij * ekl * sqrt(a0 / (a1 * a1 * a1)); + const double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); + const double fac = eij * ekl * sqrt(a0 / (a1 * a1 * a1)); double root0, weight0; if (x < 3.e-7) { root0 = 0.5; weight0 = 1.; } else { - double tt = sqrt(x); - double fmt0 = SQRTPIE4 / tt * erf(tt); + const double tt = sqrt(x); + const double fmt0 = SQRTPIE4 / tt * erf(tt); weight0 = fmt0; - double e = exp(-x); - double b = .5 / x; - double fmt1 = b * (fmt0 - e); + const double e = exp(-x); + const double b = .5 / x; + const double fmt1 = b * (fmt0 - e); root0 = fmt1 / (fmt0 - fmt1); } root0 /= root0 + 1 - root0 * theta; - double u2 = a0 * root0; - double tmp2 = akl * u2 / (u2 * aijkl + a1);; - double c00x = xij - xi - tmp2 * xijxkl; - double c00y = yij - yi - tmp2 * yijykl; - double c00z = zij - zi - tmp2 * zijzkl; - double g_0 = 1; - double g_1 = c00x; - double g_2 = 1; - double g_3 = c00y; - double g_4 = norm * fac * weight0; - double g_5 = g_4 * c00z; - - double f_1 = ai2 * g_1; - double f_3 = ai2 * g_3; - double f_5 = ai2 * g_5; + const double u2 = a0 * root0; + const double tmp2 = akl * u2 / (u2 * aijkl + a1);; + const double c00x = xij - xi - tmp2 * xijxkl; + const double c00y = yij - yi - tmp2 * yijykl; + const double c00z = zij - zi - tmp2 * zijzkl; + const double g_0 = 1; + const double g_1 = c00x; + const double g_2 = 1; + const double g_3 = c00y; + const double g_4 = norm * fac * weight0; + const double g_5 = g_4 * c00z; + + const double f_1 = ai2 * g_1; + const double f_3 = ai2 * g_3; + const double f_5 = ai2 * g_5; gout0 += f_1 * g_2 * g_4; gout1 += g_0 * f_3 * g_4; gout2 += g_0 * g_2 * f_5; } } - size_t jstride = eri.stride_j; - size_t kstride = eri.stride_k; - size_t lstride = eri.stride_l; + const size_t jstride = eri.stride_j; + const size_t kstride = eri.stride_k; + const size_t lstride = eri.stride_l; int *ao_loc = c_bpcache.ao_loc; - int i0 = ao_loc[ish] - eri.ao_offsets_i; - int j0 = ao_loc[jsh] - eri.ao_offsets_j; - int k0 = ao_loc[ksh] - eri.ao_offsets_k; + const int i0 = ao_loc[ish] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh] - eri.ao_offsets_k; double* __restrict__ eri_ij = eri.data + k0*kstride+j0*jstride+i0; diff --git a/gpu4pyscf/lib/gint/g3c2e_ip1ip2.cu b/gpu4pyscf/lib/gint/g3c2e_ip1ip2.cu index 0f5c6254..8bbaec4e 100644 --- a/gpu4pyscf/lib/gint/g3c2e_ip1ip2.cu +++ b/gpu4pyscf/lib/gint/g3c2e_ip1ip2.cu @@ -18,27 +18,26 @@ template __global__ void GINTfill_int3c2e_ip1ip2_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; double* __restrict__ exp_bra = c_bpcache.a1; constexpr int LI_CEIL = LI + 1; @@ -47,88 +46,70 @@ void GINTfill_int3c2e_ip1ip2_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOf constexpr int GSIZE = 3 * NROOTS * (LI_CEIL+1)*(LJ+1)*(LK_CEIL+1); double g0[4*GSIZE]; - double *g1 = g0 + GSIZE; - double *g2 = g1 + GSIZE; - double *g3 = g2 + GSIZE; - - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + double * __restrict__ g1 = g0 + GSIZE; + double * __restrict__ g2 = g1 + GSIZE; + double * __restrict__ g3 = g2 + GSIZE; + + constexpr int nfi = (LI+1)*(LI+2)/2; + constexpr int nfj = (LJ+1)*(LJ+2)/2; + constexpr int nfk = (LK+1)*(LK+2)/2; + double gout[9*nfi*nfj*nfk] = {0}; + + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, ksh, ij, kl); - double ai2 = -2.0*exp_bra[ij]; - double ak2 = -2.0*exp_bra[kl]; + const double ai2 = -2.0*exp_bra[ij]; + const double ak2 = -2.0*exp_bra[kl]; GINTnabla1k_2e(envs, g1, g0, ak2); GINTnabla1i_2e(envs, g2, g0, ai2); GINTnabla1i_2e(envs, g3, g1, ai2); - GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g2, g3, ish, jsh, ksh); + //GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g2, g3, ish, jsh, ksh); + GINTgout3c2e_ipip(envs, gout, g0, g1, g2, g3); } } + GINTwrite_int3c2e_ipip(eri, gout, as_ish, as_jsh, ksh); } // General version template __global__ void GINTfill_int3c2e_ip1ip2_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; double g0[4*GSIZE]; - double *g1 = g0 + GSIZE; - double *g2 = g1 + GSIZE; - double *g3 = g2 + GSIZE; + double * __restrict__ g1 = g0 + GSIZE; + double * __restrict__ g2 = g1 + GSIZE; + double * __restrict__ g3 = g2 + GSIZE; double* __restrict__ exp_bra = c_bpcache.a1; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, ksh, ij, kl); double ai2 = -2.0*exp_bra[ij]; double ak2 = -2.0*exp_bra[kl]; @@ -138,3 +119,161 @@ void GINTfill_int3c2e_ip1ip2_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOf GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g2, g3, ish, jsh, ksh); } } } + + +__global__ +static void GINTfill_int3c2e_ip1ip2_kernel000(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) +{ + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { + return; + } + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const double norm = envs.fac; + const double omega = envs.omega; + int *bas_pair2bra = c_bpcache.bas_pair2bra; + int *bas_pair2ket = c_bpcache.bas_pair2ket; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + double* __restrict__ exp_bra = c_bpcache.a1; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + double* __restrict__ a12 = c_bpcache.a12; + double* __restrict__ e12 = c_bpcache.e12; + double* __restrict__ x12 = c_bpcache.x12; + double* __restrict__ y12 = c_bpcache.y12; + double* __restrict__ z12 = c_bpcache.z12; + + const int nbas = c_bpcache.nbas; + double* __restrict__ bas_x = c_bpcache.bas_coords; + double* __restrict__ bas_y = bas_x + nbas; + double* __restrict__ bas_z = bas_y + nbas; + + double gxx = 0; + double gxy = 0; + double gxz = 0; + double gyx = 0; + double gyy = 0; + double gyz = 0; + double gzx = 0; + double gzy = 0; + double gzz = 0; + const double xi = bas_x[ish]; + const double yi = bas_y[ish]; + const double zi = bas_z[ish]; + const double xk = bas_x[ksh]; + const double yk = bas_y[ksh]; + const double zk = bas_z[ksh]; + const int prim_ij0 = prim_ij; + const int prim_ij1 = prim_ij + nprim_ij; + const int prim_kl0 = prim_kl; + const int prim_kl1 = prim_kl + nprim_kl; + for (int ij = prim_ij0; ij < prim_ij1; ++ij) { + for (int kl = prim_kl0; kl < prim_kl1; ++kl) { + const double aij = a12[ij]; + const double eij = e12[ij]; + const double xij = x12[ij]; + const double yij = y12[ij]; + const double zij = z12[ij]; + const double akl = a12[kl]; + const double ekl = e12[kl]; + const double xkl = x12[kl]; + const double ykl = y12[kl]; + const double zkl = z12[kl]; + const double xijxkl = xij - xkl; + const double yijykl = yij - ykl; + const double zijzkl = zij - zkl; + const double aijkl = aij + akl; + const double a1 = aij * akl; + double a0 = a1 / aijkl; + const double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; + a0 *= theta; + const double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); + const double fac = norm * eij * ekl * sqrt(a0 / (a1 * a1 * a1)); + //double fac = norm * eij * ekl / (sqrt(aijkl) * a1); + + const double ai2 = -2.0*exp_bra[ij]; + const double ak2 = -2.0*exp_bra[kl]; + + double rw[4]; + GINTrys_root<2>(x, rw); + GINTscale_u<2>(rw, theta); + for (int irys = 0; irys < 2; ++irys) { + const double root0 = rw[irys]; + const double weight0 = rw[irys+2]; + const double u2 = a0 * root0; + const double tmp4 = .5 / (u2 * aijkl + a1); + const double b00 = u2 * tmp4; + const double tmp1 = 2 * b00; + const double tmp2 = tmp1 * akl; + const double c00x = xij - xi - tmp2 * xijxkl; + const double c00y = yij - yi - tmp2 * yijykl; + const double c00z = zij - zi - tmp2 * zijzkl; + const double tmp3 = tmp1 * aij; + const double c0px = xkl - xk + tmp3 * xijxkl; + const double c0py = ykl - yk + tmp3 * yijykl; + const double c0pz = zkl - zk + tmp3 * zijzkl; + const double g_0 = 1; + const double g_1 = c00x; + const double g_2 = c0px; + const double g_3 = c0px * c00x + b00; + const double g_4 = 1; + const double g_5 = c00y; + const double g_6 = c0py; + const double g_7 = c0py * c00y + b00; + const double g_8 = weight0 * fac; + const double g_9 = c00z * g_8; + const double g_10 = c0pz * g_8; + const double g_11 = b00 * g_8 + c0pz * g_9; + + const double dg_3 = ai2 * ak2 * g_3; + const double dg_2 = ak2 * g_1; + const double dg_1 = ai2 * g_2; + + const double dg_7 = ai2 * ak2 * g_7; + const double dg_6 = ak2 * g_5; + const double dg_5 = ai2 * g_6; + + const double dg_11 = ai2 * ak2 * g_11; + const double dg_10 = ak2 * g_9; + const double dg_9 = ai2 * g_10; + + gxx += dg_3 * g_4 * g_8; + gxy += dg_2 * dg_5 * g_8; + gxz += dg_2 * g_4 * dg_9; + gyx += dg_1 * dg_6 * g_8; + gyy += g_0 * dg_7 * g_8; + gyz += g_0 * dg_6 * dg_9; + gzx += dg_1 * g_4 * dg_10; + gzy += g_0 * dg_5 * dg_10; + gzz += g_0 * g_4 * dg_11; + } + } } + + const int jstride = eri.stride_j; + const int kstride = eri.stride_k; + const int lstride = eri.stride_l; + int *ao_loc = c_bpcache.ao_loc; + const int i0 = ao_loc[ish] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh] - eri.ao_offsets_k; + + double* __restrict__ eri_ij = eri.data + k0*kstride+j0*jstride+i0; + + eri_ij[0*lstride] = gxx; + eri_ij[1*lstride] = gxy; + eri_ij[2*lstride] = gxz; + eri_ij[3*lstride] = gyx; + eri_ij[4*lstride] = gyy; + eri_ij[5*lstride] = gyz; + eri_ij[6*lstride] = gzx; + eri_ij[7*lstride] = gzy; + eri_ij[8*lstride] = gzz; +} \ No newline at end of file diff --git a/gpu4pyscf/lib/gint/g3c2e_ip2.cu b/gpu4pyscf/lib/gint/g3c2e_ip2.cu index 4b177e93..a5ea5d76 100644 --- a/gpu4pyscf/lib/gint/g3c2e_ip2.cu +++ b/gpu4pyscf/lib/gint/g3c2e_ip2.cu @@ -18,58 +18,52 @@ template __global__ void GINTfill_int3c2e_ip2_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; - int *bas_pair2bra = c_bpcache.bas_pair2bra; - int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const int *bas_pair2bra = c_bpcache.bas_pair2bra; + const int *bas_pair2ket = c_bpcache.bas_pair2ket; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + double* __restrict__ exp = c_bpcache.a1; constexpr int LK_CEIL = LK + 1; constexpr int NROOTS = (LI+LJ+LK_CEIL)/2 + 1; constexpr int GSIZE = 3 * NROOTS * (LI+1)*(LJ+1)*(LK_CEIL+1); double g[2*GSIZE]; - double *f = g + GSIZE; - - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + double * __restrict__ f = g + GSIZE; + + constexpr int nfi = (LI+1)*(LI+2)/2; + constexpr int nfj = (LJ+1)*(LJ+2)/2; + constexpr int nfk = (LK+1)*(LK+2)/2; + double gout[3*nfi*nfj*nfk] = {0}; + + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); - double ak2 = -2.0*exp[kl]; + GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, ksh, ij, kl); + const double ak2 = -2.0*exp[kl]; GINTnabla1k_2e(envs, f, g, ak2); - GINTwrite_int3c2e_ip_direct(envs, eri, f, g, ish, jsh, ksh); + //GINTwrite_int3c2e_ip_direct(envs, eri, f, g, ish, jsh, ksh); + GINTgout3c2e_ip(envs, gout, f, g); } } + GINTwrite_int3c2e_ip(eri, gout, as_ish, as_jsh, ksh); } @@ -77,52 +71,38 @@ void GINTfill_int3c2e_ip2_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffse template __global__ void GINTfill_int3c2e_ip2_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + double* __restrict__ exp = c_bpcache.a1; double g[2*GSIZE]; - double *f = g + GSIZE; - - int ij, kl; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + double * __restrict__ f = g + GSIZE; + + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; - for (ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { - for (kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); - double ak2 = -2.0*exp[kl]; + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { + for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { + GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, ksh, ij, kl); + const double ak2 = -2.0*exp[kl]; GINTnabla1k_2e(envs, f, g, ak2, envs.i_l, envs.j_l, envs.k_l); GINTwrite_int3c2e_ip_direct(envs, eri, f, g, ish, jsh, ksh); } } @@ -131,35 +111,34 @@ void GINTfill_int3c2e_ip2_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffse __global__ static void GINTfill_int3c2e_ip2_kernel000(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - double norm = envs.fac; - double omega = envs.omega; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const double norm = envs.fac; + const double omega = envs.omega; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; double* __restrict__ a12 = c_bpcache.a12; double* __restrict__ e12 = c_bpcache.e12; double* __restrict__ x12 = c_bpcache.x12; double* __restrict__ y12 = c_bpcache.y12; double* __restrict__ z12 = c_bpcache.z12; double* __restrict__ a1 = c_bpcache.a1; - int ij, kl; - int prim_ij0, prim_ij1, prim_kl0, prim_kl1; - int nbas = c_bpcache.nbas; + + const int nbas = c_bpcache.nbas; double* __restrict__ bas_x = c_bpcache.bas_coords; double* __restrict__ bas_y = bas_x + nbas; double* __restrict__ bas_z = bas_y + nbas; @@ -167,68 +146,68 @@ static void GINTfill_int3c2e_ip2_kernel000(GINTEnvVars envs, ERITensor eri, Basi double gout0 = 0; double gout1 = 0; double gout2 = 0; - double xk = bas_x[ksh]; - double yk = bas_y[ksh]; - double zk = bas_z[ksh]; - prim_ij0 = prim_ij; - prim_ij1 = prim_ij + nprim_ij; - prim_kl0 = prim_kl; - prim_kl1 = prim_kl + nprim_kl; - for (ij = prim_ij0; ij < prim_ij1; ++ij) { - for (kl = prim_kl0; kl < prim_kl1; ++kl) { - double ak2 = -2.0*a1[kl]; - double aij = a12[ij]; - double eij = e12[ij]; - double xij = x12[ij]; - double yij = y12[ij]; - double zij = z12[ij]; - double akl = a12[kl]; - double ekl = e12[kl]; - double xkl = x12[kl]; - double ykl = y12[kl]; - double zkl = z12[kl]; - double xijxkl = xij - xkl; - double yijykl = yij - ykl; - double zijzkl = zij - zkl; - double aijkl = aij + akl; - double a1 = aij * akl; + const double xk = bas_x[ksh]; + const double yk = bas_y[ksh]; + const double zk = bas_z[ksh]; + const int prim_ij0 = prim_ij; + const int prim_ij1 = prim_ij + nprim_ij; + const int prim_kl0 = prim_kl; + const int prim_kl1 = prim_kl + nprim_kl; + for (int ij = prim_ij0; ij < prim_ij1; ++ij) { + for (int kl = prim_kl0; kl < prim_kl1; ++kl) { + const double ak2 = -2.0*a1[kl]; + const double aij = a12[ij]; + const double eij = e12[ij]; + const double xij = x12[ij]; + const double yij = y12[ij]; + const double zij = z12[ij]; + const double akl = a12[kl]; + const double ekl = e12[kl]; + const double xkl = x12[kl]; + const double ykl = y12[kl]; + const double zkl = z12[kl]; + const double xijxkl = xij - xkl; + const double yijykl = yij - ykl; + const double zijzkl = zij - zkl; + const double aijkl = aij + akl; + const double a1 = aij * akl; double a0 = a1 / aijkl; - double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; + const double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; a0 *= theta; - double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); - double fac = norm * eij * ekl * sqrt(a0 / (a1 * a1 * a1)); + const double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); + const double fac = norm * eij * ekl * sqrt(a0 / (a1 * a1 * a1)); double root0, weight0; if (x < 3.e-7) { root0 = 0.5; weight0 = 1.; } else { - double tt = sqrt(x); - double fmt0 = SQRTPIE4 / tt * erf(tt); + const double tt = sqrt(x); + const double fmt0 = SQRTPIE4 / tt * erf(tt); weight0 = fmt0; - double e = exp(-x); - double b = .5 / x; - double fmt1 = b * (fmt0 - e); + const double e = exp(-x); + const double b = .5 / x; + const double fmt1 = b * (fmt0 - e); root0 = fmt1 / (fmt0 - fmt1); } root0 /= root0 + 1 - root0 * theta; - double u2 = a0 * root0; - double tmp4 = .5 / (u2 * aijkl + a1); - double b00 = u2 * tmp4; - double tmp1 = 2 * b00; - double tmp3 = tmp1 * aij; - double c0px = xkl - xk + tmp3 * xijxkl; - double c0py = ykl - yk + tmp3 * yijykl; - double c0pz = zkl - zk + tmp3 * zijzkl; - double g_0 = 1; - double g_1 = c0px; - double g_2 = 1; - double g_3 = c0py; - double g_4 = weight0 * fac; - double g_5 = c0pz * g_4; - - double f_1 = ak2 * g_1; - double f_3 = ak2 * g_3; - double f_5 = ak2 * g_5; + const double u2 = a0 * root0; + const double tmp4 = .5 / (u2 * aijkl + a1); + const double b00 = u2 * tmp4; + const double tmp1 = 2 * b00; + const double tmp3 = tmp1 * aij; + const double c0px = xkl - xk + tmp3 * xijxkl; + const double c0py = ykl - yk + tmp3 * yijykl; + const double c0pz = zkl - zk + tmp3 * zijzkl; + const double g_0 = 1; + const double g_1 = c0px; + const double g_2 = 1; + const double g_3 = c0py; + const double g_4 = weight0 * fac; + const double g_5 = c0pz * g_4; + + const double f_1 = ak2 * g_1; + const double f_3 = ak2 * g_3; + const double f_5 = ak2 * g_5; gout0 += f_1 * g_2 * g_4; gout1 += g_0 * f_3 * g_4; @@ -236,13 +215,13 @@ static void GINTfill_int3c2e_ip2_kernel000(GINTEnvVars envs, ERITensor eri, Basi } } - size_t jstride = eri.stride_j; - size_t kstride = eri.stride_k; - size_t lstride = eri.stride_l; + const size_t jstride = eri.stride_j; + const size_t kstride = eri.stride_k; + const size_t lstride = eri.stride_l; int *ao_loc = c_bpcache.ao_loc; - int i0 = ao_loc[ish] - eri.ao_offsets_i; - int j0 = ao_loc[jsh] - eri.ao_offsets_j; - int k0 = ao_loc[ksh] - eri.ao_offsets_k; + const int i0 = ao_loc[ish] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh] - eri.ao_offsets_k; double* __restrict__ eri_ij = eri.data + k0*kstride+j0*jstride+i0; diff --git a/gpu4pyscf/lib/gint/g3c2e_ipip1.cu b/gpu4pyscf/lib/gint/g3c2e_ipip1.cu index 645d0f1e..a8c8769f 100644 --- a/gpu4pyscf/lib/gint/g3c2e_ipip1.cu +++ b/gpu4pyscf/lib/gint/g3c2e_ipip1.cu @@ -18,120 +18,253 @@ template __global__ void GINTfill_int3c2e_ipip1_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; double* __restrict__ exp_bra = c_bpcache.a1; constexpr int LI_CEIL = LI + 2; constexpr int NROOTS = (LI_CEIL+LJ+LK)/2 + 1; constexpr int GSIZE = 3 * NROOTS * (LI_CEIL+1)*(LJ+1)*(LK+1); - - double g0[4*GSIZE]; - double *g1 = g0 + GSIZE; - double *g2 = g1 + GSIZE; - double *g3 = g2 + GSIZE; - - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + double g0[3*GSIZE]; + double * __restrict__ g1 = g0 + GSIZE; + //double *g2 = g1 + GSIZE; + double * __restrict__ g3 = g1 + GSIZE; + + constexpr int nfi = (LI+1)*(LI+2)/2; + constexpr int nfj = (LJ+1)*(LJ+2)/2; + constexpr int nfk = (LK+1)*(LK+2)/2; + double gout[9*nfi*nfj*nfk] = {0}; + + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, ksh, ij, kl); - double ai2 = -2.0*exp_bra[ij]; + const double ai2 = -2.0*exp_bra[ij]; GINTnabla1i_2e(envs, g1, g0, ai2); - GINTnabla1i_2e(envs, g2, g0, ai2); + //GINTnabla1i_2e(envs, g2, g0, ai2); GINTnabla1i_2e(envs, g3, g1, ai2); - GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g2, g3, ish, jsh, ksh); + //GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g2, g3, ish, jsh, ksh); + GINTgout3c2e_ipip(envs, gout, g0, g1, g1, g3); } } + GINTwrite_int3c2e_ipip(eri, gout, as_ish, as_jsh, ksh); } // General version template __global__ void GINTfill_int3c2e_ipip1_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; - - double g0[4*GSIZE]; - double *g1 = g0 + GSIZE; - double *g2 = g1 + GSIZE; - double *g3 = g2 + GSIZE; - double* __restrict__ exp_bra = c_bpcache.a1; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + + double g0[3*GSIZE]; + double * __restrict__ g1 = g0 + GSIZE; + //double *g2 = g1 + GSIZE; + double * __restrict__ g3 = g1 + GSIZE; + double * __restrict__ exp_bra = c_bpcache.a1; + + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, ksh, ij, kl); - double ai2 = -2.0*exp_bra[ij]; + const double ai2 = -2.0*exp_bra[ij]; GINTnabla1i_2e(envs, g1, g0, ai2, envs.i_l+1, envs.j_l, envs.k_l); - GINTnabla1i_2e(envs, g2, g0, ai2, envs.i_l, envs.j_l, envs.k_l); + //GINTnabla1i_2e(envs, g2, g0, ai2, envs.i_l, envs.j_l, envs.k_l); GINTnabla1i_2e(envs, g3, g1, ai2, envs.i_l, envs.j_l, envs.k_l); - GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g2, g3, ish, jsh, ksh); + GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g1, g3, ish, jsh, ksh); } } } + +__global__ +static void GINTfill_int3c2e_ipip1_kernel000(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) +{ + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { + return; + } + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const double norm = envs.fac; + const double omega = envs.omega; + int *bas_pair2bra = c_bpcache.bas_pair2bra; + int *bas_pair2ket = c_bpcache.bas_pair2ket; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + double* __restrict__ exp_bra = c_bpcache.a1; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + double* __restrict__ a12 = c_bpcache.a12; + double* __restrict__ e12 = c_bpcache.e12; + double* __restrict__ x12 = c_bpcache.x12; + double* __restrict__ y12 = c_bpcache.y12; + double* __restrict__ z12 = c_bpcache.z12; + + const int nbas = c_bpcache.nbas; + double* __restrict__ bas_x = c_bpcache.bas_coords; + double* __restrict__ bas_y = bas_x + nbas; + double* __restrict__ bas_z = bas_y + nbas; + + double gxx = 0; + double gxy = 0; + double gxz = 0; + double gyx = 0; + double gyy = 0; + double gyz = 0; + double gzx = 0; + double gzy = 0; + double gzz = 0; + const double xi = bas_x[ish]; + const double yi = bas_y[ish]; + const double zi = bas_z[ish]; + const int prim_ij0 = prim_ij; + const int prim_ij1 = prim_ij + nprim_ij; + const int prim_kl0 = prim_kl; + const int prim_kl1 = prim_kl + nprim_kl; + for (int ij = prim_ij0; ij < prim_ij1; ++ij) { + for (int kl = prim_kl0; kl < prim_kl1; ++kl) { + const double aij = a12[ij]; + const double eij = e12[ij]; + const double xij = x12[ij]; + const double yij = y12[ij]; + const double zij = z12[ij]; + const double akl = a12[kl]; + const double ekl = e12[kl]; + const double xkl = x12[kl]; + const double ykl = y12[kl]; + const double zkl = z12[kl]; + const double xijxkl = xij - xkl; + const double yijykl = yij - ykl; + const double zijzkl = zij - zkl; + const double aijkl = aij + akl; + const double a1 = aij * akl; + double a0 = a1 / aijkl; + const double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; + a0 *= theta; + const double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); + const double fac = norm * eij * ekl * sqrt(a0 / (a1 * a1 * a1)); + //double fac = norm * eij * ekl / (sqrt(aijkl) * a1); + + const double ai2 = -2.0*exp_bra[ij]; + + double rw[4]; + GINTrys_root<2>(x, rw); + GINTscale_u<2>(rw, theta); + + for (int irys = 0; irys < 2; ++irys) { + const double root0 = rw[irys]; + const double weight0 = rw[irys+2]; + const double u2 = a0 * root0; + const double tmp4 = .5 / (u2 * aijkl + a1); + const double b00 = u2 * tmp4; + const double tmp1 = 2 * b00; + const double tmp2 = tmp1 * akl; + const double b10 = b00 + tmp4 * akl; + const double c00x = xij - xi - tmp2 * xijxkl; + const double c00y = yij - yi - tmp2 * yijykl; + const double c00z = zij - zi - tmp2 * zijzkl; + const double g_0 = 1; + const double g_1 = c00x; + const double g_2 = c00x * c00x + b10; + const double g_3 = 1; + const double g_4 = c00y; + const double g_5 = c00y * c00y + b10; + const double g_6 = weight0 * fac; + const double g_7 = c00z * g_6; + const double g_8 = b10 * g_6 + c00z * g_7; + + const double dgx_0 = ai2 * g_1; + const double dgx_1 = g_0 + ai2 * g_2; + const double dgy_0 = ai2 * g_4; + const double dgy_1 = g_3 + ai2 * g_5; + const double dgz_0 = ai2 * g_7; + const double dgz_1 = g_6 + ai2 * g_8; + + const double d2gx_0 = ai2 * dgx_1; + const double d2gy_0 = ai2 * dgy_1; + const double d2gz_0 = ai2 * dgz_1; + //gout0 += g_2 * g_3 * g_6; + //gout1 += g_1 * g_4 * g_6; + //gout2 += g_1 * g_3 * g_7; + //gout3 += g_0 * g_5 * g_6; + //gout4 += g_0 * g_4 * g_7; + //gout5 += g_0 * g_3 * g_8; + + gxx += d2gx_0 * g_3 * g_6; + gxy += dgx_0 * dgy_0 * g_6; + gxz += dgx_0 * g_3 * dgz_0; + gyx += dgx_0 * dgy_0 * g_6; + gyy += g_0 * d2gy_0 * g_6; + gyz += g_0 * dgy_0 * dgz_0; + gzx += dgx_0 * g_3 * dgz_0; + gzy += g_0 * dgy_0 * dgz_0; + gzz += g_0 * g_3 * d2gz_0; + } + } } + + const int jstride = eri.stride_j; + const int kstride = eri.stride_k; + const int lstride = eri.stride_l; + const int *ao_loc = c_bpcache.ao_loc; + const int i0 = ao_loc[ish] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh] - eri.ao_offsets_k; + + double* __restrict__ eri_ij = eri.data + k0*kstride+j0*jstride+i0; + + eri_ij[0*lstride] = gxx; + eri_ij[1*lstride] = gxy; + eri_ij[2*lstride] = gxz; + eri_ij[3*lstride] = gyx; + eri_ij[4*lstride] = gyy; + eri_ij[5*lstride] = gyz; + eri_ij[6*lstride] = gzx; + eri_ij[7*lstride] = gzy; + eri_ij[8*lstride] = gzz; +} \ No newline at end of file diff --git a/gpu4pyscf/lib/gint/g3c2e_ipip2.cu b/gpu4pyscf/lib/gint/g3c2e_ipip2.cu index c4cc2f8f..d48c8aa7 100644 --- a/gpu4pyscf/lib/gint/g3c2e_ipip2.cu +++ b/gpu4pyscf/lib/gint/g3c2e_ipip2.cu @@ -18,120 +18,249 @@ template __global__ void GINTfill_int3c2e_ipip2_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; - int *bas_pair2bra = c_bpcache.bas_pair2bra; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; double* __restrict__ exp_bra = c_bpcache.a1; constexpr int LK_CEIL = LK + 2; constexpr int NROOTS = (LI+LJ+LK_CEIL)/2 + 1; constexpr int GSIZE = 3 * NROOTS * (LI+1)*(LJ+1)*(LK_CEIL+1); - double g0[4*GSIZE]; - double *g1 = g0 + GSIZE; - double *g2 = g1 + GSIZE; - double *g3 = g2 + GSIZE; - - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + double g0[3*GSIZE]; + double * __restrict__ g1 = g0 + GSIZE; + //double *g2 = g1 + GSIZE; + double * __restrict__ g3 = g1 + GSIZE; + + constexpr int nfi = (LI+1)*(LI+2)/2; + constexpr int nfj = (LJ+1)*(LJ+2)/2; + constexpr int nfk = (LK+1)*(LK+2)/2; + double gout[9*nfi*nfj*nfk] = {0}; + + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); - double ak2 = -2.0*exp_bra[kl]; + GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, ksh, ij, kl); + const double ak2 = -2.0*exp_bra[kl]; GINTnabla1k_2e(envs, g1, g0, ak2); - GINTnabla1k_2e(envs, g2, g0, ak2); + //GINTnabla1k_2e(envs, g2, g0, ak2); GINTnabla1k_2e(envs, g3, g1, ak2); - GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g2, g3, ish, jsh, ksh); + //GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g2, g3, ish, jsh, ksh); + GINTgout3c2e_ipip(envs, gout, g0, g1, g1, g3); } } + GINTwrite_int3c2e_ipip(eri, gout, as_ish, as_jsh, ksh); } // General version template __global__ void GINTfill_int3c2e_ipip2_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; - - double g0[4*GSIZE]; - double *g1 = g0 + GSIZE; - double *g2 = g1 + GSIZE; - double *g3 = g2 + GSIZE; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + + double g0[3*GSIZE]; + double * __restrict__ g1 = g0 + GSIZE; + //double *g2 = g1 + GSIZE; + double * __restrict__ g3 = g1 + GSIZE; double* __restrict__ exp_bra = c_bpcache.a1; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); - double ak2 = -2.0*exp_bra[kl]; + GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, ksh, ij, kl); + const double ak2 = -2.0*exp_bra[kl]; GINTnabla1k_2e(envs, g1, g0, ak2, envs.i_l, envs.j_l, envs.k_l+1); - GINTnabla1k_2e(envs, g2, g0, ak2, envs.i_l, envs.j_l, envs.k_l); + //GINTnabla1k_2e(envs, g2, g0, ak2, envs.i_l, envs.j_l, envs.k_l); GINTnabla1k_2e(envs, g3, g1, ak2, envs.i_l, envs.j_l, envs.k_l); - GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g2, g3, ish, jsh, ksh); + GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g1, g3, ish, jsh, ksh); } } } + + +__global__ +static void GINTfill_int3c2e_ipip2_kernel000(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) +{ + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { + return; + } + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const double norm = envs.fac; + const double omega = envs.omega; + int *bas_pair2bra = c_bpcache.bas_pair2bra; + int *bas_pair2ket = c_bpcache.bas_pair2ket; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + double* __restrict__ exp_bra = c_bpcache.a1; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + double* __restrict__ a12 = c_bpcache.a12; + double* __restrict__ e12 = c_bpcache.e12; + double* __restrict__ x12 = c_bpcache.x12; + double* __restrict__ y12 = c_bpcache.y12; + double* __restrict__ z12 = c_bpcache.z12; + + const int nbas = c_bpcache.nbas; + double* __restrict__ bas_x = c_bpcache.bas_coords; + double* __restrict__ bas_y = bas_x + nbas; + double* __restrict__ bas_z = bas_y + nbas; + + double gxx = 0; + double gxy = 0; + double gxz = 0; + double gyx = 0; + double gyy = 0; + double gyz = 0; + double gzx = 0; + double gzy = 0; + double gzz = 0; + double xk = bas_x[ksh]; + double yk = bas_y[ksh]; + double zk = bas_z[ksh]; + const int prim_ij0 = prim_ij; + const int prim_ij1 = prim_ij + nprim_ij; + const int prim_kl0 = prim_kl; + const int prim_kl1 = prim_kl + nprim_kl; + for (int ij = prim_ij0; ij < prim_ij1; ++ij) { + for (int kl = prim_kl0; kl < prim_kl1; ++kl) { + const double aij = a12[ij]; + const double eij = e12[ij]; + const double xij = x12[ij]; + const double yij = y12[ij]; + const double zij = z12[ij]; + const double akl = a12[kl]; + const double ekl = e12[kl]; + const double xkl = x12[kl]; + const double ykl = y12[kl]; + const double zkl = z12[kl]; + const double xijxkl = xij - xkl; + const double yijykl = yij - ykl; + const double zijzkl = zij - zkl; + const double aijkl = aij + akl; + const double a1 = aij * akl; + double a0 = a1 / aijkl; + const double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; + a0 *= theta; + const double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); + const double fac = norm * eij * ekl * sqrt(a0 / (a1 * a1 * a1)); + //double fac = norm * eij * ekl / (sqrt(aijkl) * a1); + + const double ak2 = -2.0*exp_bra[kl]; + + double rw[4]; + GINTrys_root<2>(x, rw); + GINTscale_u<2>(rw, theta); + + for (int irys = 0; irys < 2; ++irys) { + const double root0 = rw[irys]; + const double weight0 = rw[irys+2]; + const double u2 = a0 * root0; + const double tmp4 = .5 / (u2 * aijkl + a1); + const double b00 = u2 * tmp4; + const double tmp1 = 2 * b00; + const double tmp3 = tmp1 * aij; + const double b01 = b00 + tmp4 * aij; + const double c0px = xkl - xk + tmp3 * xijxkl; + const double c0py = ykl - yk + tmp3 * yijykl; + const double c0pz = zkl - zk + tmp3 * zijzkl; + const double g_0 = 1; + const double g_1 = c0px; + const double g_2 = c0px * c0px + b01; + const double g_3 = 1; + const double g_4 = c0py; + const double g_5 = c0py * c0py + b01; + const double g_6 = weight0 * fac; + const double g_7 = c0pz * g_6; + const double g_8 = b01 * g_6 + c0pz * g_7; + + const double dgx_0 = ak2 * g_1; + const double dgx_1 = g_0 + ak2 * g_2; + const double dgy_0 = ak2 * g_4; + const double dgy_1 = g_3 + ak2 * g_5; + const double dgz_0 = ak2 * g_7; + const double dgz_1 = g_6 + ak2 * g_8; + + const double d2gx_0 = ak2 * dgx_1; + const double d2gy_0 = ak2 * dgy_1; + const double d2gz_0 = ak2 * dgz_1; + + gxx += d2gx_0 * g_3 * g_6; + gxy += dgx_0 * dgy_0 * g_6; + gxz += dgx_0 * g_3 * dgz_0; + gyx += dgx_0 * dgy_0 * g_6; + gyy += g_0 * d2gy_0 * g_6; + gyz += g_0 * dgy_0 * dgz_0; + gzx += dgx_0 * g_3 * dgz_0; + gzy += g_0 * dgy_0 * dgz_0; + gzz += g_0 * g_3 * d2gz_0; + } + } } + + const int jstride = eri.stride_j; + const int kstride = eri.stride_k; + const int lstride = eri.stride_l; + int *ao_loc = c_bpcache.ao_loc; + const int i0 = ao_loc[ish] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh] - eri.ao_offsets_k; + + double* __restrict__ eri_ij = eri.data + k0*kstride+j0*jstride+i0; + + eri_ij[0*lstride] = gxx; + eri_ij[1*lstride] = gxy; + eri_ij[2*lstride] = gxz; + eri_ij[3*lstride] = gyx; + eri_ij[4*lstride] = gyy; + eri_ij[5*lstride] = gyz; + eri_ij[6*lstride] = gzx; + eri_ij[7*lstride] = gzy; + eri_ij[8*lstride] = gzz; +} \ No newline at end of file diff --git a/gpu4pyscf/lib/gint/g3c2e_ipvip1.cu b/gpu4pyscf/lib/gint/g3c2e_ipvip1.cu index fd8036e7..223af699 100644 --- a/gpu4pyscf/lib/gint/g3c2e_ipvip1.cu +++ b/gpu4pyscf/lib/gint/g3c2e_ipvip1.cu @@ -18,27 +18,26 @@ template __global__ void GINTfill_int3c2e_ipvip1_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; double* __restrict__ exp_bra = c_bpcache.a1; double* __restrict__ exp_ket = c_bpcache.a2; @@ -48,95 +47,234 @@ void GINTfill_int3c2e_ipvip1_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOf constexpr int GSIZE = 3 * NROOTS * (LI_CEIL+1)*(LJ_CEIL+1)*(LK+1); double g0[4*GSIZE]; - double *g1 = g0 + GSIZE; - double *g2 = g1 + GSIZE; - double *g3 = g2 + GSIZE; - - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + double * __restrict__ g1 = g0 + GSIZE; + double * __restrict__ g2 = g1 + GSIZE; + double * __restrict__ g3 = g2 + GSIZE; + + constexpr int nfi = (LI+1)*(LI+2)/2; + constexpr int nfj = (LJ+1)*(LJ+2)/2; + constexpr int nfk = (LK+1)*(LK+2)/2; + double gout[9*nfi*nfj*nfk] = {0}; + + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, ksh, ij, kl); - double ai2 = -2.0*exp_bra[ij]; - double aj2 = -2.0*exp_ket[ij]; + const double ai2 = -2.0*exp_bra[ij]; + const double aj2 = -2.0*exp_ket[ij]; GINTnabla1j_2e(envs, g1, g0, aj2); GINTnabla1i_2e(envs, g2, g0, ai2); GINTnabla1i_2e(envs, g3, g1, ai2); - GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g2, g3, ish, jsh, ksh); + //GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g2, g3, ish, jsh, ksh); + GINTgout3c2e_ipip(envs, gout, g0, g1, g2, g3); } } + GINTwrite_int3c2e_ipip(eri, gout, as_ish, as_jsh, ksh); } // General version template __global__ void GINTfill_int3c2e_ipvip1_kernel(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) { - int ntasks_ij = offsets.ntasks_ij; - int ntasks_kl = offsets.ntasks_kl; - int task_ij = blockIdx.x * blockDim.x + threadIdx.x; - int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { return; } - double norm = envs.fac; - int bas_ij = offsets.bas_ij + task_ij; - int bas_kl = offsets.bas_kl + task_kl; - int nprim_ij = envs.nprim_ij; - int nprim_kl = envs.nprim_kl; - int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; - int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + const double norm = envs.fac; + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; int *bas_pair2bra = c_bpcache.bas_pair2bra; int *bas_pair2ket = c_bpcache.bas_pair2ket; - int ish = bas_pair2bra[bas_ij]; - int jsh = bas_pair2ket[bas_ij]; - int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; double g0[4*GSIZE]; - double *g1 = g0 + GSIZE; - double *g2 = g1 + GSIZE; - double *g3 = g2 + GSIZE; + double* __restrict__ g1 = g0 + GSIZE; + double* __restrict__ g2 = g1 + GSIZE; + double* __restrict__ g3 = g2 + GSIZE; double* __restrict__ exp_bra = c_bpcache.a1; double* __restrict__ exp_ket = c_bpcache.a2; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + GINTg0_int3c2e(envs, g0, norm, as_ish, as_jsh, ksh, ij, kl); - double ai2 = -2.0*exp_bra[ij]; - double aj2 = -2.0*exp_ket[ij]; + const double ai2 = -2.0*exp_bra[ij]; + const double aj2 = -2.0*exp_ket[ij]; GINTnabla1j_2e(envs, g1, g0, aj2, envs.i_l+1, envs.j_l, envs.k_l); GINTnabla1i_2e(envs, g2, g0, ai2, envs.i_l, envs.j_l, envs.k_l); GINTnabla1i_2e(envs, g3, g1, ai2, envs.i_l, envs.j_l, envs.k_l); GINTwrite_int3c2e_ipip_direct(envs, eri, g0, g1, g2, g3, ish, jsh, ksh); } } } + + +__global__ +static void GINTfill_int3c2e_ipvip1_kernel000(GINTEnvVars envs, ERITensor eri, BasisProdOffsets offsets) +{ + const int ntasks_ij = offsets.ntasks_ij; + const int ntasks_kl = offsets.ntasks_kl; + const int task_ij = blockIdx.x * blockDim.x + threadIdx.x; + const int task_kl = blockIdx.y * blockDim.y + threadIdx.y; + if (task_ij >= ntasks_ij || task_kl >= ntasks_kl) { + return; + } + const int bas_ij = offsets.bas_ij + task_ij; + const int bas_kl = offsets.bas_kl + task_kl; + const double norm = envs.fac; + const double omega = envs.omega; + int *bas_pair2bra = c_bpcache.bas_pair2bra; + int *bas_pair2ket = c_bpcache.bas_pair2ket; + const int ish = bas_pair2bra[bas_ij]; + const int jsh = bas_pair2ket[bas_ij]; + const int ksh = bas_pair2bra[bas_kl]; + double* __restrict__ exp_bra = c_bpcache.a1; + double* __restrict__ exp_ket = c_bpcache.a2; + const int nprim_ij = envs.nprim_ij; + const int nprim_kl = envs.nprim_kl; + const int prim_ij = offsets.primitive_ij + task_ij * nprim_ij; + const int prim_kl = offsets.primitive_kl + task_kl * nprim_kl; + double* __restrict__ a12 = c_bpcache.a12; + double* __restrict__ e12 = c_bpcache.e12; + double* __restrict__ x12 = c_bpcache.x12; + double* __restrict__ y12 = c_bpcache.y12; + double* __restrict__ z12 = c_bpcache.z12; + + const int nbas = c_bpcache.nbas; + double* __restrict__ bas_x = c_bpcache.bas_coords; + double* __restrict__ bas_y = bas_x + nbas; + double* __restrict__ bas_z = bas_y + nbas; + + double gxx = 0; + double gxy = 0; + double gxz = 0; + double gyx = 0; + double gyy = 0; + double gyz = 0; + double gzx = 0; + double gzy = 0; + double gzz = 0; + const double xi = bas_x[ish]; + const double yi = bas_y[ish]; + const double zi = bas_z[ish]; + const double xixj = xi - bas_x[jsh]; + const double yiyj = yi - bas_y[jsh]; + const double zizj = zi - bas_z[jsh]; + const int prim_ij0 = prim_ij; + const int prim_ij1 = prim_ij + nprim_ij; + const int prim_kl0 = prim_kl; + const int prim_kl1 = prim_kl + nprim_kl; + for (int ij = prim_ij0; ij < prim_ij1; ++ij) { + for (int kl = prim_kl0; kl < prim_kl1; ++kl) { + const double aij = a12[ij]; + const double eij = e12[ij]; + const double xij = x12[ij]; + const double yij = y12[ij]; + const double zij = z12[ij]; + const double akl = a12[kl]; + const double ekl = e12[kl]; + const double xkl = x12[kl]; + const double ykl = y12[kl]; + const double zkl = z12[kl]; + const double xijxkl = xij - xkl; + const double yijykl = yij - ykl; + const double zijzkl = zij - zkl; + const double aijkl = aij + akl; + const double a1 = aij * akl; + double a0 = a1 / aijkl; + const double theta = omega > 0.0 ? omega * omega / (omega * omega + a0) : 1.0; + a0 *= theta; + const double x = a0 * (xijxkl * xijxkl + yijykl * yijykl + zijzkl * zijzkl); + const double fac = norm * eij * ekl * sqrt(a0 / (a1 * a1 * a1)); + //double fac = norm * eij * ekl / (sqrt(aijkl) * a1); + + const double ai2 = -2.0*exp_bra[ij]; + const double aj2 = -2.0*exp_ket[ij]; + + double rw[4]; + GINTrys_root<2>(x, rw); + GINTscale_u<2>(rw, theta); + + for (int irys = 0; irys < 2; ++irys) { + const double root0 = rw[irys]; + const double weight0 = rw[irys+2]; + const double u2 = a0 * root0; + const double tmp4 = .5 / (u2 * aijkl + a1); + const double b00 = u2 * tmp4; + const double tmp1 = 2 * b00; + const double tmp2 = tmp1 * akl; + const double b10 = b00 + tmp4 * akl; + const double c00x = xij - xi - tmp2 * xijxkl; + const double c00y = yij - yi - tmp2 * yijykl; + const double c00z = zij - zi - tmp2 * zijzkl; + const double g_0 = 1; + const double g_1 = c00x; + const double g_2 = c00x + xixj; + const double g_3 = c00x * (c00x + xixj) + b10; + const double g_4 = 1; + const double g_5 = c00y; + const double g_6 = c00y + yiyj; + const double g_7 = c00y * (c00y + yiyj) + b10; + const double g_8 = weight0 * fac; + const double g_9 = c00z * g_8; + const double g_10 = g_8 * (c00z + zizj); + const double g_11 = b10 * g_8 + c00z * g_9 + zizj * g_9; + + const double dg_3 = ai2 * aj2 * g_3; + const double dg_2 = aj2 * g_1; + const double dg_1 = ai2 * g_2; + + const double dg_7 = ai2 * aj2 * g_7; + const double dg_6 = aj2 * g_5; + const double dg_5 = ai2 * g_6; + + const double dg_11 = ai2 * aj2 * g_11; + const double dg_10 = aj2 * g_9; + const double dg_9 = ai2 * g_10; + + gxx += dg_3 * g_4 * g_8; + gxy += dg_2 * dg_5 * g_8; + gxz += dg_2 * g_4 * dg_9; + gyx += dg_1 * dg_6 * g_8; + gyy += g_0 * dg_7 * g_8; + gyz += g_0 * dg_6 * dg_9; + gzx += dg_1 * g_4 * dg_10; + gzy += g_0 * dg_5 * dg_10; + gzz += g_0 * g_4 * dg_11; + } + } } + + const int jstride = eri.stride_j; + const int kstride = eri.stride_k; + const int lstride = eri.stride_l; + const int *ao_loc = c_bpcache.ao_loc; + const int i0 = ao_loc[ish] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh] - eri.ao_offsets_k; + + double* __restrict__ eri_ij = eri.data + k0*kstride+j0*jstride+i0; + + eri_ij[0*lstride] = gxx; + eri_ij[1*lstride] = gxy; + eri_ij[2*lstride] = gxz; + eri_ij[3*lstride] = gyx; + eri_ij[4*lstride] = gyy; + eri_ij[5*lstride] = gyz; + eri_ij[6*lstride] = gzx; + eri_ij[7*lstride] = gzy; + eri_ij[8*lstride] = gzz; +} diff --git a/gpu4pyscf/lib/gint/gint.h b/gpu4pyscf/lib/gint/gint.h index e8cd33c2..923268ac 100644 --- a/gpu4pyscf/lib/gint/gint.h +++ b/gpu4pyscf/lib/gint/gint.h @@ -75,10 +75,9 @@ #define NF_MAX_INT3C (GPU_AO_NF * GPU_AO_NF * GPU_AUX_NF) // threads for GPU -#define THREADSX 16 -#define THREADSY 16 +#define THREADSX 8 +#define THREADSY 8 #define THREADS (THREADSX * THREADSY) -#define MAX_STREAMS 16 #define SHARED_MEM_NFIJ_MAX 18 // sum of total l indices diff --git a/gpu4pyscf/lib/gint/gout2e.cuh b/gpu4pyscf/lib/gint/gout2e.cuh index 901d7602..8c2cba63 100644 --- a/gpu4pyscf/lib/gint/gout2e.cuh +++ b/gpu4pyscf/lib/gint/gout2e.cuh @@ -24,25 +24,44 @@ template __device__ void GINTgout2e(GINTEnvVars envs, double* __restrict__ gout, double* __restrict__ g) { - int nf = envs.nf; - int16_t *idx = c_idx4c; - if (nf > NFffff) { - idx = envs.idx; - } - int16_t *idy = idx + nf; - int16_t *idz = idx + nf * 2; - double s; - int i, n, ix, iy, iz; + const int *idx = c_idx; + const int *idy = c_idx + TOT_NF; + const int *idz = c_idx + TOT_NF * 2; - for (i = 0; i < nf; i++) { - ix = idx[i]; - iy = idy[i]; - iz = idz[i]; - s = gout[i]; + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + const int dl = envs.stride_l; + const int g_size = envs.g_size; + + const int li = envs.i_l; + const int lj = envs.j_l; + const int lk = envs.k_l; + const int ll = envs.l_l; + + const int nfi = envs.nfi; + const int nfj = envs.nfj; + const int nfk = envs.nfk; + const int nfl = envs.nfl; + + for (int il = 0, i = 0; il < nfl; il++){ + for (int ik = 0; ik < nfk; ik++){ + for (int ij = 0; ij < nfj; ij++){ + for (int ii = 0; ii < nfi; ii++, i++){ + const int loc_l = c_l_locs[ll] + il; + const int loc_k = c_l_locs[lk] + ik; + const int loc_j = c_l_locs[lj] + ij; + const int loc_i = c_l_locs[li] + ii; + + const int ix = dl * idx[loc_l] + dk * idx[loc_k] + dj * idx[loc_j] + di * idx[loc_i]; + const int iy = dl * idy[loc_l] + dk * idy[loc_k] + dj * idy[loc_j] + di * idy[loc_i] + g_size; + const int iz = dl * idz[loc_l] + dk * idz[loc_k] + dj * idz[loc_j] + di * idz[loc_i] + g_size * 2; + + double s = gout[i]; #pragma unroll - for (n = 0; n < NROOTS; ++n) { + for (int n = 0; n < NROOTS; ++n) { s += g[ix+n] * g[iy+n] * g[iz+n]; } gout[i] = s; - } + }}}} } diff --git a/gpu4pyscf/lib/gint/gout3c2e.cu b/gpu4pyscf/lib/gint/gout3c2e.cu index 63755922..805be8de 100644 --- a/gpu4pyscf/lib/gint/gout3c2e.cu +++ b/gpu4pyscf/lib/gint/gout3c2e.cu @@ -26,77 +26,183 @@ template __device__ static void GINTgout3c2e_ip(GINTEnvVars envs, double* __restrict__ gout, double* __restrict__ f, double* __restrict__ g) { - if (NROOTS < 8) { - int nf = envs.nf; - int16_t *idx = c_idx4c; - int16_t *idy = idx + nf; - int16_t *idz = idx + nf * 2; - int i, n, ix, iy, iz; - - for (i = 0; i < nf; i++) { - ix = idx[i]; - iy = idy[i]; - iz = idz[i]; - - double sx = gout[3*i + 0]; - double sy = gout[3*i + 1]; - double sz = gout[3*i + 2]; + int *idx = c_idx; + int *idy = c_idx + TOT_NF; + int *idz = c_idx + TOT_NF * 2; + + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + const int g_size = envs.g_size; + + const int li = envs.i_l; + const int lj = envs.j_l; + const int lk = envs.k_l; + + const int nfi = (li+1)*(li+2)/2; + const int nfj = (lj+1)*(lj+2)/2; + const int nfk = (lk+1)*(lk+2)/2; + + for (int ik = 0, i = 0; ik < nfk; ik++){ + for (int ij = 0; ij < nfj; ij++){ + for (int ii = 0; ii < nfi; ii++, i++){ + const int loc_k = c_l_locs[lk] + ik; + const int loc_j = c_l_locs[lj] + ij; + const int loc_i = c_l_locs[li] + ii; + + int ix = dk * idx[loc_k] + dj * idx[loc_j] + di * idx[loc_i]; + int iy = dk * idy[loc_k] + dj * idy[loc_j] + di * idy[loc_i] + g_size; + int iz = dk * idz[loc_k] + dj * idz[loc_j] + di * idz[loc_i] + g_size * 2; + + double sx = gout[3*i + 0]; + double sy = gout[3*i + 1]; + double sz = gout[3*i + 2]; #pragma unroll - for (n = 0; n < NROOTS; ++n) { - sx += f[ix+n] * g[iy+n] * g[iz+n]; - sy += g[ix+n] * f[iy+n] * g[iz+n]; - sz += g[ix+n] * g[iy+n] * f[iz+n]; - } - gout[3*i + 0] = sx; - gout[3*i + 1] = sy; - gout[3*i + 2] = sz; - } - } - else { - int nf = envs.nf; - int16_t *idx = c_idx4c; - if (nf > NFhgg) { - idx = envs.idx; + for (int n = 0; n < NROOTS; ++n) { + sx += f[ix+n] * g[iy+n] * g[iz+n]; + sy += g[ix+n] * f[iy+n] * g[iz+n]; + sz += g[ix+n] * g[iy+n] * f[iz+n]; } - int16_t *idy = idx + nf; - int16_t *idz = idx + nf * 2; - double sx, sy, sz; - int i, n, ix, iy, iz; - - for (i = 0; i < nf; i++) { - ix = idx[i]; - iy = idy[i]; - iz = idz[i]; - sx = gout[3*i + 0]; - sy = gout[3*i + 1]; - sz = gout[3*i + 2]; + gout[3*i + 0] = sx; + gout[3*i + 1] = sy; + gout[3*i + 2] = sz; + }}} +} + + +template __device__ +static void GINTgout3c2e_ip(GINTEnvVars envs, double* __restrict__ gout, double* __restrict__ f, double* __restrict__ g) +{ + int *idx = c_idx; + int *idy = c_idx + TOT_NF; + int *idz = c_idx + TOT_NF * 2; + + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + const int g_size = envs.g_size; + + constexpr int nfi = (LI+1)*(LI+2)/2; + constexpr int nfj = (LJ+1)*(LJ+2)/2; + constexpr int nfk = (LK+1)*(LK+2)/2; + + for (int ik = 0, i = 0; ik < nfk; ik++){ + for (int ij = 0; ij < nfj; ij++){ + for (int ii = 0; ii < nfi; ii++, i++){ + const int loc_k = c_l_locs[LK] + ik; + const int loc_j = c_l_locs[LJ] + ij; + const int loc_i = c_l_locs[LI] + ii; + + int ix = dk * idx[loc_k] + dj * idx[loc_j] + di * idx[loc_i]; + int iy = dk * idy[loc_k] + dj * idy[loc_j] + di * idy[loc_i] + g_size; + int iz = dk * idz[loc_k] + dj * idz[loc_j] + di * idz[loc_i] + g_size * 2; + + double sx = gout[3*i + 0]; + double sy = gout[3*i + 1]; + double sz = gout[3*i + 2]; #pragma unroll - for (n = 0; n < NROOTS; ++n) { - sx += f[ix+n] * g[iy+n] * g[iz+n]; - sy += g[ix+n] * f[iy+n] * g[iz+n]; - sz += g[ix+n] * g[iy+n] * f[iz+n]; - } - gout[3*i + 0] = sx; - gout[3*i + 1] = sy; - gout[3*i + 2] = sz; + for (int n = 0; n < NROOTS; ++n) { + sx += f[ix+n] * g[iy+n] * g[iz+n]; + sy += g[ix+n] * f[iy+n] * g[iz+n]; + sz += g[ix+n] * g[iy+n] * f[iz+n]; } - } + gout[3*i + 0] = sx; + gout[3*i + 1] = sy; + gout[3*i + 2] = sz; + }}} } template __device__ +static void GINTgout3c2e_ipip(GINTEnvVars envs, double* __restrict__ gout, + double* __restrict__ g0, double* __restrict__ g1, double* __restrict__ g2, double* __restrict__ g3) +{ + int * __restrict__ c_idy = c_idx + TOT_NF; + int * __restrict__ c_idz = c_idx + TOT_NF * 2; + + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + const int g_size = envs.g_size; + + const int li = envs.i_l; + const int lj = envs.j_l; + const int lk = envs.k_l; + + const int nfi = (li+1)*(li+2)/2; + const int nfj = (lj+1)*(lj+2)/2; + const int nfk = (lk+1)*(lk+2)/2; + + for (int ik = 0, i = 0; ik < nfk; ik++){ + for (int ij = 0; ij < nfj; ij++){ + for (int ii = 0; ii < nfi; ii++, i++){ + const int loc_k = c_l_locs[lk] + ik; + const int loc_j = c_l_locs[lj] + ij; + const int loc_i = c_l_locs[li] + ii; + + int ix = dk * c_idx[loc_k] + dj * c_idx[loc_j] + di * c_idx[loc_i]; + int iy = dk * c_idy[loc_k] + dj * c_idy[loc_j] + di * c_idy[loc_i] + g_size; + int iz = dk * c_idz[loc_k] + dj * c_idz[loc_j] + di * c_idz[loc_i] + g_size * 2; + + double sxx = gout[9*i + 0]; + double sxy = gout[9*i + 1]; + double sxz = gout[9*i + 2]; + double syx = gout[9*i + 3]; + double syy = gout[9*i + 4]; + double syz = gout[9*i + 5]; + double szx = gout[9*i + 6]; + double szy = gout[9*i + 7]; + double szz = gout[9*i + 8]; +#pragma unroll + for (int n = 0; n < NROOTS; ++n, ++ix, ++iy, ++iz) { + sxx += g3[ix] * g0[iy] * g0[iz]; + sxy += g2[ix] * g1[iy] * g0[iz]; + sxz += g2[ix] * g0[iy] * g1[iz]; + syx += g1[ix] * g2[iy] * g0[iz]; + syy += g0[ix] * g3[iy] * g0[iz]; + syz += g0[ix] * g2[iy] * g1[iz]; + szx += g1[ix] * g0[iy] * g2[iz]; + szy += g0[ix] * g1[iy] * g2[iz]; + szz += g0[ix] * g0[iy] * g3[iz]; + } + gout[9*i + 0] = sxx; + gout[9*i + 1] = sxy; + gout[9*i + 2] = sxz; + gout[9*i + 3] = syx; + gout[9*i + 4] = syy; + gout[9*i + 5] = syz; + gout[9*i + 6] = szx; + gout[9*i + 7] = szy; + gout[9*i + 8] = szz; + }}} +} + + +template __device__ static void GINTgout3c2e_ipip(GINTEnvVars envs, double* __restrict__ gout, double* __restrict__ g0, double* __restrict__ g1, double* __restrict__ g2, double* __restrict__ g3) { - int nf = envs.nf; - int16_t *idx = c_idx4c; - int16_t *idy = idx + nf; - int16_t *idz = idx + nf * 2; - int i, n, ix, iy, iz; + int * __restrict__ c_idy = c_idx + TOT_NF; + int * __restrict__ c_idz = c_idx + TOT_NF * 2; + + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + const int g_size = envs.g_size; - for (i = 0; i < nf; i++) { - ix = idx[i]; - iy = idy[i]; - iz = idz[i]; + const int nfi = (LI+1)*(LI+2)/2; + const int nfj = (LJ+1)*(LJ+2)/2; + const int nfk = (LK+1)*(LK+2)/2; + + for (int ik = 0, i = 0; ik < nfk; ik++){ + for (int ij = 0; ij < nfj; ij++){ + for (int ii = 0; ii < nfi; ii++, i++){ + const int loc_k = c_l_locs[LK] + ik; + const int loc_j = c_l_locs[LJ] + ij; + const int loc_i = c_l_locs[LI] + ii; + + int ix = dk * c_idx[loc_k] + dj * c_idx[loc_j] + di * c_idx[loc_i]; + int iy = dk * c_idy[loc_k] + dj * c_idy[loc_j] + di * c_idy[loc_i] + g_size; + int iz = dk * c_idz[loc_k] + dj * c_idz[loc_j] + di * c_idz[loc_i] + g_size * 2; double sxx = gout[9*i + 0]; double sxy = gout[9*i + 1]; @@ -108,16 +214,16 @@ double* __restrict__ g3) double szy = gout[9*i + 7]; double szz = gout[9*i + 8]; #pragma unroll - for (n = 0; n < NROOTS; ++n) { - sxx += g3[ix+n] * g0[iy+n] * g0[iz+n]; - sxy += g2[ix+n] * g1[iy+n] * g0[iz+n]; - sxz += g2[ix+n] * g0[iy+n] * g1[iz+n]; - syx += g1[ix+n] * g2[iy+n] * g0[iz+n]; - syy += g0[ix+n] * g3[iy+n] * g0[iz+n]; - syz += g0[ix+n] * g2[iy+n] * g1[iz+n]; - szx += g1[ix+n] * g0[iy+n] * g2[iz+n]; - szy += g0[ix+n] * g1[iy+n] * g2[iz+n]; - szz += g0[ix+n] * g0[iy+n] * g3[iz+n]; + for (int n = 0; n < NROOTS; ++n, ++ix, ++iy, ++iz) { + sxx += g3[ix] * g0[iy] * g0[iz]; + sxy += g2[ix] * g1[iy] * g0[iz]; + sxz += g2[ix] * g0[iy] * g1[iz]; + syx += g1[ix] * g2[iy] * g0[iz]; + syy += g0[ix] * g3[iy] * g0[iz]; + syz += g0[ix] * g2[iy] * g1[iz]; + szx += g1[ix] * g0[iy] * g2[iz]; + szy += g0[ix] * g1[iy] * g2[iz]; + szz += g0[ix] * g0[iy] * g3[iz]; } gout[9*i + 0] = sxx; gout[9*i + 1] = sxy; @@ -128,69 +234,63 @@ double* __restrict__ g3) gout[9*i + 6] = szx; gout[9*i + 7] = szy; gout[9*i + 8] = szz; - } + }}} } template __device__ static void GINTgout3c2e(GINTEnvVars envs, double* __restrict__ gout, double* __restrict__ g) { - if (NROOTS < 8) { - int nf = envs.nf; - int16_t *idx = c_idx4c; - int16_t *idy = idx + nf; - int16_t *idz = idx + nf * 2; - double s; - int i, n, ix, iy, iz; - - for (i = 0; i < nf; i++) { - ix = idx[i]; - iy = idy[i]; - iz = idz[i]; - s = gout[i]; -#pragma unroll - for (n = 0; n < NROOTS; ++n) { - s += g[ix+n] * g[iy+n] * g[iz+n]; - } - gout[i] = s; - } - } else { - int nf = envs.nf; - int16_t *idx = c_idx4c; - if (nf > NFffff) { - idx = envs.idx; - } - int16_t *idy = idx + nf; - int16_t *idz = idx + nf * 2; - double s; - int i, n, ix, iy, iz; - - for (i = 0; i < nf; i++) { - ix = idx[i]; - iy = idy[i]; - iz = idz[i]; - s = gout[i]; + int * __restrict__ c_idy = c_idx + TOT_NF; + int * __restrict__ c_idz = c_idx + TOT_NF * 2; + + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + const int g_size = envs.g_size; + + const int li = envs.i_l; + const int lj = envs.j_l; + const int lk = envs.k_l; + + const int nfi = (li+1)*(li+2)/2; + const int nfj = (lj+1)*(lj+2)/2; + const int nfk = (lk+1)*(lk+2)/2; + + for (int ik = 0, i = 0; ik < nfk; ik++){ + for (int ij = 0; ij < nfj; ij++){ + for (int ii = 0; ii < nfi; ii++, i++){ + const int loc_k = c_l_locs[lk] + ik; + const int loc_j = c_l_locs[lj] + ij; + const int loc_i = c_l_locs[li] + ii; + + int ix = dk * c_idx[loc_k] + dj * c_idx[loc_j] + di * c_idx[loc_i]; + int iy = dk * c_idy[loc_k] + dj * c_idy[loc_j] + di * c_idy[loc_i] + g_size; + int iz = dk * c_idz[loc_k] + dj * c_idz[loc_j] + di * c_idz[loc_i] + g_size * 2; + + double s = gout[i]; #pragma unroll - for (n = 0; n < NROOTS; ++n) { - s += g[ix+n] * g[iy+n] * g[iz+n]; - } - gout[i] = s; + for (int n = 0; n < NROOTS; ++n) { + s += g[ix+n] * g[iy+n] * g[iz+n]; } - } + gout[i] = s; + }}} } template __device__ -static void GINTwrite_int3c2e_ipip_direct(GINTEnvVars envs, ERITensor eri, double* g0, double* g1, double* g2, double* g3, int ish, int jsh, int ksh) +static void GINTwrite_int3c2e_ipip_direct(GINTEnvVars envs, ERITensor eri, + double* __restrict__ g0, double* __restrict__ g1, double* __restrict__ g2, double* __restrict__ g3, + const int ish, const int jsh, const int ksh) { int *ao_loc = c_bpcache.ao_loc; - size_t jstride = eri.stride_j; - size_t kstride = eri.stride_k; - size_t lstride = eri.stride_l; - int i0 = ao_loc[ish ] - eri.ao_offsets_i; - int i1 = ao_loc[ish+1] - eri.ao_offsets_i; - int j0 = ao_loc[jsh ] - eri.ao_offsets_j; - int j1 = ao_loc[jsh+1] - eri.ao_offsets_j; - int k0 = ao_loc[ksh ] - eri.ao_offsets_k; - int k1 = ao_loc[ksh+1] - eri.ao_offsets_k; + const size_t jstride = eri.stride_j; + const size_t kstride = eri.stride_k; + const size_t lstride = eri.stride_l; + const int i0 = ao_loc[ish ] - eri.ao_offsets_i; + const int i1 = ao_loc[ish+1] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh ] - eri.ao_offsets_j; + const int j1 = ao_loc[jsh+1] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh ] - eri.ao_offsets_k; + const int k1 = ao_loc[ksh+1] - eri.ao_offsets_k; double* __restrict__ pxx_eri; double* __restrict__ pxy_eri; @@ -202,10 +302,17 @@ static void GINTwrite_int3c2e_ipip_direct(GINTEnvVars envs, ERITensor eri, doubl double* __restrict__ pzy_eri; double* __restrict__ pzz_eri; - int nf = envs.nf; - int16_t *idx = c_idx4c; - int16_t *idy = idx + nf; - int16_t *idz = idx + nf * 2; + int * __restrict__ c_idy = c_idx + TOT_NF; + int * __restrict__ c_idz = c_idx + TOT_NF * 2; + + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + const int g_size = envs.g_size; + + const int li = envs.i_l; + const int lj = envs.j_l; + const int lk = envs.k_l; for (int n = 0, k = k0; k < k1; ++k) { pxx_eri = eri.data + 0 * lstride + k * kstride; @@ -220,9 +327,13 @@ static void GINTwrite_int3c2e_ipip_direct(GINTEnvVars envs, ERITensor eri, doubl for (int j = j0; j < j1; ++j) { for (int i = i0; i < i1; ++i, ++n) { - int ix = idx[n]; - int iy = idy[n]; - int iz = idz[n]; + const int loc_k = c_l_locs[lk] + (k-k0); + const int loc_j = c_l_locs[lj] + (j-j0); + const int loc_i = c_l_locs[li] + (i-i0); + + int ix = dk * c_idx[loc_k] + dj * c_idx[loc_j] + di * c_idx[loc_i]; + int iy = dk * c_idy[loc_k] + dj * c_idy[loc_j] + di * c_idy[loc_i] + g_size; + int iz = dk * c_idz[loc_k] + dj * c_idz[loc_j] + di * c_idz[loc_i] + g_size * 2; double eri_xx = 0; double eri_xy = 0; @@ -233,19 +344,19 @@ static void GINTwrite_int3c2e_ipip_direct(GINTEnvVars envs, ERITensor eri, doubl double eri_zx = 0; double eri_zy = 0; double eri_zz = 0; - for (int ir = 0; ir < NROOTS; ++ir){ - double g0_x = g0[ix + ir]; - double g0_y = g0[iy + ir]; - double g0_z = g0[iz + ir]; - eri_xx += g3[ix + ir] * g0_y * g0_z ; - eri_xy += g2[ix + ir] * g1[iy + ir] * g0_z ; - eri_xz += g2[ix + ir] * g0_y * g1[iz + ir]; - eri_yx += g1[ix + ir] * g2[iy + ir] * g0_z ; - eri_yy += g0_x * g3[iy + ir] * g0_z ; - eri_yz += g0_x * g2[iy + ir] * g1[iz + ir]; - eri_zx += g1[ix + ir] * g0_y * g2[iz + ir]; - eri_zy += g0_x * g1[iy + ir] * g2[iz + ir]; - eri_zz += g0_x * g0_y * g3[iz + ir]; + for (int ir = 0; ir < NROOTS; ++ir, ++ix, ++iy, ++iz){ + double g0_x = g0[ix]; + double g0_y = g0[iy]; + double g0_z = g0[iz]; + eri_xx += g3[ix] * g0_y * g0_z ; + eri_xy += g2[ix] * g1[iy] * g0_z ; + eri_xz += g2[ix] * g0_y * g1[iz]; + eri_yx += g1[ix] * g2[iy] * g0_z ; + eri_yy += g0_x * g3[iy] * g0_z ; + eri_yz += g0_x * g2[iy] * g1[iz]; + eri_zx += g1[ix] * g0_y * g2[iz]; + eri_zy += g0_x * g1[iy] * g2[iz]; + eri_zz += g0_x * g0_y * g3[iz]; } int off = i+jstride*j; pxx_eri[off] += eri_xx; @@ -263,16 +374,18 @@ static void GINTwrite_int3c2e_ipip_direct(GINTEnvVars envs, ERITensor eri, doubl } template __device__ -static void GINTwrite_int3c2e_ipip_direct(GINTEnvVars envs, ERITensor eri, double* g0, double* g1, double* g2, double* g3, int ish, int jsh, int ksh) +static void GINTwrite_int3c2e_ipip_direct(GINTEnvVars envs, ERITensor eri, + double* __restrict__ g0, double* __restrict__ g1, double* __restrict__ g2, double* __restrict__ g3, + const int ish, const int jsh, const int ksh) { int *ao_loc = c_bpcache.ao_loc; - size_t jstride = eri.stride_j; - size_t kstride = eri.stride_k; - size_t lstride = eri.stride_l; + const size_t jstride = eri.stride_j; + const size_t kstride = eri.stride_k; + const size_t lstride = eri.stride_l; - int i0 = ao_loc[ish ] - eri.ao_offsets_i; - int j0 = ao_loc[jsh ] - eri.ao_offsets_j; - int k0 = ao_loc[ksh ] - eri.ao_offsets_k; + const int i0 = ao_loc[ish ] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh ] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh ] - eri.ao_offsets_k; double* __restrict__ pxx_eri; double* __restrict__ pxy_eri; @@ -284,17 +397,20 @@ static void GINTwrite_int3c2e_ipip_direct(GINTEnvVars envs, ERITensor eri, doubl double* __restrict__ pzy_eri; double* __restrict__ pzz_eri; - int nf = envs.nf; - int16_t *idx = c_idx4c; - int16_t *idy = idx + nf; - int16_t *idz = idx + nf * 2; + int * __restrict__ c_idy = c_idx + TOT_NF; + int * __restrict__ c_idz = c_idx + TOT_NF * 2; constexpr int NROOTS = (LI+LJ+LK+2)/2 + 1; constexpr int nfi = (LI+1)*(LI+2)/2; constexpr int nfj = (LJ+1)*(LJ+2)/2; constexpr int nfk = (LK+1)*(LK+2)/2; - for (int ik = 0, n = 0; ik < nfk; ++ik) { + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + const int g_size = envs.g_size; + + for (int ik = 0; ik < nfk; ++ik) { int k = k0 + ik; pxx_eri = eri.data + 0 * lstride + k * kstride; pxy_eri = eri.data + 1 * lstride + k * kstride; @@ -307,10 +423,14 @@ static void GINTwrite_int3c2e_ipip_direct(GINTEnvVars envs, ERITensor eri, doubl pzz_eri = eri.data + 8 * lstride + k * kstride; for (int ij = 0; ij < nfj; ++ij) { - for (int ii = 0; ii < nfi; ++ii, ++n) { - int ix = idx[n]; - int iy = idy[n]; - int iz = idz[n]; + for (int ii = 0; ii < nfi; ++ii) { + const int loc_k = c_l_locs[LK] + ik; + const int loc_j = c_l_locs[LJ] + ij; + const int loc_i = c_l_locs[LI] + ii; + + int ix = dk * c_idx[loc_k] + dj * c_idx[loc_j] + di * c_idx[loc_i]; + int iy = dk * c_idy[loc_k] + dj * c_idy[loc_j] + di * c_idy[loc_i] + g_size; + int iz = dk * c_idz[loc_k] + dj * c_idz[loc_j] + di * c_idz[loc_i] + g_size * 2; double eri_xx = 0; double eri_xy = 0; @@ -321,21 +441,22 @@ static void GINTwrite_int3c2e_ipip_direct(GINTEnvVars envs, ERITensor eri, doubl double eri_zx = 0; double eri_zy = 0; double eri_zz = 0; - for (int ir = 0; ir < NROOTS; ++ir){ - double g0_x = g0[ix + ir]; - double g0_y = g0[iy + ir]; - double g0_z = g0[iz + ir]; - eri_xx += g3[ix + ir] * g0_y * g0_z ; - eri_xy += g2[ix + ir] * g1[iy + ir] * g0_z ; - eri_xz += g2[ix + ir] * g0_y * g1[iz + ir]; - eri_yx += g1[ix + ir] * g2[iy + ir] * g0_z ; - eri_yy += g0_x * g3[iy + ir] * g0_z ; - eri_yz += g0_x * g2[iy + ir] * g1[iz + ir]; - eri_zx += g1[ix + ir] * g0_y * g2[iz + ir]; - eri_zy += g0_x * g1[iy + ir] * g2[iz + ir]; - eri_zz += g0_x * g0_y * g3[iz + ir]; +#pragma unroll + for (int ir = 0; ir < NROOTS; ++ir, ++ix, ++iy, ++iz){ + double g0_x = g0[ix]; + double g0_y = g0[iy]; + double g0_z = g0[iz]; + eri_xx += g3[ix] * g0_y * g0_z ; + eri_xy += g2[ix] * g1[iy] * g0_z ; + eri_xz += g2[ix] * g0_y * g1[iz]; + eri_yx += g1[ix] * g2[iy] * g0_z ; + eri_yy += g0_x * g3[iy] * g0_z ; + eri_yz += g0_x * g2[iy] * g1[iz]; + eri_zx += g1[ix] * g0_y * g2[iz]; + eri_zy += g0_x * g1[iy] * g2[iz]; + eri_zz += g0_x * g0_y * g3[iz]; } - int off = (ii+i0)+jstride*(ij+j0); + const int off = (ii+i0)+jstride*(ij+j0); pxx_eri[off] += eri_xx; pxy_eri[off] += eri_xy; pxz_eri[off] += eri_xz; @@ -355,22 +476,25 @@ template __device__ static void GINTwrite_int3c2e_ip_direct(GINTEnvVars envs, ERITensor eri, double* f, double* g, int ish, int jsh, int ksh) { int *ao_loc = c_bpcache.ao_loc; - size_t jstride = eri.stride_j; - size_t kstride = eri.stride_k; - size_t lstride = eri.stride_l; + const size_t jstride = eri.stride_j; + const size_t kstride = eri.stride_k; + const size_t lstride = eri.stride_l; - int i0 = ao_loc[ish ] - eri.ao_offsets_i; - int j0 = ao_loc[jsh ] - eri.ao_offsets_j; - int k0 = ao_loc[ksh ] - eri.ao_offsets_k; + const int i0 = ao_loc[ish ] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh ] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh ] - eri.ao_offsets_k; double* __restrict__ px_eri; double* __restrict__ py_eri; double* __restrict__ pz_eri; - int nf = envs.nf; - int16_t *idx = c_idx4c; - int16_t *idy = idx + nf; - int16_t *idz = idx + nf * 2; + int * __restrict__ c_idy = c_idx + TOT_NF; + int * __restrict__ c_idz = c_idx + TOT_NF * 2; + + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + const int g_size = envs.g_size; constexpr int NROOTS = (LI+LJ+LK+1)/2 + 1; constexpr int nfi = (LI+1)*(LI+2)/2; @@ -385,18 +509,22 @@ static void GINTwrite_int3c2e_ip_direct(GINTEnvVars envs, ERITensor eri, double* for (int ij = 0; ij < nfj; ++ij) { for (int ii = 0; ii < nfi; ++ii, ++n) { - int ix = idx[n]; - int iy = idy[n]; - int iz = idz[n]; + const int loc_k = c_l_locs[LK] + ik; + const int loc_j = c_l_locs[LJ] + ij; + const int loc_i = c_l_locs[LI] + ii; + + int ix = dk * c_idx[loc_k] + dj * c_idx[loc_j] + di * c_idx[loc_i]; + int iy = dk * c_idy[loc_k] + dj * c_idy[loc_j] + di * c_idy[loc_i] + g_size; + int iz = dk * c_idz[loc_k] + dj * c_idz[loc_j] + di * c_idz[loc_i] + g_size * 2; double eri_x = 0; double eri_y = 0; double eri_z = 0; #pragma unroll - for (int ir = 0; ir < NROOTS; ++ir){ - eri_x += f[ix + ir] * g[iy + ir] * g[iz + ir]; - eri_y += g[ix + ir] * f[iy + ir] * g[iz + ir]; - eri_z += g[ix + ir] * g[iy + ir] * f[iz + ir]; + for (int ir = 0; ir < NROOTS; ++ir, ++ix, ++iy, ++iz){ + eri_x += f[ix] * g[iy] * g[iz]; + eri_y += g[ix] * f[iy] * g[iz]; + eri_z += g[ix] * g[iy] * f[iz]; } int off = (ii+i0)+jstride*(ij+j0); px_eri[off] += eri_x; @@ -411,24 +539,31 @@ template __device__ static void GINTwrite_int3c2e_ip_direct(GINTEnvVars envs, ERITensor eri, double* f, double* g, int ish, int jsh, int ksh) { int *ao_loc = c_bpcache.ao_loc; - size_t jstride = eri.stride_j; - size_t kstride = eri.stride_k; - size_t lstride = eri.stride_l; - int i0 = ao_loc[ish ] - eri.ao_offsets_i; - int i1 = ao_loc[ish+1] - eri.ao_offsets_i; - int j0 = ao_loc[jsh ] - eri.ao_offsets_j; - int j1 = ao_loc[jsh+1] - eri.ao_offsets_j; - int k0 = ao_loc[ksh ] - eri.ao_offsets_k; - int k1 = ao_loc[ksh+1] - eri.ao_offsets_k; + const size_t jstride = eri.stride_j; + const size_t kstride = eri.stride_k; + const size_t lstride = eri.stride_l; + const int i0 = ao_loc[ish ] - eri.ao_offsets_i; + const int i1 = ao_loc[ish+1] - eri.ao_offsets_i; + const int j0 = ao_loc[jsh ] - eri.ao_offsets_j; + const int j1 = ao_loc[jsh+1] - eri.ao_offsets_j; + const int k0 = ao_loc[ksh ] - eri.ao_offsets_k; + const int k1 = ao_loc[ksh+1] - eri.ao_offsets_k; double* __restrict__ px_eri; double* __restrict__ py_eri; double* __restrict__ pz_eri; - int nf = envs.nf; - int16_t *idx = c_idx4c; - int16_t *idy = idx + nf; - int16_t *idz = idx + nf * 2; + int * __restrict__ c_idy = c_idx + TOT_NF; + int * __restrict__ c_idz = c_idx + TOT_NF * 2; + + const int di = envs.stride_i; + const int dj = envs.stride_j; + const int dk = envs.stride_k; + const int g_size = envs.g_size; + + const int li = envs.i_l; + const int lj = envs.j_l; + const int lk = envs.k_l; for (int n = 0, k = k0; k < k1; ++k) { px_eri = eri.data + 0 * lstride + k * kstride; @@ -437,18 +572,22 @@ static void GINTwrite_int3c2e_ip_direct(GINTEnvVars envs, ERITensor eri, double* for (int j = j0; j < j1; ++j) { for (int i = i0; i < i1; ++i, ++n) { - int ix = idx[n]; - int iy = idy[n]; - int iz = idz[n]; + const int loc_k = c_l_locs[lk] + (k-k0); + const int loc_j = c_l_locs[lj] + (j-j0); + const int loc_i = c_l_locs[li] + (i-i0); + + int ix = dk * c_idx[loc_k] + dj * c_idx[loc_j] + di * c_idx[loc_i]; + int iy = dk * c_idy[loc_k] + dj * c_idy[loc_j] + di * c_idy[loc_i] + g_size; + int iz = dk * c_idz[loc_k] + dj * c_idz[loc_j] + di * c_idz[loc_i] + g_size * 2; double eri_x = 0; double eri_y = 0; double eri_z = 0; #pragma unroll - for (int ir = 0; ir < NROOTS; ++ir){ - eri_x += f[ix + ir] * g[iy + ir] * g[iz + ir]; - eri_y += g[ix + ir] * f[iy + ir] * g[iz + ir]; - eri_z += g[ix + ir] * g[iy + ir] * f[iz + ir]; + for (int ir = 0; ir < NROOTS; ++ir, ++ix, ++iy, ++iz){ + eri_x += f[ix] * g[iy] * g[iz]; + eri_y += g[ix] * f[iy] * g[iz]; + eri_z += g[ix] * g[iy] * f[iz]; } int off = i+jstride*j; px_eri[off] += eri_x; @@ -500,19 +639,31 @@ static void GINTwrite_int3c2e_direct(GINTEnvVars envs, ERITensor eri, double* g, double* __restrict__ p_eri; - int nf = envs.nf; - int16_t *idx = c_idx4c; - int16_t *idy = idx + nf; - int16_t *idz = idx + nf * 2; + int *idx = c_idx; + int *idy = c_idx + TOT_NF; + int *idz = c_idx + TOT_NF * 2; + + int di = envs.stride_i; + int dj = envs.stride_j; + int dk = envs.stride_k; + const int g_size = envs.g_size; + + const int li = envs.i_l; + const int lj = envs.j_l; + const int lk = envs.k_l; for (int n = 0, k = k0; k < k1; ++k) { p_eri = eri.data + k * kstride; for (int j = j0; j < j1; ++j) { for (int i = i0; i < i1; ++i, ++n) { - int ix = idx[n]; - int iy = idy[n]; - int iz = idz[n]; + const int loc_k = c_l_locs[lk] + (k-k0); + const int loc_j = c_l_locs[lj] + (j-j0); + const int loc_i = c_l_locs[li] + (i-i0); + + int ix = dk * idx[loc_k] + dj * idx[loc_j] + di * idx[loc_i]; + int iy = dk * idy[loc_k] + dj * idy[loc_j] + di * idy[loc_i] + g_size; + int iz = dk * idz[loc_k] + dj * idz[loc_j] + di * idz[loc_i] + g_size * 2; double eri = 0; #pragma unroll diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c1e.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c1e.cu index 0d346ba3..f27ea6f3 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c1e.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c1e.cu @@ -41,7 +41,7 @@ #define GSIZE4_INT3C_1E 240 #define GSIZE5_INT3C_1E 450 - +/* static void CINTcart_comp(int16_t *nx, int16_t *ny, int16_t *nz, int lmax) { int inc = 0; @@ -55,6 +55,7 @@ static void CINTcart_comp(int16_t *nx, int16_t *ny, int16_t *nz, int lmax) } } } +*/ static int GINTfill_int3c1e_tasks(double* output, const BasisProdOffsets offsets, const int i_l, const int j_l, const int nprim_ij, const int stride_j, const int stride_ij, const int ao_offsets_i, const int ao_offsets_j, @@ -189,14 +190,6 @@ int GINTfill_int3c1e(const cudaStream_t stream, const BasisProdCache* bpcache, return 2; } - if (nrys_roots > 1) { - int16_t cart_component[GPU_CART_MAX * 6] {0}; - CINTcart_comp(cart_component + 0 * GPU_CART_MAX, cart_component + 1 * GPU_CART_MAX, cart_component + 2 * GPU_CART_MAX, i_l); - CINTcart_comp(cart_component + 3 * GPU_CART_MAX, cart_component + 4 * GPU_CART_MAX, cart_component + 5 * GPU_CART_MAX, j_l); - - checkCudaErrors(cudaMemcpyToSymbol(c_idx4c, cart_component, sizeof(int16_t) * GPU_CART_MAX * 6)); - } - checkCudaErrors(cudaMemcpyToSymbol(c_bpcache, bpcache, sizeof(BasisProdCache))); const int* bas_pairs_locs = bpcache->bas_pairs_locs; @@ -247,14 +240,6 @@ int GINTfill_int3c1e_charge_contracted(const cudaStream_t stream, const BasisPro return 2; } - if (nrys_roots > 1) { - int16_t cart_component[GPU_CART_MAX * 6] {0}; - CINTcart_comp(cart_component + 0 * GPU_CART_MAX, cart_component + 1 * GPU_CART_MAX, cart_component + 2 * GPU_CART_MAX, i_l); - CINTcart_comp(cart_component + 3 * GPU_CART_MAX, cart_component + 4 * GPU_CART_MAX, cart_component + 5 * GPU_CART_MAX, j_l); - - checkCudaErrors(cudaMemcpyToSymbol(c_idx4c, cart_component, sizeof(int16_t) * GPU_CART_MAX * 6)); - } - checkCudaErrors(cudaMemcpyToSymbol(c_bpcache, bpcache, sizeof(BasisProdCache))); const int* bas_pairs_locs = bpcache->bas_pairs_locs; diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e.cu index af5035c3..d7979150 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e.cu @@ -129,16 +129,6 @@ int GINTfill_int3c2e(cudaStream_t stream, BasisProdCache *bpcache, double *eri, return 2; } - // TODO: improve the efficiency by unrolling - if (envs.nrys_roots > 1) { - int16_t *idx4c = (int16_t *)malloc(sizeof(int16_t) * envs.nf * 3); - GINTg2e_index_xyz(idx4c, &envs); - checkCudaErrors(cudaMemcpyToSymbol(c_idx4c, idx4c, sizeof(int16_t)*envs.nf*3)); - free(idx4c); - } - - int kl_bin, ij_bin1; - //checkCudaErrors(cudaMemcpyToSymbol(c_envs, &envs, sizeof(GINTEnvVars))); // move bpcache to constant memory checkCudaErrors(cudaMemcpyToSymbol(c_bpcache, bpcache, sizeof(BasisProdCache))); @@ -157,7 +147,7 @@ int GINTfill_int3c2e(cudaStream_t stream, BasisProdCache *bpcache, double *eri, int *bas_pairs_locs = bpcache->bas_pairs_locs; int *primitive_pairs_locs = bpcache->primitive_pairs_locs; - for (kl_bin = 0; kl_bin < nbins; kl_bin++) { + for (int kl_bin = 0; kl_bin < nbins; kl_bin++) { int bas_kl0 = bins_locs_kl[kl_bin]; int bas_kl1 = bins_locs_kl[kl_bin+1]; int ntasks_kl = bas_kl1 - bas_kl0; @@ -165,7 +155,7 @@ int GINTfill_int3c2e(cudaStream_t stream, BasisProdCache *bpcache, double *eri, continue; } // ij_bin + kl_bin < nbins <~> e_ij*e_kl < cutoff - ij_bin1 = nbins - kl_bin; + int ij_bin1 = nbins - kl_bin; int bas_ij0 = bins_locs_ij[0]; int bas_ij1 = bins_locs_ij[ij_bin1]; int ntasks_ij = bas_ij1 - bas_ij0; diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1.cu index 24ead01b..18d5aba0 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1.cu @@ -148,16 +148,6 @@ int GINTfill_int3c2e_ip1(cudaStream_t stream, BasisProdCache *bpcache, double *e return 2; } - // TODO: improve the efficiency by unrolling - if (envs.nrys_roots > 1) { - int16_t *idx4c = (int16_t *)malloc(sizeof(int16_t) * envs.nf * 3); - GINTg2e_index_xyz(idx4c, &envs); - checkCudaErrors(cudaMemcpyToSymbol(c_idx4c, idx4c, sizeof(int16_t)*envs.nf*3)); - free(idx4c); - } - - int kl_bin, ij_bin1; - //checkCudaErrors(cudaMemcpyToSymbol(c_envs, &envs, sizeof(GINTEnvVars))); // move bpcache to constant memory checkCudaErrors(cudaMemcpyToSymbol(c_bpcache, bpcache, sizeof(BasisProdCache))); @@ -176,7 +166,7 @@ int GINTfill_int3c2e_ip1(cudaStream_t stream, BasisProdCache *bpcache, double *e int *bas_pairs_locs = bpcache->bas_pairs_locs; int *primitive_pairs_locs = bpcache->primitive_pairs_locs; - for (kl_bin = 0; kl_bin < nbins; kl_bin++) { + for (int kl_bin = 0; kl_bin < nbins; kl_bin++) { int bas_kl0 = bins_locs_kl[kl_bin]; int bas_kl1 = bins_locs_kl[kl_bin+1]; int ntasks_kl = bas_kl1 - bas_kl0; @@ -184,7 +174,7 @@ int GINTfill_int3c2e_ip1(cudaStream_t stream, BasisProdCache *bpcache, double *e continue; } // ij_bin + kl_bin < nbins <~> e_ij*e_kl < cutoff - ij_bin1 = nbins - kl_bin; + int ij_bin1 = nbins - kl_bin; int bas_ij0 = bins_locs_ij[0]; int bas_ij1 = bins_locs_ij[ij_bin1]; int ntasks_ij = bas_ij1 - bas_ij0; diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1ip2.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1ip2.cu index a19d50b2..f549bb37 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1ip2.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip1ip2.cu @@ -47,7 +47,7 @@ static int GINTfill_int3c2e_ip1ip2_tasks(ERITensor *eri, BasisProdOffsets *offse switch (type_ijk) { // li+lj+lk=0 - case 0: GINTfill_int3c2e_ip1ip2_kernel<0,0,0><<>>(*envs, *eri, *offsets); break; + case 0: GINTfill_int3c2e_ip1ip2_kernel000<<>>(*envs, *eri, *offsets); break; // li+lj+lk=1 case 1: GINTfill_int3c2e_ip1ip2_kernel<0,0,1><<>>(*envs, *eri, *offsets); break; case 10: GINTfill_int3c2e_ip1ip2_kernel<0,1,0><<>>(*envs, *eri, *offsets); break; @@ -151,16 +151,6 @@ int GINTfill_int3c2e_ip1ip2(cudaStream_t stream, BasisProdCache *bpcache, double return 2; } - // TODO: improve the efficiency by unrolling - if (envs.nrys_roots > 1) { - int16_t *idx4c = (int16_t *)malloc(sizeof(int16_t) * envs.nf * 3); - GINTg2e_index_xyz(idx4c, &envs); - checkCudaErrors(cudaMemcpyToSymbol(c_idx4c, idx4c, sizeof(int16_t)*envs.nf*3)); - free(idx4c); - } - - int kl_bin, ij_bin1; - //checkCudaErrors(cudaMemcpyToSymbol(c_envs, &envs, sizeof(GINTEnvVars))); // move bpcache to constant memory checkCudaErrors(cudaMemcpyToSymbol(c_bpcache, bpcache, sizeof(BasisProdCache))); @@ -179,7 +169,7 @@ int GINTfill_int3c2e_ip1ip2(cudaStream_t stream, BasisProdCache *bpcache, double int *bas_pairs_locs = bpcache->bas_pairs_locs; int *primitive_pairs_locs = bpcache->primitive_pairs_locs; - for (kl_bin = 0; kl_bin < nbins; kl_bin++) { + for (int kl_bin = 0; kl_bin < nbins; kl_bin++) { int bas_kl0 = bins_locs_kl[kl_bin]; int bas_kl1 = bins_locs_kl[kl_bin+1]; int ntasks_kl = bas_kl1 - bas_kl0; @@ -187,7 +177,7 @@ int GINTfill_int3c2e_ip1ip2(cudaStream_t stream, BasisProdCache *bpcache, double continue; } // ij_bin + kl_bin < nbins <~> e_ij*e_kl < cutoff - ij_bin1 = nbins - kl_bin; + int ij_bin1 = nbins - kl_bin; int bas_ij0 = bins_locs_ij[0]; int bas_ij1 = bins_locs_ij[ij_bin1]; int ntasks_ij = bas_ij1 - bas_ij0; diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip2.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip2.cu index 987086d8..c2285a09 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip2.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ip2.cu @@ -148,16 +148,6 @@ int GINTfill_int3c2e_ip2(cudaStream_t stream, BasisProdCache *bpcache, double *e return 2; } - // TODO: improve the efficiency by unrolling - if (envs.nrys_roots > 1) { - int16_t *idx4c = (int16_t *)malloc(sizeof(int16_t) * envs.nf * 3); - GINTg2e_index_xyz(idx4c, &envs); - checkCudaErrors(cudaMemcpyToSymbol(c_idx4c, idx4c, sizeof(int16_t)*envs.nf*3)); - free(idx4c); - } - - int kl_bin, ij_bin1; - //checkCudaErrors(cudaMemcpyToSymbol(c_envs, &envs, sizeof(GINTEnvVars))); // move bpcache to constant memory checkCudaErrors(cudaMemcpyToSymbol(c_bpcache, bpcache, sizeof(BasisProdCache))); @@ -176,7 +166,7 @@ int GINTfill_int3c2e_ip2(cudaStream_t stream, BasisProdCache *bpcache, double *e int *bas_pairs_locs = bpcache->bas_pairs_locs; int *primitive_pairs_locs = bpcache->primitive_pairs_locs; - for (kl_bin = 0; kl_bin < nbins; kl_bin++) { + for (int kl_bin = 0; kl_bin < nbins; kl_bin++) { int bas_kl0 = bins_locs_kl[kl_bin]; int bas_kl1 = bins_locs_kl[kl_bin+1]; int ntasks_kl = bas_kl1 - bas_kl0; @@ -184,7 +174,7 @@ int GINTfill_int3c2e_ip2(cudaStream_t stream, BasisProdCache *bpcache, double *e continue; } // ij_bin + kl_bin < nbins <~> e_ij*e_kl < cutoff - ij_bin1 = nbins - kl_bin; + int ij_bin1 = nbins - kl_bin; int bas_ij0 = bins_locs_ij[0]; int bas_ij1 = bins_locs_ij[ij_bin1]; int ntasks_ij = bas_ij1 - bas_ij0; diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip1.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip1.cu index ed6da28a..c823a997 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip1.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip1.cu @@ -47,7 +47,7 @@ static int GINTfill_int3c2e_ipip1_tasks(ERITensor *eri, BasisProdOffsets *offset switch (type_ijk) { // li+lj+lk=0 - case 0: GINTfill_int3c2e_ipip1_kernel<0,0,0><<>>(*envs, *eri, *offsets); break; + case 0: GINTfill_int3c2e_ipip1_kernel000<<>>(*envs, *eri, *offsets); break; // li+lj+lk=1 case 1: GINTfill_int3c2e_ipip1_kernel<0,0,1><<>>(*envs, *eri, *offsets); break; case 10: GINTfill_int3c2e_ipip1_kernel<0,1,0><<>>(*envs, *eri, *offsets); break; @@ -70,6 +70,7 @@ static int GINTfill_int3c2e_ipip1_tasks(ERITensor *eri, BasisProdOffsets *offset case 201: GINTfill_int3c2e_ipip1_kernel<2,0,1><<>>(*envs, *eri, *offsets); break; case 210: GINTfill_int3c2e_ipip1_kernel<2,1,0><<>>(*envs, *eri, *offsets); break; case 300: GINTfill_int3c2e_ipip1_kernel<3,0,0><<>>(*envs, *eri, *offsets); break; +#ifdef UNROLL_INT3C2E // li+lj+lk=4 case 4: GINTfill_int3c2e_ipip1_kernel<0,0,4><<>>(*envs, *eri, *offsets); break; case 13: GINTfill_int3c2e_ipip1_kernel<0,1,3><<>>(*envs, *eri, *offsets); break; @@ -108,7 +109,7 @@ static int GINTfill_int3c2e_ipip1_tasks(ERITensor *eri, BasisProdOffsets *offset case 401: GINTfill_int3c2e_ipip1_kernel<4,0,1><<>>(*envs, *eri, *offsets); break; case 410: GINTfill_int3c2e_ipip1_kernel<4,1,0><<>>(*envs, *eri, *offsets); break; case 500: GINTfill_int3c2e_ipip1_kernel<5,0,0><<>>(*envs, *eri, *offsets); break; - +#endif default: switch (nrys_roots) { case 2: GINTfill_int3c2e_ipip1_kernel<2, GSIZE2_INT3C> <<>>(*envs, *eri, *offsets); break; case 3: GINTfill_int3c2e_ipip1_kernel<3, GSIZE3_INT3C> <<>>(*envs, *eri, *offsets); break; @@ -149,16 +150,6 @@ int GINTfill_int3c2e_ipip1(cudaStream_t stream, BasisProdCache *bpcache, double return 2; } - // TODO: improve the efficiency by unrolling - if (envs.nrys_roots > 1) { - int16_t *idx4c = (int16_t *)malloc(sizeof(int16_t) * envs.nf * 3); - GINTg2e_index_xyz(idx4c, &envs); - checkCudaErrors(cudaMemcpyToSymbol(c_idx4c, idx4c, sizeof(int16_t)*envs.nf*3)); - free(idx4c); - } - - int kl_bin, ij_bin1; - //checkCudaErrors(cudaMemcpyToSymbol(c_envs, &envs, sizeof(GINTEnvVars))); // move bpcache to constant memory checkCudaErrors(cudaMemcpyToSymbol(c_bpcache, bpcache, sizeof(BasisProdCache))); @@ -177,7 +168,7 @@ int GINTfill_int3c2e_ipip1(cudaStream_t stream, BasisProdCache *bpcache, double int *bas_pairs_locs = bpcache->bas_pairs_locs; int *primitive_pairs_locs = bpcache->primitive_pairs_locs; - for (kl_bin = 0; kl_bin < nbins; kl_bin++) { + for (int kl_bin = 0; kl_bin < nbins; kl_bin++) { int bas_kl0 = bins_locs_kl[kl_bin]; int bas_kl1 = bins_locs_kl[kl_bin+1]; int ntasks_kl = bas_kl1 - bas_kl0; @@ -185,7 +176,7 @@ int GINTfill_int3c2e_ipip1(cudaStream_t stream, BasisProdCache *bpcache, double continue; } // ij_bin + kl_bin < nbins <~> e_ij*e_kl < cutoff - ij_bin1 = nbins - kl_bin; + int ij_bin1 = nbins - kl_bin; int bas_ij0 = bins_locs_ij[0]; int bas_ij1 = bins_locs_ij[ij_bin1]; int ntasks_ij = bas_ij1 - bas_ij0; diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip2.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip2.cu index ea657d22..6ca82c0a 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip2.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipip2.cu @@ -47,7 +47,7 @@ static int GINTfill_int3c2e_ipip2(ERITensor *eri, BasisProdOffsets *offsets, GIN switch (type_ijk) { // li+lj+lk=0 - case 0: GINTfill_int3c2e_ipip2_kernel<0,0,0><<>>(*envs, *eri, *offsets); break; + case 0: GINTfill_int3c2e_ipip2_kernel000<<>>(*envs, *eri, *offsets); break; // li+lj+lk=1 case 1: GINTfill_int3c2e_ipip2_kernel<0,0,1><<>>(*envs, *eri, *offsets); break; case 10: GINTfill_int3c2e_ipip2_kernel<0,1,0><<>>(*envs, *eri, *offsets); break; @@ -152,16 +152,6 @@ int GINTfill_int3c2e_ipip2(cudaStream_t stream, BasisProdCache *bpcache, double return 2; } - // TODO: improve the efficiency by unrolling - if (envs.nrys_roots > 1) { - int16_t *idx4c = (int16_t *)malloc(sizeof(int16_t) * envs.nf * 3); - GINTg2e_index_xyz(idx4c, &envs); - checkCudaErrors(cudaMemcpyToSymbol(c_idx4c, idx4c, sizeof(int16_t)*envs.nf*3)); - free(idx4c); - } - - int kl_bin, ij_bin1; - //checkCudaErrors(cudaMemcpyToSymbol(c_envs, &envs, sizeof(GINTEnvVars))); // move bpcache to constant memory checkCudaErrors(cudaMemcpyToSymbol(c_bpcache, bpcache, sizeof(BasisProdCache))); @@ -180,7 +170,7 @@ int GINTfill_int3c2e_ipip2(cudaStream_t stream, BasisProdCache *bpcache, double int *bas_pairs_locs = bpcache->bas_pairs_locs; int *primitive_pairs_locs = bpcache->primitive_pairs_locs; - for (kl_bin = 0; kl_bin < nbins; kl_bin++) { + for (int kl_bin = 0; kl_bin < nbins; kl_bin++) { int bas_kl0 = bins_locs_kl[kl_bin]; int bas_kl1 = bins_locs_kl[kl_bin+1]; int ntasks_kl = bas_kl1 - bas_kl0; @@ -188,7 +178,7 @@ int GINTfill_int3c2e_ipip2(cudaStream_t stream, BasisProdCache *bpcache, double continue; } // ij_bin + kl_bin < nbins <~> e_ij*e_kl < cutoff - ij_bin1 = nbins - kl_bin; + int ij_bin1 = nbins - kl_bin; int bas_ij0 = bins_locs_ij[0]; int bas_ij1 = bins_locs_ij[ij_bin1]; int ntasks_ij = bas_ij1 - bas_ij0; diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipvip1.cu b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipvip1.cu index 2675758f..0627ea3d 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipvip1.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_int3c2e_ipvip1.cu @@ -47,7 +47,7 @@ static int GINTfill_int3c2e_ipvip1(ERITensor *eri, BasisProdOffsets *offsets, GI switch (type_ijk) { // li+lj+lk=0 - case 0: GINTfill_int3c2e_ipvip1_kernel<0,0,0><<>>(*envs, *eri, *offsets); break; + case 0: GINTfill_int3c2e_ipvip1_kernel000<<>>(*envs, *eri, *offsets); break; // li+lj+lk=1 case 1: GINTfill_int3c2e_ipvip1_kernel<0,0,1><<>>(*envs, *eri, *offsets); break; case 10: GINTfill_int3c2e_ipvip1_kernel<0,1,0><<>>(*envs, *eri, *offsets); break; @@ -152,16 +152,6 @@ int GINTfill_int3c2e_ipvip1(cudaStream_t stream, BasisProdCache *bpcache, double return 2; } - // TODO: improve the efficiency by unrolling - if (envs.nrys_roots > 1) { - int16_t *idx4c = (int16_t *)malloc(sizeof(int16_t) * envs.nf * 3); - GINTg2e_index_xyz(idx4c, &envs); - checkCudaErrors(cudaMemcpyToSymbol(c_idx4c, idx4c, sizeof(int16_t)*envs.nf*3)); - free(idx4c); - } - - int kl_bin, ij_bin1; - //checkCudaErrors(cudaMemcpyToSymbol(c_envs, &envs, sizeof(GINTEnvVars))); // move bpcache to constant memory checkCudaErrors(cudaMemcpyToSymbol(c_bpcache, bpcache, sizeof(BasisProdCache))); @@ -180,7 +170,7 @@ int GINTfill_int3c2e_ipvip1(cudaStream_t stream, BasisProdCache *bpcache, double int *bas_pairs_locs = bpcache->bas_pairs_locs; int *primitive_pairs_locs = bpcache->primitive_pairs_locs; - for (kl_bin = 0; kl_bin < nbins; kl_bin++) { + for (int kl_bin = 0; kl_bin < nbins; kl_bin++) { int bas_kl0 = bins_locs_kl[kl_bin]; int bas_kl1 = bins_locs_kl[kl_bin+1]; int ntasks_kl = bas_kl1 - bas_kl0; @@ -188,7 +178,7 @@ int GINTfill_int3c2e_ipvip1(cudaStream_t stream, BasisProdCache *bpcache, double continue; } // ij_bin + kl_bin < nbins <~> e_ij*e_kl < cutoff - ij_bin1 = nbins - kl_bin; + int ij_bin1 = nbins - kl_bin; int bas_ij0 = bins_locs_ij[0]; int bas_ij1 = bins_locs_ij[ij_bin1]; int ntasks_ij = bas_ij1 - bas_ij0; diff --git a/gpu4pyscf/lib/gint/nr_fill_ao_ints.cu b/gpu4pyscf/lib/gint/nr_fill_ao_ints.cu index 9d44776b..788eaaee 100644 --- a/gpu4pyscf/lib/gint/nr_fill_ao_ints.cu +++ b/gpu4pyscf/lib/gint/nr_fill_ao_ints.cu @@ -150,33 +150,6 @@ int GINTfill_int2e(cudaStream_t stream, BasisProdCache *bpcache, double *eri, in return 2; } - if (envs.nrys_roots > 2) { - int16_t *idx4c = (int16_t *)malloc(sizeof(int16_t) * envs.nf * 3); - int *idx_ij = (int *)malloc(sizeof(int) * envs.nfi * envs.nfj * 3); - int *idx_kl = (int *)malloc(sizeof(int) * envs.nfk * envs.nfl * 3); - GINTinit_2c_gidx(idx_ij, cp_ij->l_bra, cp_ij->l_ket); - GINTinit_2c_gidx(idx_kl, cp_kl->l_bra, cp_kl->l_ket); - GINTinit_4c_idx(idx4c, idx_ij, idx_kl, &envs); - - cudaError_t err = cudaGetLastError(); - if (err != cudaSuccess) { - fprintf(stderr, "CUDA Error of GINTfill_int2e_kernel: %s\n", cudaGetErrorString(err)); - return 1; - } - if (envs.nf > NFffff) { - DEVICE_INIT(int16_t, d_idx4c, idx4c, envs.nf * 3); - envs.idx = d_idx4c; - } else { - checkCudaErrors(cudaMemcpyToSymbol(c_idx4c, idx4c, sizeof(int16_t)*envs.nf*3)); - } - free(idx4c); - free(idx_ij); - free(idx_kl); - } - - // Data and buffers to be allocated on-device. Allocate them here to - // reduce the calls to malloc - int kl_bin, ij_bin1; //checkCudaErrors(cudaMemcpyToSymbol(c_envs, &envs, sizeof(GINTEnvVars))); // move bpcache to constant memory checkCudaErrors(cudaMemcpyToSymbol(c_bpcache, bpcache, sizeof(BasisProdCache))); @@ -193,7 +166,7 @@ int GINTfill_int2e(cudaStream_t stream, BasisProdCache *bpcache, double *eri, in BasisProdOffsets offsets; int *bas_pairs_locs = bpcache->bas_pairs_locs; int *primitive_pairs_locs = bpcache->primitive_pairs_locs; - for (kl_bin = 0; kl_bin < nbins_kl; kl_bin++) { + for (int kl_bin = 0; kl_bin < nbins_kl; kl_bin++) { int bas_kl0 = bins_locs_kl[kl_bin]; int bas_kl1 = bins_locs_kl[kl_bin+1]; int ntasks_kl = bas_kl1 - bas_kl0; @@ -202,7 +175,7 @@ int GINTfill_int2e(cudaStream_t stream, BasisProdCache *bpcache, double *eri, in } // ij_bin1 is the index of first bin out of cutoff - ij_bin1 = 0; + int ij_bin1 = 0; double log_q_kl_bin, log_q_ij_bin; log_q_kl_bin = bins_floor_kl[kl_bin]; for(int ij_bin = 0; ij_bin < nbins_ij; ij_bin++){ @@ -233,11 +206,6 @@ int GINTfill_int2e(cudaStream_t stream, BasisProdCache *bpcache, double *eri, in } } - if (envs.nrys_roots > 2) { - if (envs.nf > NFffff) { - FREE(envs.idx); - } - } return 0; } } diff --git a/gpu4pyscf/lib/gint/roots_for_x0.cuh b/gpu4pyscf/lib/gint/roots_for_x0.cuh deleted file mode 100644 index 2e2b19c3..00000000 --- a/gpu4pyscf/lib/gint/roots_for_x0.cuh +++ /dev/null @@ -1,413 +0,0 @@ -__device__ -static double POLY_SMALLX_R0[] = { -// nroots = 1 -5.0000000000000000e-01, -// nroots = 2 -1.3069360623708470e-01, -2.8693063937629151e+00, -// nroots = 3 -6.0376924683279896e-02, -7.7682335593104601e-01, -6.6627997193856743e+00, -// nroots = 4 -3.4819897306147152e-02, -3.8156718508004406e-01, -1.7373072694588976e+00, -1.1846305648154912e+01, -// nroots = 5 -2.2665926631698637e-02, -2.3127169214090557e-01, -8.5734602411883609e-01, -2.9735303812034606e+00, -1.8415185975905100e+01, -// nroots = 6 -1.5933294950708051e-02, -1.5647046776795465e-01, -5.2658326320347937e-01, -1.4554949383527416e+00, -4.4772915489042244e+00, -2.6368226486820891e+01, -// nroots = 7 -1.1813808454790223e-02, -1.1337832545962978e-01, -3.6143546199827142e-01, -8.9527303800610059e-01, -2.1671830744997034e+00, -6.2459217468839974e+00, -3.5704994544697506e+01, -// nroots = 8 -9.1096129361797583e-03, -8.6130778786234360e-02, -2.6546936423055723e-01, -6.1752374342048377e-01, -1.3290252120652055e+00, -2.9891077977621077e+00, -8.2783291650163164e+00, -4.6425304325782918e+01, -// nroots = 9 -7.2388268576176690e-03, -6.7744856280706228e-02, -2.0415049332589749e-01, -4.5633199434791133e-01, -9.1729173690437338e-01, -1.8243932992566771e+00, -3.9197868892557834e+00, -1.0573996723107014e+01, -5.8529065180664020e+01, -// nroots = 10 -5.8908068184661301e-03, -5.4725924879562259e-02, -1.6232609261161096e-01, -3.5315267858751925e-01, -6.7944242243948438e-01, -1.2573939988964797e+00, -2.3797176188890110e+00, -4.9584689501831161e+00, -1.3132652926121416e+01, -7.2016228580573340e+01, -}; - -__device__ -static double POLY_SMALLX_R1[] = { -// nroots = 1 --2.0000000000000001e-01, -// nroots = 2 --2.9043023608241049e-02, --6.3762364305842567e-01, -// nroots = 3 --9.2887576435815231e-03, --1.1951128552785324e-01, --1.0250461106747191e+00, -// nroots = 4 --4.0964585066055473e-03, --4.4890257068240479e-02, --2.0438909052457618e-01, --1.3936830174299895e+00, -// nroots = 5 --2.1586596792093939e-03, --2.2025875441991007e-02, --8.1652002297032011e-02, --2.8319336963842484e-01, --1.7538272358004856e+00, -// nroots = 6 --1.2746635960566440e-03, --1.2517637421436372e-02, --4.2126661056278353e-02, --1.1643959506821934e-01, --3.5818332391233798e-01, --2.1094581189456711e+00, -// nroots = 7 --8.1474541067518772e-04, --7.8191948592848132e-03, --2.4926583586087684e-02, --6.1742968138351763e-02, --1.4946090168963472e-01, --4.3075322392303428e-01, --2.4624134168756902e+00, -// nroots = 8 --5.5209775370786412e-04, --5.2200471991657189e-03, --1.6089052377609530e-02, --3.7425681419423255e-02, --8.0546982549406398e-02, --1.8115804834921864e-01, --5.0171691909189797e-01, --2.8136548076232071e+00, -// nroots = 9 --3.9128793824960370e-04, --3.6618841232814174e-03, --1.1035161801399865e-02, --2.4666594289076287e-02, --4.9583337129966133e-02, --9.8615854013874446e-02, --2.1188037239220453e-01, --5.7156739043821692e-01, --3.1637332530088660e+00, -// nroots = 10 --2.8735643016907951e-04, --2.6695573111981587e-03, --7.9183459810541930e-03, --1.7226959931098500e-02, --3.3143532801926071e-02, --6.1336292629096574e-02, --1.1608378628726883e-01, --2.4187653415527396e-01, --6.4061721590836185e-01, --3.5129867600279674e+00, -}; - -__device__ -static double POLY_SMALLX_W0[] = { -// nroots = 1 -1.0000000000000000e+00, -// nroots = 2 -6.5214515486254609e-01, -3.4785484513745385e-01, -// nroots = 3 -4.6791393457269104e-01, -3.6076157304813861e-01, -1.7132449237917036e-01, -// nroots = 4 -3.6268378337836199e-01, -3.1370664587788727e-01, -2.2238103445337448e-01, -1.0122853629037626e-01, -// nroots = 5 -2.9552422471475287e-01, -2.6926671930999635e-01, -2.1908636251598204e-01, -1.4945134915058059e-01, -6.6671344308688138e-02, -// nroots = 6 -2.4914704581340277e-01, -2.3349253653835481e-01, -2.0316742672306592e-01, -1.6007832854334622e-01, -1.0693932599531843e-01, -4.7175336386511828e-02, -// nroots = 7 -2.1526385346315779e-01, -2.0519846372129560e-01, -1.8553839747793782e-01, -1.5720316715819355e-01, -1.2151857068790319e-01, -8.0158087159760208e-02, -3.5119460331751860e-02, -// nroots = 8 -1.8945061045506850e-01, -1.8260341504492358e-01, -1.6915651939500254e-01, -1.4959598881657674e-01, -1.2462897125553388e-01, -9.5158511682492786e-02, -6.2253523938647894e-02, -2.7152459411754096e-02, -// nroots = 9 -1.6914238296314360e-01, -1.6427648374583273e-01, -1.5468467512626524e-01, -1.4064291467065065e-01, -1.2255520671147846e-01, -1.0094204410628717e-01, -7.6425730254889052e-02, -4.9714548894969797e-02, -2.1616013526483312e-02, -// nroots = 10 -1.5275338713072584e-01, -1.4917298647260374e-01, -1.4209610931838204e-01, -1.3168863844917664e-01, -1.1819453196151841e-01, -1.0193011981724044e-01, -8.3276741576704755e-02, -6.2672048334109068e-02, -4.0601429800386939e-02, -1.7614007139152118e-02, -}; - -__device__ -static double POLY_SMALLX_W1[] = { -// nroots = 1 --3.3333333333333331e-01, -// nroots = 2 --1.2271362192859778e-01, --2.1061971140473557e-01, -// nroots = 3 --5.6487691723447885e-02, --1.4907718645889767e-01, --1.2776845515098778e-01, -// nroots = 4 --3.1384430571429409e-02, --8.9804624256712817e-02, --1.2931437096375242e-01, --8.2829907541438680e-02, -// nroots = 5 --1.9686757690986864e-02, --5.6173759018728280e-02, --9.7115272681211257e-02, --1.0297926219357020e-01, --5.7378281748836732e-02, -// nroots = 6 --1.3404459326117429e-02, --3.7140259226780728e-02, --6.9798025993402457e-02, --8.9903208869919593e-02, --8.1202949733650345e-02, --4.1884430183462780e-02, -// nroots = 7 --9.6762784934135981e-03, --2.5810077192692869e-02, --5.0559277860857933e-02, --7.1997207281479375e-02, --7.8739057440032886e-02, --6.4711830138776669e-02, --3.1839604926079998e-02, -// nroots = 8 --7.2956931243810877e-03, --1.8697575943681034e-02, --3.7385544074891822e-02, --5.6452682904581976e-02, --6.8429140245654982e-02, --6.7705342645285799e-02, --5.2380981359025407e-02, --2.4986373035831237e-02, -// nroots = 9 --5.6884471222090364e-03, --1.4017609368068548e-02, --2.8279396473125228e-02, --4.4297481709585342e-02, --5.7192383961753759e-02, --6.2644131890598725e-02, --5.8019794346925377e-02, --4.3080183147849817e-02, --2.0113905313217502e-02, -// nroots = 10 --4.5548069078836916e-03, --1.0812068870036251e-02, --2.1858322694621932e-02, --3.5065901484532154e-02, --4.7201253922888042e-02, --5.5107972224754838e-02, --5.6377251364257981e-02, --4.9866349375738916e-02, --3.5958202071776788e-02, --1.6531204416842745e-02, -}; - -__device__ -static double POLY_LARGEX_RT[] = { -// nroots = 1 -5.0000000000000000e-01, -// nroots = 2 -2.7525512860841095e-01, -2.7247448713915889e+00, -// nroots = 3 -1.9016350919348812e-01, -1.7844927485432516e+00, -5.5253437422632601e+00, -// nroots = 4 -1.4530352150331710e-01, -1.3390972881263614e+00, -3.9269635013582871e+00, -8.5886356890120350e+00, -// nroots = 5 -1.1758132021177814e-01, -1.0745620124369040e+00, -3.0859374437175502e+00, -6.4147297336620301e+00, -1.1807189489971737e+01, -// nroots = 6 -9.8747014068481187e-02, -8.9830283456961768e-01, -2.5525898026681713e+00, -5.1961525300544658e+00, -9.1242480375311796e+00, -1.5129959781108086e+01, -// nroots = 7 -8.5115442997594035e-02, -7.7213792004277704e-01, -2.1805918884504591e+00, -4.3897928867310139e+00, -7.5540913261017844e+00, -1.1989993039823879e+01, -1.8528277495852493e+01, -// nroots = 8 -7.4791882596818265e-02, -6.7724908764928915e-01, -1.9051136350314284e+00, -3.8094763614849070e+00, -6.4831454286271706e+00, -1.0093323675221344e+01, -1.4972627088426393e+01, -2.1984272840962650e+01, -// nroots = 9 -6.6702230958194400e-02, -6.0323635708174872e-01, -1.6923950797931788e+00, -3.3691762702432690e+00, -5.6944233429577551e+00, -8.7697567302686021e+00, -1.2771825354869193e+01, -1.8046505467728981e+01, -2.5485979166099078e+01, -// nroots = 10 -6.0192063149587915e-02, -5.4386750029464603e-01, -1.5229441054044437e+00, -3.0225133764515739e+00, -5.0849077500985240e+00, -7.7774392315254453e+00, -1.1208130204348663e+01, -1.5561163332189350e+01, -2.1193892096301543e+01, -2.9024950340236227e+01, -}; - -__device__ -static double POLY_LARGEX_WW[] = { -// nroots = 1 -1.0000000000000000e+00, -// nroots = 2 -9.0824829046386302e-01, -9.1751709536136983e-02, -// nroots = 3 -8.1765693911205850e-01, -1.7723149208382905e-01, -5.1115688041124931e-03, -// nroots = 4 -7.4602451535815473e-01, -2.3447981532351803e-01, -1.9270440241576533e-02, -2.2522907675073554e-04, -// nroots = 5 -6.8928466986403814e-01, -2.7096740596053548e-01, -3.8223161001540572e-02, -1.5161418686244353e-03, -8.6213052614365738e-06, -// nroots = 6 -6.4332872302566002e-01, -2.9393409609065996e-01, -5.8233375824728303e-02, -4.4067613750663976e-03, -9.6743698451812559e-05, -2.9998543352743358e-07, -// nroots = 7 -6.0526925362603901e-01, -3.0816667968502726e-01, -7.7300217648506794e-02, -8.8578382138948062e-03, -4.0067910752148827e-04, -5.3219826881352609e-06, -9.7363225154967611e-09, -// nroots = 8 -5.7313704247602426e-01, -3.1667674550189923e-01, -9.4569504708028052e-02, -1.4533875202369467e-02, -1.0519698531478185e-03, -3.0600064324974545e-05, -2.6189464325736453e-07, -2.9956294463236794e-10, -// nroots = 9 -5.4556646930857577e-01, -3.2137060778702525e-01, -1.0979326496044525e-01, -2.1033035503882684e-02, -2.1309695925833040e-03, -1.0359792288232413e-04, -2.0431047952739623e-06, -1.1810976957673191e-08, -8.8331775387174107e-12, -// nroots = 10 -5.2158612689910977e-01, -3.2347866796799990e-01, -1.2301274412795381e-01, -2.7995674894202006e-02, -3.6602062621609857e-03, -2.5765255992385888e-04, -8.8042421804617054e-06, -1.2254980519965896e-07, -4.9641247246303573e-10, -2.5156013448758539e-13, -}; \ No newline at end of file diff --git a/gpu4pyscf/lib/gint/rys_roots.cu b/gpu4pyscf/lib/gint/rys_roots.cu index 96994db3..152f3b39 100644 --- a/gpu4pyscf/lib/gint/rys_roots.cu +++ b/gpu4pyscf/lib/gint/rys_roots.cu @@ -1,7 +1,4 @@ -/* - * gpu4pyscf is a plugin to use Nvidia GPU in PySCF package - * - * Copyright (C) 2022 Qiming Sun +/* Copyright 2024 The GPU4PySCF Authors. All Rights Reserved. * * This program is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by @@ -17,3993 +14,101 @@ * along with this program. If not, see . */ -#pragma once - -#include "rys_xw.cuh" -#include "roots_for_x0.cuh" +#include "gvhf-rys/rys_roots.cuh" #define SQRTPIE4 .8862269254527580136 #define PIE4 .7853981633974483096 -#define FP1(y) p[0] -#define FP2(y) (p[0]*y+p[1]) -#define FP3(y) ((p[0]*y+p[1])*y+p[2]) -#define FP4(y) (((p[0]*y+p[1])*y+p[2])*y+p[3]) -#define FP5(y) ((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4]) -#define FP6(y) (((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4])*y+p[5]) -#define FP7(y) ((((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4])*y+p[5])*y+p[6]) -#define FP8(y) (((((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4])*y+p[5])*y+p[6])*y+p[7]) -#define FP9(y) ((((((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4])*y+p[5])*y+p[6])*y+p[7])*y+p[8]) -#define FP10(y) (((((((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4])*y+p[5])*y+p[6])*y+p[7])*y+p[8])*y+p[9]) -#define FP11(y) ((((((((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4])*y+p[5])*y+p[6])*y+p[7])*y+p[8])*y+p[9])*y+p[10]) -#define FP12(y) (((((((((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4])*y+p[5])*y+p[6])*y+p[7])*y+p[8])*y+p[9])*y+p[10])*y+p[11]) -#define FP13(y) ((((((((((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4])*y+p[5])*y+p[6])*y+p[7])*y+p[8])*y+p[9])*y+p[10])*y+p[11])*y+p[12]) -#define FP14(y) (((((((((((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4])*y+p[5])*y+p[6])*y+p[7])*y+p[8])*y+p[9])*y+p[10])*y+p[11])*y+p[12])*y+p[13]) -#define FP15(y) ((((((((((((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4])*y+p[5])*y+p[6])*y+p[7])*y+p[8])*y+p[9])*y+p[10])*y+p[11])*y+p[12])*y+p[13])*y+p[14]) -#define FP16(y) (((((((((((((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4])*y+p[5])*y+p[6])*y+p[7])*y+p[8])*y+p[9])*y+p[10])*y+p[11])*y+p[12])*y+p[13])*y+p[14])*y+p[15]) -#define FP17(y) ((((((((((((((((p[0]*y+p[1])*y+p[2])*y+p[3])*y+p[4])*y+p[5])*y+p[6])*y+p[7])*y+p[8])*y+p[9])*y+p[10])*y+p[11])*y+p[12])*y+p[13])*y+p[14])*y+p[15])*y+p[16]) - -#define POLY2_1 0 -#define POLY2_3 (POLY2_1 + 45 ) -#define POLY2_5 (POLY2_3 + 45 ) -#define POLY2_10 (POLY2_5 + 45 ) -#define POLY2_15 (POLY2_10 + 45 ) -#define POLY2_33 (POLY2_15 + 45 ) -#define POLY2_40 (POLY2_33 + 45 ) -#define POLY2_RBASE (POLY2_40 + 8 ) -#define POLY2_WBASE (POLY2_RBASE + 2 ) -#define POLY3_1 (POLY2_WBASE + 2 ) -#define POLY3_3 (POLY3_1 + 56 ) -#define POLY3_5 (POLY3_3 + 56 ) -#define POLY3_10 (POLY3_5 + 56 ) -#define POLY3_15 (POLY3_10 + 56 ) -#define POLY3_20 (POLY3_15 + 56 ) -#define POLY3_33 (POLY3_20 + 56 ) -#define POLY3_47 (POLY3_33 + 56 ) -#define POLY3_RBASE (POLY3_47 + 24 ) -#define POLY3_WBASE (POLY3_RBASE + 3 ) -#define POLY4_1 (POLY3_WBASE + 3 ) -#define POLY4_5 (POLY4_1 + 128) -#define POLY4_10 (POLY4_5 + 128) -#define POLY4_15 (POLY4_10 + 128) -#define POLY4_20 (POLY4_15 + 128) -#define POLY4_25 (POLY4_20 + 128) -#define POLY4_35 (POLY4_25 + 128) -#define POLY4_53 (POLY4_35 + 128) -#define POLY4_RBASE (POLY4_53 + 128) -#define POLY4_WBASE (POLY4_RBASE + 4 ) -#define POLY5_1 (POLY4_WBASE + 4 ) -#define POLY5_5 (POLY5_1 + 170) -#define POLY5_10 (POLY5_5 + 170) -#define POLY5_15 (POLY5_10 + 170) -#define POLY5_20 (POLY5_15 + 170) -#define POLY5_25 (POLY5_20 + 170) -#define POLY5_40 (POLY5_25 + 170) -#define POLY5_59 (POLY5_40 + 170) -#define POLY5_RBASE (POLY5_59 + 170) -#define POLY5_WBASE (POLY5_RBASE + 5 ) - -__device__ -static double FITTING_DATA[] = { -//static double POLY2_1[] = { -// FT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --2.35234358048491E-09, -+2.49173650389842E-08, --4.558315364581E-08 , --2.447252174587E-06 , -+4.743292959463E-05 , --5.33184749432408E-04, -+4.44654947116579E-03, --2.90430236084697E-02, -+1.30693606237085E-01, -// FT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --2.47404902329170E-08, -+2.36809910635906E-07, -+1.835367736310E-06 , --2.066168802076E-05 , --1.345693393936E-04 , --5.88154362858038E-05, -+5.32735082098139E-02, --6.37623643056745E-01, -+2.86930639376289E+00, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , --8.36313918003957E-08, -+1.21222603512827E-06, --1.15662609053481E-05, -+9.25197374512647E-05, --6.40994113129432E-04, -+3.78787044215009E-03, --1.85185172458485E-02, -+7.14285713298222E-02, --1.99999999997023E-01, -+3.33333333333318E-01, -//}; -//static double POLY2_3[] = { -// FT0 -+0 , -+0 , -+0 , -+0 , --6.36859636616415E-12, -+8.47417064776270E-11, --5.152207846962E-10 , --3.846389873308E-10 , -+8.472253388380E-08 , --1.85306035634293E-06, -+2.47191693238413E-05, --2.49018321709815E-04, -+2.19173220020161E-03, --1.63329339286794E-02, -+8.68085688285261E-02, -// FT1 -+0 , -+0 , -+0 , -+0 , -+1.45331350488343E-10, -+2.07111465297976E-09, --1.878920917404E-08 , --1.725838516261E-07 , -+2.247389642339E-06 , -+9.76783813082564E-06, --1.93160765581969E-04, --1.58064140671893E-03, -+4.85928174507904E-02, --4.30761584997596E-01, -+1.80400974537950E+00, -// WT0 -+0 , -+0 , -+0 , --1.61702782425558E-10, -+1.96215250865776E-09, --2.14234468198419E-08, -+2.17216556336318E-07, --1.98850171329371E-06, -+1.62429321438911E-05, --1.16740298039895E-04, -+7.24888732052332E-04, --3.79490003707156E-03, -+1.61723488664661E-02, --5.29428148329736E-02, -+1.15702180856167E-01, -//}; -//static double POLY2_5[] = { -// FT0 -+0 , -+0 , -+0 , -+0 , -+0 , --4.11560117487296E-12, -+7.10910223886747E-11, --1.73508862390291E-09, -+5.93066856324744E-08, --9.76085576741771E-07, -+1.08484384385679E-05, --1.12608004981982E-04, -+1.16210907653515E-03, --9.89572595720351E-03, -+6.12589701086408E-02, -// FT1 -+0 , -+0 , -+0 , -+0 , --1.80555625241001E-10, -+5.44072475994123E-10, -+1.603498045240E-08 , --1.497986283037E-07 , --7.017002532106E-07 , -+1.85882653064034E-05, --2.04685420150802E-05, --2.49327728643089E-03, -+3.56550690684281E-02, --2.60417417692375E-01, -+1.12155283108289E+00, -// WT0 -+0 , -+0 , -+0 , --2.62453564772299E-11, -+3.24031041623823E-10, --3.614965656163E-09 , -+3.760256799971E-08 , --3.553558319675E-07 , -+3.022556449731E-06 , --2.290098979647E-05 , -+1.526537461148E-04 , --8.81947375894379E-04, -+4.33207949514611E-03, --1.75257821619926E-02, -+5.28406320615584E-02, -//}; -//static double POLY2_10[] = { -// FT0 --1.43632730148572E-16, -+2.38198922570405E-16, -+1.358319618800E-14 , --7.064522786879E-14 , --7.719300212748E-13 , -+7.802544789997E-12 , -+6.628721099436E-11 , --1.775564159743E-09 , -+1.713828823990E-08 , --1.497500187053E-07 , -+2.283485114279E-06 , --3.76953869614706E-05, -+4.74791204651451E-04, --4.60448960876139E-03, -+3.72458587837249E-02, -// FT1 -+0 , -+2.48791622798900E-14, --1.36113510175724E-13, --2.224334349799E-12 , -+4.190559455515E-11 , --2.222722579924E-10 , --2.624183464275E-09 , -+6.128153450169E-08 , --4.383376014528E-07 , --2.49952200232910E-06, -+1.03236647888320E-04, --1.44614664924989E-03, -+1.35094294917224E-02, --9.53478510453887E-02, -+5.44765245686790E-01, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+4.6897511375022E-01 , --6.9955602298985E-01 , -+5.3689283271887E-01 , --3.2883030418398E-01 , -+2.4645596956002E-01 , --4.9984072848436E-01 , --3.1501078774085E-06 , -//}; -//static double POLY2_15[] = { -// FT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --1.01041157064226E-05, -+1.19483054115173E-03, --6.73760231824074E-02, -+1.25705571069895E+00, --2.38570496490846E+01, -+2.64536689959503E+02, --1.70807677109425E+03, -+5.91005939591842E+03, --8.57609422987199E+03, -// FT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+3.39024225137123E-04, --9.34976436343509E-02, --4.22216483306320E+00, -+8.00839033297501E+00, --1.56184800325063E+02, -+3.39891508992661E+02, --1.04999071905664E+03, --2.08457050986847E+03, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --2.1916512131607E-05 , --4.9893752514047E-01 , -+2.2991849164985E-01 , --1.8784686463512E-01 , -+0 , -//}; -//static double POLY2_33[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --1.14906395546354E-06, -+1.76003409708332E-04, --1.71984023644904E-02, --1.37292644149838E-01, --2.31080873898939E-02, -+9.21005186542857E+00, --4.75742064274859E+01, -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+3.64921633404158E-04, --9.71850973831558E-02, --4.02886174850252E+00, -+2.98011277766958E+00, --8.66891724287962E+01, --1.35831002139173E+02, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --6.0156581186481E-05 , --4.9695241464490E-01 , -+1.9623264149430E-01 , -//}; -//static double POLY2_40[] = { -// RT0 --8.78947307498880E-01, -+1.09243702330261E+01, -// RT1 --9.28903924275977E+00, -+8.10642367843811E+01, -// WT0 --4.46857389308400E+00, -+7.79250653461045E+01, -// WT1 -+4.46857389308400E+00, --7.79250653461045E+01, -//}; - -//static double POLY2_RBASE[] = { -2.75255128608411E-01, -2.72474487139158E+00, -//}; -//static double POLY2_WBASE[] = { -9.08248290463863E-01, -9.17517095361369E-02, -//}; - - -//static double POLY3_1[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --5.10186691538870E-10, -+2.40134415703450E-08, --5.01081057744427E-07, -+7.58291285499256E-06, --9.55085533670919E-05, -+1.02893039315878E-03, --9.28875764374337E-03, -+6.03769246832810E-02, -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --1.29646524960555E-08, -+7.74602292865683E-08, -+1.56022811158727E-06, --1.58051990661661E-05, --3.30447806384059E-04, -+9.74266885190267E-03, --1.19511285526388E-01, -+7.76823355931033E-01, -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --9.28536484109606E-09, --3.02786290067014E-07, --2.50734477064200E-06, --7.32728109752881E-06, -+2.44217481700129E-04, -+4.94758452357327E-02, --1.02504611065774E+00, -+6.66279971938553E+00, -// F2 -+0 , -+0 , -+0. , -+0. , --7.60911486098850E-08, -+1.09552870123182E-06, --1.03463270693454E-05, -+8.16324851790106E-05, --5.55526624875562E-04, -+3.20512054753924E-03, --1.51515139838540E-02, -+5.55555554649585E-02, --1.42857142854412E-01, -+1.99999999999986E-01, -//}; -//static double POLY3_3[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+1.44687969563318E-12, -+4.85300143926755E-12, --6.55098264095516E-10, -+1.56592951656828E-08, --2.60122498274734E-07, -+3.86118485517386E-06, --5.13430986707889E-05, -+6.03194524398109E-04, --6.11219349825090E-03, -+4.52578254679079E-02, -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+6.95964248788138E-10, --5.35281831445517E-09, --6.745205954533E-08 , -+1.502366784525E-06 , -+9.923326947376E-07 , --3.89147469249594E-04, -+7.51549330892401E-03, --8.48778120363400E-02, -+5.73928229597613E-01, -// RT2 -+0 , -+0 , -+0 , -+0 , --2.81496588401439E-10, -+3.61058041895031E-09, -+4.53631789436255E-08, --1.40971837780847E-07, --6.05865557561067E-06, --5.15964042227127E-05, -+3.34761560498171E-05, -+5.04871005319119E-02, --8.24708946991557E-01, -+4.81234667357205E+00, -// F2 -+0 , -+0 , --1.48044231072140E-10, -+1.78157031325097E-09, --1.92514145088973E-08, -+1.92804632038796E-07, --1.73806555021045E-06, -+1.39195169625425E-05, --9.74574633246452E-05, -+5.83701488646511E-04, --2.89955494844975E-03, -+1.13847001113810E-02, --3.23446977320647E-02, -+5.29428148329709E-02, -//}; -//static double POLY3_5[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+1.44265709189601E-11, --4.66622033006074E-10, -+7.649155832025E-09 , --1.229940017368E-07 , -+2.026002142457E-06 , --2.87048671521677E-05, -+3.70326938096287E-04, --4.21006346373634E-03, -+3.50898470729044E-02, -// RT1 -+0 , -+0 , -+0 , -+0 , --2.65526039155651E-11, -+1.97549041402552E-10, -+2.15971131403034E-09, --7.95045680685193E-08, -+5.15021914287057E-07, -+1.11788717230514E-05, --3.33739312603632E-04, -+5.30601428208358E-03, --5.93483267268959E-02, -+4.31180523260239E-01, -// RT2 -+0 , -+0 , -+0 , -+0 , --3.92833750584041E-10, --4.16423229782280E-09, -+4.42413039572867E-08, -+6.40574545989551E-07, --3.05512456576552E-06, --1.05296443527943E-04, --6.14120969315617E-04, -+4.89665802767005E-02, --6.24498381002855E-01, -+3.36412312243724E+00, -// F2 -+0 , -+0 , --2.36788772599074E-11, -+2.89147476459092E-10, --3.18111322308846E-09, -+3.25336816562485E-08, --3.00873821471489E-07, -+2.48749160874431E-06, --1.81353179793672E-05, -+1.14504948737066E-04, --6.10614987696677E-04, -+2.64584212770942E-03, --8.66415899015349E-03, -+1.75257821619922E-02, -//}; -//static double POLY3_10[] = { -// RT0 -+0 , -+5.74429401360115E-16, -+7.11884203790984E-16, --6.736701449826E-14 , --6.264613873998E-13 , -+1.315418927040E-11 , --4.23879635610964E-11, -+1.39032379769474E-09, --4.65449552856856E-08, -+7.34609900170759E-07, --1.08656008854077E-05, -+1.77930381549953E-04, --2.39864911618015E-03, -+2.39112249488821E-02, -// RT1 -+0 , -+1.13464096209120E-14, -+6.99375313934242E-15, --8.595618132088E-13 , --5.293620408757E-12 , --2.492175211635E-11 , -+2.73681574882729E-09, --1.06656985608482E-08, --4.40252529648056E-07, -+9.68100917793911E-06, --1.68211091755327E-04, -+2.69443611274173E-03, --3.23845035189063E-02, -+2.75969447451882E-01, -// RT2 -+6.66339416996191E-15, -+1.84955640200794E-13, --1.985141104444E-12 , --2.309293727603E-11 , -+3.917984522103E-10 , -+1.663165279876E-09 , --6.205591993923E-08 , -+8.769581622041E-09 , -+8.97224398620038E-06, --3.14232666170796E-05, --1.83917335649633E-03, -+3.51246831672571E-02, --3.22335051270860E-01, -+1.73582831755430E+00, -// WT0 -0, -0, -0, -0, -0, -0, -0, -+4.6897511375022E-01, --6.9955602298985E-01, -+5.3689283271887E-01, --3.2883030418398E-01, -+2.4645596956002E-01, --4.9984072848436E-01, --3.1501078774085E-06, -//}; -//static double POLY3_15[] = { -// RT0 -+0 , -+4.42133001283090E-16, --2.77189767070441E-15, --4.084026087887E-14 , -+5.379885121517E-13 , -+1.882093066702E-12 , --8.67286219861085E-11, -+7.11372337079797E-10, --3.55578027040563E-09, -+1.29454702851936E-07, --4.14222202791434E-06, -+8.04427643593792E-05, --1.18587782909876E-03, -+1.53435577063174E-02, -// RT1 -+0 , -+6.85146742119357E-15, --1.08257654410279E-14, --8.579165965128E-13 , -+6.642452485783E-12 , -+4.798806828724E-11 , --1.13413908163831E-09, -+7.08558457182751E-09, --5.59678576054633E-08, -+2.51020389884249E-06, --6.63678914608681E-05, -+1.11888323089714E-03, --1.45361636398178E-02, -+1.65077877454402E-01, -// RT2 -+3.20622388697743E-15, --2.73458804864628E-14, --3.157134329361E-13 , -+8.654129268056E-12 , --5.625235879301E-11 , --7.718080513708E-10 , -+2.064664199164E-08 , --1.567725007761E-07 , --1.57938204115055E-06, -+6.27436306915967E-05, --1.01308723606946E-03, -+1.13901881430697E-02, --1.01449652899450E-01, -+7.77203937334739E-01, -// WT0 -0, -0, -0, -0, -0, -0, -0, -0, -0, -0, --1.8784686463512E-01, -+2.2991849164985E-01, --4.9893752514047E-01, --2.1916512131607E-05, -//}; - -//static double POLY3_20[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , --2.43270989903742E-06, -+3.57901398988359E-04, --2.34112415981143E-02, -+7.81425144913975E-01, --1.73209218219175E+01, -+2.43517435690398E+02, --2.07970687843258E+03, -+9.82441363463929E+03, --1.97611541576986E+04, -+0 , -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , --2.62627010965435E-04, -+3.49187925428138E-02, --3.09337618731880E+00, -+1.07037141010778E+02, --2.36659637247087E+03, -+3.35202872835409E+04, --2.91532335433779E+05, -+1.41129505262758E+06, --2.91669113681020E+06, -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+9.31856404738601E-05, --2.87029400759565E-02, --7.83503697918455E-01, --1.84338896480695E+01, -+4.04996712650414E+02, --6.88145821789955E+03, -+5.11498390849158E+04, --1.89829509315154E+05, -+0 , -// WT0 -0, -0, -0, -0, -0, -0, -0, -0, -0, -0, --6.0156581186481E-05 , --4.9695241464490E-01 , -+1.9623264149430E-01 , -+0 , -//}; -//static double POLY3_33[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --4.97561537069643E-04, --5.00929599665316E-02, -+1.31099142238996E+00, --1.88336409225481E+01, -+1.64931462413877E+02, --6.60344754467191E+02, -+0 , -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --4.48218898474906E-03, --5.17373211334924E-01, -+1.13691058739678E+01, --1.65426392885291E+02, -+1.52231757709236E+03, --6.30909125686731E+03, -+0 , -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --1.38368602394293E-02, --1.77293428863008E+00, -+1.73639054044562E+01, --3.57615122086961E+02, -+2.69831813951849E+03, --1.45734701095912E+04, -+0 , -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --6.0156581186481E-05 , --4.9695241464490E-01 , -+1.9623264149430E-01 , -//}; -//static double POLY3_47[] = { -// RT0 -+0 , --7.39058467995275E+00, -+3.21318352526305E+02, --3.99433696473658E+03, -// RT1 -+0 , --7.38726243906513E+01, -+3.13569966333873E+03, --3.86862867311321E+04, -// RT2 -+0 , --2.63750565461336E+02, -+1.04412168692352E+04, --1.28094577915394E+05, -// WT0 --1.52258947224714E-01, --5.32006425493546E+01, -+2.72682910653471E+03, --3.64015510486804E+04, -// WT1 -+0 , -+6.15072615497811E+01, --2.91980647450269E+03, -+3.80794303087338E+04, -// WT2 -+1.52258947224714E-01, --8.30661900042651E+00, -+1.92977367967984E+02, --1.67787926005344E+03, -//}; - -//static double POLY3_RBASE[] = { -1.90163509193487E-01, -1.78449274854325E+00, -5.52534374226326E+00, -//}; -//static double POLY3_WBASE[] = { -8.17656939112059E-01, -1.77231492083829E-01, -5.11156880411248E-03, -//}; - - -//static double POLY4_1[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --1.95309614628539E-10, -+5.19765728707592E-09, --1.01756452250573E-07, -+1.72365935872131E-06, --2.61203523522184E-05, -+3.52921308769880E-04, --4.09645850658433E-03, -+3.48198973061469E-02, -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --1.89554881382342E-08, -+3.07583114342365E-07, -+1.270981734393E-06 , --1.417298563884E-04 , -+3.226979163176E-03 , --4.48902570678178E-02, -+3.81567185080039E-01, -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+1.77280535300416E-09, -+3.36524958870615E-08, --2.58341529013893E-07, --1.13644895662320E-05, --7.91549618884063E-05, -+1.03825827346828E-02, --2.04389090525137E-01, -+1.73730726945889E+00, -// RT3 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --5.61188882415248E-08, --2.49480733072460E-07, -+3.428685057114E-06 , -+1.679007454539E-04 , -+4.722855585715E-02 , --1.39368301737828E+00, -+1.18463056481543E+01, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --1.14649303201279E-08, -+1.88015570196787E-07, --2.33305875372323E-06, -+2.68880044371597E-05, --2.94268428977387E-04, -+3.06548909776613E-03, --3.13844305680096E-02, -+3.62683783378335E-01, -// WT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --4.11720483772634E-09, -+6.54963481852134E-08, --7.20045285129626E-07, -+6.93779646721723E-06, --6.05367572016373E-05, -+4.74241566251899E-04, --3.26956188125316E-03, -+1.91883866626681E-02, --8.98046242565811E-02, -+3.13706645877886E-01, -// WT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --3.41688436990215E-08, -+5.07238960340773E-07, --5.01675628408220E-06, -+4.20363420922845E-05, --3.08040221166823E-04, -+1.94431864731239E-03, --1.02477820460278E-02, -+4.28670143840073E-02, --1.29314370962569E-01, -+2.22381034453369E-01, -// WT3 -+0 , -+0 , -+0 , -+0 , -+0 , -+4.99660550769508E-09, --7.94585963310120E-08, -+8.359072409485E-07 , --7.422369210610E-06 , -+5.763374308160E-05 , --3.86645606718233E-04, -+2.18417516259781E-03, --9.99791027771119E-03, -+3.48791097377370E-02, --8.28299075413889E-02, -+1.01228536290376E-01, -//}; -//static double POLY4_5[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , --1.48570633747284E-15, --1.33273068108777E-13, -+4.068543696670E-12 , --9.163164161821E-11 , -+2.046819017845E-09 , --4.03076426299031E-08, -+7.29407420660149E-07, --1.23118059980833E-05, -+1.88796581246938E-04, --2.53262912046853E-03, -+2.51198234505021E-02, -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+1.35830583483312E-13, --2.29772605964836E-12, --3.821500128045E-12 , -+6.844424214735E-10 , --1.048063352259E-08 , -+1.50083186233363E-08, -+3.48848942324454E-06, --1.08694174399193E-04, -+2.08048885251999E-03, --2.91205805373793E-02, -+2.72276489515713E-01, -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+5.02799392850289E-13, -+1.07461812944084E-11, --1.482277886411E-10 , --2.153585661215E-09 , -+3.654087802817E-08 , -+5.15929575830120E-07, --9.52388379435709E-06, --2.16552440036426E-04, -+9.03551469568320E-03, --1.45505469175613E-01, -+1.21449092319186E+00, -// RT3 -+0 , -+0 , -+0 , -+0 , -+0 , --1.08510370291979E-12, -+6.41492397277798E-11, -+7.542387436125E-10 , --2.213111836647E-09 , --1.448228963549E-07 , --1.95670833237101E-06, --1.07481314670844E-05, -+1.49335941252765E-04, -+4.87791531990593E-02, --1.10559909038653E+00, -+8.09502028611780E+00, -// WT0 -+0 , -+0 , -+0 , -+0 , --4.65801912689961E-14, -+7.58669507106800E-13, --1.186387548048E-11 , -+1.862334710665E-10 , --2.799399389539E-09 , -+4.148972684255E-08 , --5.933568079600E-07 , -+8.168349266115E-06 , --1.08989176177409E-04, -+1.41357961729531E-03, --1.87588361833659E-02, -+2.89898651436026E-01, -// WT1 -+0 , -+0 , --1.46345073267549E-14, -+2.25644205432182E-13, --3.116258693847E-12 , -+4.321908756610E-11 , --5.673270062669E-10 , -+7.006295962960E-09 , --8.120186517000E-08 , -+8.775294645770E-07 , --8.77829235749024E-06, -+8.04372147732379E-05, --6.64149238804153E-04, -+4.81181506827225E-03, --2.88982669486183E-02, -+1.56247249979288E-01, -// WT2 -+0 , -+9.06812118895365E-15, --1.40541322766087E-13, -+1.919270015269E-12 , --2.605135739010E-11 , -+3.299685839012E-10 , --3.86354139348735E-09, -+4.16265847927498E-08, --4.09462835471470E-07, -+3.64018881086111E-06, --2.88665153269386E-05, -+2.00515819789028E-04, --1.18791896897934E-03, -+5.75223633388589E-03, --2.09400418772687E-02, -+4.85368861938873E-02, -// WT3 --9.74835552342257E-16, -+1.57857099317175E-14, --2.249993780112E-13 , -+3.173422008953E-12 , --4.161159459680E-11 , -+5.021343560166E-10 , --5.545047534808E-09 , -+5.554146993491E-08 , --4.99048696190133E-07, -+3.96650392371311E-06, --2.73816413291214E-05, -+1.60106988333186E-04, --7.64560567879592E-04, -+2.81330044426892E-03, --7.16227030134947E-03, -+9.66077262223353E-03, -//}; -//static double POLY4_10[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+4.64217329776215E-15, --6.27892383644164E-15, -+3.462236347446E-13 , --2.927229355350E-11 , -+5.090355371676E-10 , --9.97272656345253E-09, -+2.37835295639281E-07, --4.60301761310921E-06, -+8.42824204233222E-05, --1.37983082233081E-03, -+1.66630865869375E-02, -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+2.93981127919047E-14, -+8.47635639065744E-13, --1.446314544774E-11 , --6.149155555753E-12 , -+8.484275604612E-10 , --6.10898827887652E-08, -+2.39156093611106E-06, --5.35837089462592E-05, -+1.00967602595557E-03, --1.57769317127372E-02, -+1.74853819464285E-01, -// RT2 -+0 , -+0 , -+0 , -+0 , -+2.93523563363000E-14, --6.40041776667020E-14, --2.695740446312E-12 , -+1.027082960169E-10 , --5.822038656780E-10 , --3.159991002539E-08 , -+4.327249251331E-07 , -+4.856768455119E-06 , --2.54617989427762E-04, -+5.54843378106589E-03, --7.95013029486684E-02, -+7.20206142703162E-01, -// RT3 -+0 , -+0 , -+0 , --1.62212382394553E-14, -+7.68943641360593E-13, -+5.764015756615E-12 , --1.380635298784E-10 , --1.476849808675E-09 , -+1.84347052385605E-08, -+3.34382940759405E-07, --1.39428366421645E-06, --7.50249313713996E-05, --6.26495899187507E-04, -+4.69716410901162E-02, --6.66871297428209E-01, -+4.11207530217806E+00, -// WT0 -+0 , -+0 , -+0 , -+0 , --1.65995045235997E-15, -+6.91838935879598E-14, --9.131223418888E-13 , -+1.403341829454E-11 , --3.672235069444E-10 , -+6.366962546990E-09 , --1.039220021671E-07 , -+1.959098751715E-06 , --3.33474893152939E-05, -+5.72164211151013E-04, --1.05583210553392E-02, -+2.26696066029591E-01, -// WT1 -+0 , -+0 , --3.57248951192047E-16, -+6.25708409149331E-15, --9.657033089714E-14 , -+1.507864898748E-12 , --2.332522256110E-11 , -+3.428545616603E-10 , --4.698730937661E-09 , -+6.219977635130E-08 , --7.83008889613661E-07, -+9.08621687041567E-06, --9.86368311253873E-05, -+9.69632496710088E-04, --8.14594214284187E-03, -+8.50218447733457E-02, -// WT2 -+0 , -+1.64742458534277E-16, --2.68512265928410E-15, -+3.788890667676E-14 , --5.508918529823E-13 , -+7.555896810069E-12 , --9.69039768312637E-11, -+1.16034263529672E-09, --1.28771698573873E-08, -+1.31949431805798E-07, --1.23673915616005E-06, -+1.04189803544936E-05, --7.79566003744742E-05, -+5.03162624754434E-04, --2.55138844587555E-03, -+1.13250730954014E-02, -// WT3 --1.55714130075679E-17, -+2.57193722698891E-16, --3.626606654097E-15 , -+5.234734676175E-14 , --7.067105402134E-13 , -+8.793512664890E-12 , --1.006088923498E-10 , -+1.050565098393E-09 , --9.91517881772662E-09, -+8.35835975882941E-08, --6.19785782240693E-07, -+3.95841149373135E-06, --2.11366761402403E-05, -+9.00474771229507E-05, --2.78777909813289E-04, -+5.26543779837487E-04, -//}; -//static double POLY4_15[] = { -// RT0 -+0 , -+0 , -+0 , -+4.94869622744119E-17, -+8.03568805739160E-16, --5.599125915431E-15 , --1.378685560217E-13 , -+7.006511663249E-13 , -+1.30391406991118E-11, -+8.06987313467541E-11, --5.20644072732933E-09, -+7.72794187755457E-08, --1.61512612564194E-06, -+4.15083811185831E-05, --7.87855975560199E-04, -+1.14189319050009E-02, -// RT1 -+0 , -+0 , -+0 , -+4.89224285522336E-16, -+1.06390248099712E-14, --5.446260182933E-14 , --1.613630106295E-12 , -+3.910179118937E-12 , -+1.90712434258806E-10, -+8.78470199094761E-10, --5.97332993206797E-08, -+9.25750831481589E-07, --2.02362185197088E-05, -+4.92341968336776E-04, --8.68438439874703E-03, -+1.15825965127958E-01, -// RT2 -+0 , -+0 , -+0 , -+0 , -+6.12419396208408E-14, -+1.12328861406073E-13, --9.051094103059E-12 , --4.781797525341E-11 , -+1.660828868694E-09 , -+4.499058798868E-10 , --2.519549641933E-07 , -+4.977444040180E-06 , --1.25858350034589E-04, -+2.70279176970044E-03, --3.99327850801083E-02, -+4.33467200855434E-01, -// RT3 -+0 , -+0 , -+0 , -+4.63414725924048E-14, --4.72757262693062E-14, --1.001926833832E-11 , -+6.074107718414E-11 , -+1.576976911942E-09 , --2.01186401974027E-08, --1.84530195217118E-07, -+5.02333087806827E-06, -+9.66961790843006E-06, --1.58522208889528E-03, -+2.80539673938339E-02, --2.78953904330072E-01, -+1.82835655238235E+00, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --1.8784686463512e-01 , -+2.2991849164985e-01 , --4.9893752514047e-01 , --2.1916512131607e-05 , -// WT1 -+0 , -+0 , -+0 , -+0 , --6.22272689880615E-15, -+1.04126809657554E-13, --6.842418230913E-13 , -+1.576841731919E-11 , --4.203948834175E-10 , -+6.287255934781E-09 , --8.307159819228E-08 , -+1.356478091922E-06 , --2.08065576105639E-05, -+2.52396730332340E-04, --2.94484050194539E-03, -+6.01396183129168E-02, -// WT2 -+0 , -+0 , --4.19569145459480E-17, -+5.94344180261644E-16, --1.148797566469E-14 , -+1.881303962576E-13 , --2.413554618391E-12 , -+3.372127423047E-11 , --4.933988617784E-10 , -+6.116545396281E-09 , --6.69965691739299E-08, -+7.52380085447161E-07, --8.08708393262321E-06, -+6.88603417296672E-05, --4.67067112993427E-04, -+5.42313365864597E-03, -// WT3 -+0 , -+2.90401781000996E-18, --4.63389683098251E-17, -+6.274018198326E-16 , --8.936002188168E-15 , -+1.194719074934E-13 , --1.45501321259466E-12, -+1.64090830181013E-11, --1.71987745310181E-10, -+1.63738403295718E-09, --1.39237504892842E-08, -+1.06527318142151E-07, --7.27634957230524E-07, -+4.12159381310339E-06, --1.74648169719173E-05, -+8.50290130067818E-05, -//}; -//static double POLY4_20[] = { -// RT0 -+0 , -+0 , -+0 , -+4.36701759531398E-17, --1.12860600219889E-16, --6.149849164164E-15 , -+5.820231579541E-14 , -+4.396602872143E-13 , --1.24330365320172E-11, -+6.71083474044549E-11, -+2.43865205376067E-10, -+1.67559587099969E-08, --9.32738632357572E-07, -+2.39030487004977E-05, --4.68648206591515E-04, -+8.34977776583956E-03, -// RT1 -+0 , -+0 , -+0 , -+4.98913142288158E-16, --2.60732537093612E-16, --7.775156445127E-14 , -+5.766105220086E-13 , -+6.432696729600E-12 , --1.39571683725792E-10, -+5.95451479522191E-10, -+2.42471442836205E-09, -+2.47485710143120E-07, --1.14710398652091E-05, -+2.71252453754519E-04, --4.96812745851408E-03, -+8.26020602026780E-02, -// RT2 -+0 , -+0 , -+0 , -+1.91498302509009E-15, -+1.48840394311115E-14, --4.316925145767E-13 , -+1.186495793471E-12 , -+4.615806713055E-11 , --5.54336148667141E-10, -+3.48789978951367E-10, --2.79188977451042E-09, -+2.09563208958551E-06, --6.76512715080324E-05, -+1.32129867629062E-03, --2.05062147771513E-02, -+2.88068671894324E-01, -// RT3 -+0 , -+0 , -+0 , --5.43697691672942E-15, --1.12483395714468E-13, -+2.826607936174E-12 , --1.266734493280E-11 , --4.258722866437E-10 , -+9.45486578503261E-09, --5.86635622821309E-08, --1.28835028104639E-06, -+4.41413815691885E-05, --7.61738385590776E-04, -+9.66090902985550E-03, --1.01410568057649E-01, -+9.54714798156712E-01, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+1.9623264149430E-01 , --4.9695241464490E-01 , --6.0156581186481E-05 , -// WT1 -+0 , -+0 , -+0 , --1.86506057729700E-16, -+1.16661114435809E-15, -+2.563712856363E-14 , --4.498350984631E-13 , -+1.765194089338E-12 , -+9.04483676345625E-12, -+4.98930345609785E-10, --2.11964170928181E-08, -+3.98295476005614E-07, --5.49390160829409E-06, -+7.74065155353262E-05, --1.48201933009105E-03, -+4.97836392625268E-02, -// WT2 -+0 , -+0 , -+0 , --5.54451040921657E-17, -+2.68748367250999E-16, -+1.349020069254E-14 , --2.507452792892E-13 , -+1.944339743818E-12 , --1.29816917658823E-11, -+3.49977768819641E-10, --8.67270669346398E-09, -+1.31381116840118E-07, --1.36790720600822E-06, -+1.19210697673160E-05, --1.42181943986587E-04, -+4.12615396191829E-03, -// WT3 -+0 , -+0 , --7.56882223582704E-19, -+7.53541779268175E-18, --1.157318032236E-16 , -+2.411195002314E-15 , --3.601794386996E-14 , -+4.082150659615E-13 , --4.289542980767E-12 , -+5.086829642731E-11 , --6.35435561050807E-10, -+6.82309323251123E-09, --5.63374555753167E-08, -+3.57005361100431E-07, --2.40050045173721E-06, -+4.94171300536397E-05, -//}; -//static double POLY4_25[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --4.45711399441838E-05, -+1.27267770241379E-03, --2.36954961381262E-01, -+1.54330657903756E+01, --5.22799159267808E+02, -+1.05951216669313E+04, --1.29194382386499E+05, -+8.72975373557709E+05, --2.51177235556236E+06, -+0 , -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --7.85617372254488E-02, -+6.35653573484868E+00, --3.38296938763990E+02, -+1.25120495802096E+04, --3.16847570511637E+05, -+5.38614211391604E+06, --5.87119005093822E+07, -+3.70104713293016E+08, --1.02427466127427E+09, -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --2.37900485051067E-01, -+1.84122184400896E+01, --1.00200731304146E+03, -+3.75151841595736E+04, --9.50626663390130E+05, -+1.60419390230055E+07, --1.72465289687396E+08, -+1.06625915044526E+09, --2.88139014651985E+09, -// RT3 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --6.00691586407385E-04, --3.64479545338439E-01, -+1.57496131755179E+01, --6.54944248734901E+02, -+1.70830039597097E+04, --2.90517939780207E+05, -+2.96817940164703E+06, --1.64944522586065E+07, -+3.49059698304732E+07, -+0 , -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , --2.33766206773151E-07, --9.28080413509453E-04, -+4.10436429419876E-02, --2.37362221036171E+00, -+1.15359027018623E+02, --3.56391369065139E+03, -+6.79419863399775E+04, --7.58175598497247E+05, -+4.10741033864332E+06, --2.06077799132836E+06, --5.21445053212414E+07, -// WT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+7.29841848989391E-04, --3.53899555749875E-02, -+2.07797425718513E+00, --1.00464709786287E+02, -+3.15206108877819E+03, --6.27054715090012E+04, -+7.67135400969617E+05, --5.26074391316381E+06, -+1.54721246264919E+07, -+0 , -// WT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+2.36392855180768E-04, --9.16785337967013E-03, -+4.62186525041313E-01, --1.96943786006540E+01, -+4.99169195295559E+02, --6.21419845845090E+03, --2.81501182042707E+03, -+1.13673298305631E+06, --1.34113464389309E+07, -+5.21445053212414E+07, -// WT3 -+0 , -+0 , -+0 , -+0 , -+0 , -+2.33766206773151E-07, --3.81542906607063E-05, -+3.51416601267000E-03, --1.66538571864728E-01, -+4.80006136831847E+00, --8.73165934223603E+01, -+9.77683627474638E+02, --6.14479071209961E+03, -+1.66000945117640E+04, -+0 , -+0 , -//}; -//static double POLY4_35[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --4.45711399441838E-05, -+1.27267770241379E-03, --2.36954961381262E-01, -+1.54330657903756E+01, --5.22799159267808E+02, -+1.05951216669313E+04, --1.29194382386499E+05, -+8.72975373557709E+05, --2.51177235556236E+06, -+0 , -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --7.85617372254488E-02, -+6.35653573484868E+00, --3.38296938763990E+02, -+1.25120495802096E+04, --3.16847570511637E+05, -+5.38614211391604E+06, --5.87119005093822E+07, -+3.70104713293016E+08, --1.02427466127427E+09, -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --2.37900485051067E-01, -+1.84122184400896E+01, --1.00200731304146E+03, -+3.75151841595736E+04, --9.50626663390130E+05, -+1.60419390230055E+07, --1.72465289687396E+08, -+1.06625915044526E+09, --2.88139014651985E+09, -// RT3 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --6.00691586407385E-04, --3.64479545338439E-01, -+1.57496131755179E+01, --6.54944248734901E+02, -+1.70830039597097E+04, --2.90517939780207E+05, -+2.96817940164703E+06, --1.64944522586065E+07, -+3.49059698304732E+07, -+0 , -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --9.71977163623582E-04, -+4.46336825474679E-02, --2.54039585508437E+00, -+1.20162876508281E+02, --3.65154015572653E+03, -+6.89267810537827E+04, --7.64375918966661E+05, -+4.12401043315509E+06, --2.06077799132836E+06, --5.21445053212414E+07, -// WT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+7.29841848989391E-04, --3.53899555749875E-02, -+2.07797425718513E+00, --1.00464709786287E+02, -+3.15206108877819E+03, --6.27054715090012E+04, -+7.67135400969617E+05, --5.26074391316381E+06, -+1.54721246264919E+07, -+0 , -// WT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+2.36392855180768E-04, --9.16785337967013E-03, -+4.62186525041313E-01, --1.96943786006540E+01, -+4.99169195295559E+02, --6.21419845845090E+03, --2.81501182042707E+03, -+1.13673298305631E+06, --1.34113464389309E+07, -+5.21445053212414E+07, -// WT3 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+5.74245945342286E-06, --7.58735928102351E-05, -+2.35072857922892E-04, --3.78812134013125E-03, -+3.09871652785805E-01, --7.11108633061306E+00, -+5.55297573149528E+01, -+0 , -+0 , -+0 , -//}; -//static double POLY4_53[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --4.07557525914600E-05, --6.88846864931685E-04, -+1.74725309199384E-02, -+0 , -+0 , -+0 , -+0 , -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --3.62569791162153E-04, --9.09231717268466E-03, -+1.84336760556262E-01, -+0 , -+0 , -+0 , -+0 , -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --9.65842534508637E-04, --4.49822013469279E-02, -+6.08784033347757E-01, -+0 , -+0 , -+0 , -+0 , -// RT3 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --2.19135070169653E-03, --1.19108256987623E-01, --7.50238795695573E-01, -+0 , -+0 , -+0 , -+0 , -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --8.30435807003709E-04, -+1.65249927447633E-02, --1.02764502206812E-01, -+0 , -+0 , -+0 , -+0 , -// WT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+6.16374517326469E-04, --1.26711744680092E-02, -+8.14504890732155E-02, -+0 , -+0 , -+0 , -+0 , -// WT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+2.08294969857230E-04, --3.77489954837361E-03, -+2.09857151617436E-02, -+0 , -+0 , -+0 , -+0 , -// WT3 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+5.76631982000990E-06, --7.89187283804890E-05, -+3.28297971853126E-04, -+0 , -+0 , -+0 , -+0 , -//}; -//static double POLY4_RBASE[] = { -1.45303521503316E-01, -1.33909728812636E+00, -3.92696350135829E+00, -8.58863568901199E+00, -//}; -//static double POLY4_WBASE[] = { -7.46024515358156E-01, -2.34479815323517E-01, -1.92704402415764E-02, -2.25229076750736E-04, -//}; - - -//static double POLY5_1[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --4.46679165328413E-11, -+1.21879111988031E-09, --2.62975022612104E-08, -+5.15106194905897E-07, --9.27933625824749E-06, -+1.51794097682482E-04, --2.15865967920301E-03, -+2.26659266316985E-02, -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+1.93117331714174E-10, --4.57267589660699E-09, -+2.48339908218932E-08, -+1.50716729438474E-06, --6.07268757707381E-05, -+1.37506939145643E-03, --2.20258754419939E-02, -+2.31271692140905E-01, -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+4.84989776180094E-09, -+1.31538893944284E-07, --2.766753852879E-06 , --7.651163510626E-05 , -+4.033058545972E-03 , --8.16520022916145E-02, -+8.57346024118779E-01, -// RT3 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --2.48581772214623E-07, --4.34482635782585E-06, --7.46018257987630E-07, -+1.01210776517279E-02, --2.83193369640005E-01, -+2.97353038120345E+00, -// RT4 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --8.92432153868554E-09, -+1.77288899268988E-08, -+3.040754680666E-06 , -+1.058229325071E-04 , -+4.596379534985E-02 , --1.75382723579114E+00, -+1.84151859759049E+01, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --2.03822632771791E-09, -+3.89110229133810E-08, --5.84914787904823E-07, -+8.30316168666696E-06, --1.13218402310546E-04, -+1.49128888586790E-03, --1.96867576904816E-02, -+2.95524224714749E-01, -// WT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+8.62848118397570E-09, --1.38975551148989E-07, -+1.602894068228E-06 , --1.646364300836E-05 , -+1.538445806778E-04 , --1.28848868034502E-03, -+9.38866933338584E-03, --5.61737590178812E-02, -+2.69266719309991E-01, -// WT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --9.41953204205665E-09, -+1.47452251067755E-07, --1.57456991199322E-06, -+1.45098401798393E-05, --1.18858834181513E-04, -+8.53697675984210E-04, --5.22877807397165E-03, -+2.60854524809786E-02, --9.71152726809059E-02, -+2.19086362515979E-01, -// WT3 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --3.84961617022042E-08, -+5.66595396544470E-07, --5.52351805403748E-06, -+4.53160377546073E-05, --3.22542784865557E-04, -+1.95682017370967E-03, --9.77232537679229E-03, -+3.79455945268632E-02, --1.02979262192227E-01, -+1.49451349150573E-01, -// WT4 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+4.09594812521430E-09, --6.47097874264417E-08, -+6.743541482689E-07 , --5.917993920224E-06 , -+4.531969237381E-05 , --2.99102856679638E-04, -+1.65695765202643E-03, --7.40671222520653E-03, -+2.50889946832192E-02, --5.73782817487958E-02, -+6.66713443086877E-02, -//}; -//static double POLY5_5[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --2.58163897135138E-14, -+8.14127461488273E-13, --2.11414838976129E-11, -+5.09822003260014E-10, --1.16002134438663E-08, -+2.46810694414540E-07, --4.92556826124502E-06, -+9.02580687971053E-05, --1.45190025120726E-03, -+1.73416786387475E-02, -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+1.04525287289788E-14, -+5.44611782010773E-14, --4.831059411392E-12 , -+1.136643908832E-10 , --1.104373076913E-09 , --2.35346740649916E-08, -+1.43772622028764E-06, --4.23405023015273E-05, -+9.12034574793379E-04, --1.52479441718739E-02, -+1.76055265928744E-01, -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --6.89693150857911E-14, -+5.92064260918861E-13, -+1.847170956043E-11 , --3.390752744265E-10 , --2.995532064116E-09 , -+1.57456141058535E-07, --3.95859409711346E-07, --9.58924580919747E-05, -+3.23551502557785E-03, --5.97587007636479E-02, -+6.46432853383057E-01, -// RT3 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --3.61293809667763E-12, --2.70803518291085E-11, -+8.83758848468769E-10, -+1.59166632851267E-08, --1.32581997983422E-07, --7.60223407443995E-06, --7.41019244900952E-05, -+9.81432631743423E-03, --2.23055570487771E-01, -+2.21460798080643E+00, -// RT4 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+7.12332088345321E-13, -+3.16578501501894E-12, --8.776668218053E-11 , --2.342817613343E-09 , --3.496962018025E-08 , --3.03172870136802E-07, -+1.50511293969805E-06, -+1.37704919387696E-04, -+4.70723869619745E-02, --1.47486623003693E+00, -+1.35704792175847E+01, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+1.04348658616398E-13, --1.94147461891055E-12, -+3.485512360993E-11 , --6.277497362235E-10 , -+1.100758247388E-08 , --1.88329804969573E-07, -+3.12338120839468E-06, --5.04404167403568E-05, -+8.00338056610995E-04, --1.30892406559521E-02, -+2.47383140241103E-01, -// WT1 -+0 , -+0 , -+0 , -+0 , -+3.23496149760478E-14, --5.24314473469311E-13, -+7.743219385056E-12 , --1.146022750992E-10 , -+1.615238462197E-09 , --2.15479017572233E-08, -+2.70933462557631E-07, --3.18750295288531E-06, -+3.47425221210099E-05, --3.45558237388223E-04, -+3.05779768191621E-03, --2.29118251223003E-02, -+1.59834227924213E-01, -// WT2 -+0 , -+0 , -+0 , --3.42790561802876E-14, -+5.26475736681542E-13, --7.184330797139E-12 , -+9.763932908544E-11 , --1.244014559219E-09 , -+1.472744068942E-08 , --1.611749975234E-07 , -+1.616487851917E-06 , --1.46852359124154E-05, -+1.18900349101069E-04, --8.37562373221756E-04, -+4.93752683045845E-03, --2.25514728915673E-02, -+6.95211812453929E-02, -// WT3 -+0 , -+0 , -+1.04072340345039E-14, --1.60808044529211E-13, -+2.183534866798E-12 , --2.939403008391E-11 , -+3.679254029085E-10 , --4.23775673047899E-09, -+4.46559231067006E-08, --4.26488836563267E-07, -+3.64721335274973E-06, --2.74868382777722E-05, -+1.78586118867488E-04, --9.68428981886534E-04, -+4.16002324339929E-03, --1.28290192663141E-02, -+2.22353727685016E-02, -// WT4 -+0 , --8.16770412525963E-16, -+1.31376515047977E-14, --1.856950818865E-13 , -+2.596836515749E-12 , --3.372639523006E-11 , -+4.025371849467E-10 , --4.389453269417E-09 , -+4.332753856271E-08 , --3.82673275931962E-07, -+2.98006900751543E-06, --2.00718990300052E-05, -+1.13876001386361E-04, --5.23627942443563E-04, -+1.83524565118203E-03, --4.37785737450783E-03, -+5.36963805223095E-03, -//}; -//static double POLY5_10[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --1.13825201010775E-14, -+1.89737681670375E-13, --4.81561201185876E-12, -+1.56666512163407E-10, --3.73782213255083E-09, -+9.15858355075147E-08, --2.13775073585629E-06, -+4.56547356365536E-05, --8.68003909323740E-04, -+1.22703754069176E-02, -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --3.67160504428358E-15, -+1.27876280158297E-14, --1.296476623788E-12 , -+1.477175434354E-11 , -+5.464102147892E-10 , --2.42538340602723E-08, -+8.20460740637617E-07, --2.20379304598661E-05, -+4.90295372978785E-04, --9.14294111576119E-03, -+1.22590403403690E-01, -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+1.39017367502123E-14, --6.96391385426890E-13, -+1.176946020731E-12 , -+1.725627235645E-10 , --3.686383856300E-09 , -+2.87495324207095E-08, -+1.71307311000282E-06, --7.94273603184629E-05, -+2.00938064965897E-03, --3.63329491677178E-02, -+4.34393683888443E-01, -// RT3 -+0 , -+0 , -+0 , -+0 , -+0 , --1.27815158195209E-14, -+1.99910415869821E-14, -+3.753542914426E-12 , --2.708018219579E-11 , --1.190574776587E-09 , -+1.106696436509E-08 , -+3.954955671326E-07 , --4.398596059588E-06 , --2.01087998907735E-04, -+7.89092425542937E-03, --1.42056749162695E-01, -+1.39964149420683E+00, -// RT4 -+0 , -+0 , -+0 , -+0 , -+0 , --1.19442341030461E-13, --2.34074833275956E-12, -+6.861649627426E-12 , -+6.082671496226E-10 , -+5.381160105420E-09 , --6.253297138700E-08 , --2.135966835050E-06 , --2.373394341886E-05 , -+2.88711171412814E-06, -+4.85221195290753E-02, --1.04346091985269E+00, -+7.89901551676692E+00, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+7.95526040108997E-15, --2.48593096128045E-13, -+4.761246208720E-12 , --9.535763686605E-11 , -+2.225273630974E-09 , --4.49796778054865E-08, -+9.17812870287386E-07, --1.86764236490502E-05, -+3.76807779068053E-04, --8.10456360143408E-03, -+2.01097936411496E-01, -// WT1 -+0 , -+0 , -+0 , -+0 , -+1.25678686624734E-15, --2.34266248891173E-14, -+3.973252415832E-13 , --6.830539401049E-12 , -+1.140771033372E-10 , --1.82546185762009E-09, -+2.77209637550134E-08, --4.01726946190383E-07, -+5.48227244014763E-06, --6.95676245982121E-05, -+8.05193921815776E-04, --8.15528438784469E-03, -+9.71769901268114E-02, -// WT2 -+0 , -+0 , -+0 , --8.20929494859896E-16, -+1.37356038393016E-14, --2.022863065220E-13 , -+3.058055403795E-12 , --4.387890955243E-11 , -+5.923946274445E-10 , --7.503659964159E-09 , -+8.851599803902E-08 , --9.65561998415038E-07, -+9.60884622778092E-06, --8.56551787594404E-05, -+6.66057194311179E-04, --4.17753183902198E-03, -+2.25443826852447E-02, -// WT3 -+0 , --1.08764612488790E-17, -+1.85299909689937E-16, --2.730195628655E-15 , -+4.127368817265E-14 , --5.881379088074E-13 , -+7.805245193391E-12 , --9.632707991704E-11 , -+1.099047050624E-09 , --1.15042731790748E-08, -+1.09415155268932E-07, --9.33687124875935E-07, -+7.02338477986218E-06, --4.53759748787756E-05, -+2.41722511389146E-04, --9.75935943447037E-04, -+2.57520532789644E-03, -// WT4 -+7.28996979748849E-19, --1.26518146195173E-17, -+1.886145834486E-16 , --2.876728287383E-15 , -+4.114588668138E-14 , --5.44436631413933E-13, -+6.64976446790959E-12, --7.44560069974940E-11, -+7.57553198166848E-10, --6.92956101109829E-09, -+5.62222859033624E-08, --3.97500114084351E-07, -+2.39039126138140E-06, --1.18023950002105E-05, -+4.52254031046244E-05, --1.21113782150370E-04, -+1.75013126731224E-04, -//}; -//static double POLY5_15[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , --4.16387977337393E-17, -+7.20872997373860E-16, -+1.395993802064E-14 , -+3.660484641252E-14 , --4.154857548139E-12 , -+2.301379846544E-11 , --1.033307012866E-09 , -+3.997777641049E-08 , --9.35118186333939E-07, -+2.38589932752937E-05, --5.35185183652937E-04, -+8.85218988709735E-03, -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , --4.56279214732217E-16, -+6.24941647247927E-15, -+1.737896339191E-13 , -+8.964205979517E-14 , --3.538906780633E-11 , -+9.561341254948E-11 , --9.772831891310E-09 , -+4.240340194620E-07 , --1.02384302866534E-05, -+2.57987709704822E-04, --5.54735977651677E-03, -+8.68245143991948E-02, -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , --2.52879337929239E-15, -+2.13925810087833E-14, -+7.884307667104E-13 , --9.023398159510E-13 , --5.814101544957E-11 , --1.333480437968E-09 , --2.217064940373E-08 , -+1.643290788086E-06 , --4.39602147345028E-05, -+1.08648982748911E-03, --2.13014521653498E-02, -+2.94150684465425E-01, -// RT3 -+0 , -+0 , -+0 , -+0 , -+0 , --6.42391438038888E-15, -+5.37848223438815E-15, -+8.960828117859E-13 , -+5.214153461337E-11 , --1.106601744067E-10 , --2.007890743962E-08 , -+1.543764346501E-07 , -+4.520749076914E-06 , --1.88893338587047E-04, -+4.73264487389288E-03, --7.91197893350253E-02, -+8.60057928514554E-01, -// RT4 -+0 , -+0 , -+0 , -+0 , --2.24366166957225E-14, -+4.87224967526081E-14, -+5.587369053655E-12 , --3.045253104617E-12 , --1.223983883080E-09 , --2.05603889396319E-09, -+2.58604071603561E-07, -+1.34240904266268E-06, --5.72877569731162E-05, --9.56275105032191E-04, -+4.23367010370921E-02, --5.76800927133412E-01, -+3.87328263873381E+00, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , -+8.98007931950169E-15, -+7.25673623859497E-14, -+5.851494250405E-14 , --4.234204823846E-11 , -+3.911507312679E-10 , --9.65094802088511E-09, -+3.42197444235714E-07, --7.51821178144509E-06, -+1.94218051498662E-04, --5.38533819142287E-03, -+1.68122596736809E-01, -// WT1 -+0, -+0, -+0, -+0, -+0 , --1.05490525395105E-15, -+1.96855386549388E-14, --5.500330153548E-13 , -+1.003849567976E-11 , --1.720997242621E-10 , -+3.533277061402E-09 , --6.389171736029E-08 , -+1.046236652393E-06 , --1.73148206795827E-05, -+2.57820531617185E-04, --3.46188265338350E-03, -+7.03302497508176E-02, -// WT2 -+0, -+0, -+0, -+0, -+3.60020423754545E-16, --6.24245825017148E-15, -+9.945311467434E-14 , --1.749051512721E-12 , -+2.768503957853E-11 , --4.08688551136506E-10, -+6.04189063303610E-09, --8.23540111024147E-08, -+1.01503783870262E-06, --1.20490761741576E-05, -+1.26928442448148E-04, --1.05539461930597E-03, -+1.15543698537013E-02, -// WT3 -+0 , -+0 , -+2.51163533058925E-18, --4.31723745510697E-17, -+6.557620865832E-16 , --1.016528519495E-14 , -+1.491302084832E-13 , --2.06638666222265E-12, -+2.67958697789258E-11, --3.23322654638336E-10, -+3.63722952167779E-09, --3.75484943783021E-08, -+3.49164261987184E-07, --2.92658670674908E-06, -+2.12937256719543E-05, --1.19434130620929E-04, -+6.45524336158384E-04, -// WT4 -+0 , --1.29043630202811E-19, -+2.16234952241296E-18, --3.107631557965E-17 , -+4.570804313173E-16 , --6.301348858104E-15 , -+8.031304476153E-14 , --9.446196472547E-13 , -+1.018245804339E-11 , --9.96995451348129E-11, -+8.77489010276305E-10, --6.84655877575364E-09, -+4.64460857084983E-08, --2.66924538268397E-07, -+1.24621276265907E-06, --4.30868944351523E-06, -+9.94307982432868E-06, -//}; -//static double POLY5_20[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+1.91875764545740E-16, -+7.8357401095707E-16 , --3.260875931644E-14 , --1.186752035569E-13 , -+4.275180095653E-12 , -+3.357056136731E-11 , --1.123776903884E-09 , -+1.231203269887E-08 , --3.99851421361031E-07, -+1.45418822817771E-05, --3.49912254976317E-04, -+6.67768703938812E-03, -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+2.02778478673555E-15, -+1.01640716785099E-14, --3.385363492036E-13 , --1.615655871159E-12 , -+4.527419140333E-11 , -+3.853670706486E-10 , --1.184607130107E-08 , -+1.347873288827E-07 , --4.47788241748377E-06, -+1.54942754358273E-04, --3.55524254280266E-03, -+6.44912219301603E-02, -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+7.79850771456444E-15, -+6.00464406395001E-14, --1.249779730869E-12 , --1.020720636353E-11 , -+1.814709816693E-10 , -+1.766397336977E-09 , --4.603559449010E-08 , -+5.863956443581E-07 , --2.03797212506691E-05, -+6.31405161185185E-04, --1.30102750145071E-02, -+2.10244289044705E-01, -// RT3 -+0 , -+0 , -+0 , -+0 , --2.92397030777912E-15, -+1.94152129078465E-14, -+4.859447665850E-13 , --3.217227223463E-12 , --7.484522135512E-11 , -+7.19101516047753E-10, -+6.88409355245582E-09, --1.44374545515769E-07, -+2.74941013315834E-06, --1.02790452049013E-04, -+2.59924221372643E-03, --4.35712368303551E-02, -+5.62170709585029E-01, -// RT4 -+0 , -+0 , -+0 , -+0 , -+1.17976126840060E-14, -+1.24156229350669E-13, --3.892741622280E-12 , --7.755793199043E-12 , -+9.492190032313E-10 , --4.98680128123353E-09, --1.81502268782664E-07, -+2.69463269394888E-06, -+2.50032154421640E-05, --1.33684303917681E-03, -+2.29121951862538E-02, --2.45653725061323E-01, -+1.89999883453047E+00, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+1.74841995087592E-15, --6.95671892641256E-16, --3.000659497257E-13 , -+2.021279817961E-13 , -+3.853596935400E-11 , -+1.461418533652E-10 , --1.014517563435E-08 , -+1.132736008979E-07 , --2.86605475073259E-06, -+1.21958354908768E-04, --3.86293751153466E-03, -+1.45298342081522E-01, -// WT1 -+0, -+0, -+0, -+0, -+0 , --1.11199320525573E-15, -+1.85007587796671E-15, -+1.220613939709E-13 , -+1.275068098526E-12 , --5.341838883262E-11 , -+6.161037256669E-10 , --1.009147879750E-08 , -+2.907862965346E-07 , --6.12300038720919E-06, -+1.00104454489518E-04, --1.80677298502757E-03, -+5.78009914536630E-02, -// WT2 -+0, -+0, -+0, -+0, -+0 , --9.49816486853687E-16, -+6.67922080354234E-15, -+2.606163540537E-15 , -+1.983799950150E-12 , --5.400548574357E-11 , -+6.638043374114E-10 , --8.799518866802E-09 , -+1.791418482685E-07 , --2.96075397351101E-06, -+3.38028206156144E-05, --3.58426847857878E-04, -+8.39213709428516E-03, -// WT3 -+0 , -+0 , -+0 , -+0 , -+1.33829971060180E-17, --3.44841877844140E-16, -+4.745009557656E-15 , --6.033814209875E-14 , -+1.049256040808E-12 , --1.70859789556117E-11, -+2.15219425727959E-10, --2.52746574206884E-09, -+3.27761714422960E-08, --3.90387662925193E-07, -+3.46340204593870E-06, --2.43236345136782E-05, -+3.54846978585226E-04, -// WT4 -+0 , -+0 , -+2.69412277020887E-20, --4.24837886165685E-19, -+6.030500065438E-18 , --9.069722758289E-17 , -+1.246599177672E-15 , --1.56872999797549E-14, -+1.87305099552692E-13, --2.09498886675861E-12, -+2.11630022068394E-11, --1.92566242323525E-10, -+1.62012436344069E-09, --1.23621614171556E-08, -+7.72165684563049E-08, --3.59858901591047E-07, -+2.43682618601000E-06, -//}; -//static double POLY5_25[] = { -// RT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --1.13927848238726E-15, -+7.39404133595713E-15, -+1.445982921243E-13 , --2.676703245252E-12 , -+5.823521627177E-12 , -+2.17264723874381E-10, -+3.56242145897468E-09, --3.03763737404491E-07, -+9.46859114120901E-06, --2.30896753853196E-04, -+5.24663913001114E-03, -// RT1 -+0 , -+0 , -+0 , -+0 , -+0 , -+2.89872355524581E-16, --1.22296292045864E-14, -+6.184065097200E-14 , -+1.649846591230E-12 , --2.729713905266E-11 , -+3.709913790650E-11 , -+2.216486288382E-09 , -+4.616160236414E-08 , --3.32380270861364E-06, -+9.84635072633776E-05, --2.30092118015697E-03, -+5.00845183695073E-02, -// RT2 -+0 , -+0 , -+0 , -+0 , -+0 , -+1.97068646590923E-15, --4.89419270626800E-14, -+1.136466605916E-13 , -+7.546203883874E-12 , --9.635646767455E-11 , --8.295965491209E-11 , -+7.534109114453E-09 , -+2.699970652707E-07 , --1.42982334217081E-05, -+3.78290946669264E-04, --8.03133015084373E-03, -+1.58689469640791E-01, -// RT3 -+0 , -+0 , -+0 , -+0 , -+0 , -+1.33642069941389E-14, --1.55850612605745E-13, --7.522712577474E-13 , -+3.209520801187E-11 , --2.075594313618E-10 , --2.070575894402E-09 , -+7.323046997451E-09 , -+1.851491550417E-06 , --6.37524802411383E-05, -+1.36795464918785E-03, --2.42051126993146E-02, -+3.97847167557815E-01, -// RT4 -+0 , -+0 , -+0 , -+0 , -+0 , --6.07053986130526E-14, -+1.04447493138843E-12, --4.286617818951E-13 , --2.632066100073E-10 , -+4.804518986559E-09 , --1.835675889421E-08 , --1.068175391334E-06 , -+3.292234974141E-05 , --5.94805357558251E-04, -+8.29382168612791E-03, --9.93122509049447E-02, -+1.09857804755042E+00, -// WT0 -+0 , -+0 , -+0 , -+0 , -+0 , -+0 , --9.10338640266542E-15, -+1.00438927627833E-13, -+7.817349237071E-13 , --2.547619474232E-11 , -+1.479321506529E-10 , -+1.52314028857627E-09, -+9.20072040917242E-09, --2.19427111221848E-06, -+8.65797782880311E-05, --2.82718629312875E-03, -+1.28718310443295E-01, -// WT1 -+0, -+0, -+0, -+0, -+0, -+0 , -+5.52380927618760E-15, --6.43424400204124E-14, --2.358734508092E-13 , -+8.261326648131E-12 , -+9.229645304956E-11 , --5.68108973828949E-09, -+1.22477891136278E-07, --2.11919643127927E-06, -+4.23605032368922E-05, --1.14423444576221E-03, -+5.06607252890186E-02, -// WT2 -+0, -+0, -+0, -+0, -+0, -+0 , -+3.99457454087556E-15, --5.11826702824182E-14, --4.157593182747E-14 , -+4.214670817758E-12 , -+6.705582751532E-11 , --3.36086411698418E-09, -+6.07453633298986E-08, --7.40736211041247E-07, -+8.84176371665149E-06, --1.72559275066834E-04, -+7.16639814253567E-03, -// WT3 -+0 , -+0 , -+0 , -+0 , --2.14649508112234E-18, --2.45525846412281E-18, -+6.126212599772E-16 , --8.526651626939E-15 , -+4.826636065733E-14 , --3.39554163649740E-13, -+1.67070784862985E-11, --4.42671979311163E-10, -+6.77368055908400E-09, --7.03520999708859E-08, -+6.04993294708874E-07, --7.80555094280483E-06, -+2.85954806605017E-04, -// WT4 -+0 , -+0 , -+0 , --5.63938733073804E-21, -+6.92182516324628E-20, --1.586937691507E-18 , -+3.357639744582E-17 , --4.810285046442E-16 , -+5.386312669975E-15 , --6.117895297439E-14 , -+8.441808227634E-13 , --1.18527596836592E-11, -+1.36296870441445E-10, --1.17842611094141E-09, -+7.80430641995926E-09, --5.97767417400540E-08, -+1.65186146094969E-06, -//}; -//static double POLY5_40[] = { -// RT0 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0 , --1.73363958895356E-06, -+1.19921331441483E-04, --1.59437614121125E-02, -+1.13467897349442E+00, --4.47216460864586E+01, -+1.06251216612604E+03, --1.52073917378512E+04, -+1.20662887111273E+05, --4.07186366852475E+05, -// RT1 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0 , --1.60102542621710E-05, -+1.10331262112395E-03, --1.50043662589017E-01, -+1.05563640866077E+01, --4.10468817024806E+02, -+9.62604416506819E+03, --1.35888069838270E+05, -+1.06107577038340E+06, --3.51190792816119E+06, -// RT2 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0 , --4.48880032128422E-05, -+2.69025112122177E-03, --4.01048115525954E-01, -+2.78360021977405E+01, --1.04891729356965E+03, -+2.36985942687423E+04, --3.19504627257548E+05, -+2.34879693563358E+06, --7.16341568174085E+06, -// RT3 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0 , --6.38526371092582E-05, --2.29263585792626E-03, --7.65735935499627E-02, -+9.12692349152792E+00, --2.32077034386717E+02, -+2.81839578728845E+02, -+9.59529683876419E+04, --1.77638956809518E+06, -+1.02489759645410E+07, -// RT4 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0 , --3.59049364231569E-05, --2.25963977930044E-02, -+1.12594870794668E+00, --4.56752462103909E+01, -+1.05804526830637E+03, --1.16003199605875E+04, --4.07297627297272E+04, -+2.22215528319857E+06, --1.61196455032613E+07, -// WT0 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+2.45410444871290E-08, --5.44045676414454E-05, -+4.69761739388539E-03, --3.44524636310293E-01, -+1.86783516260836E+01, --6.65977874814000E+02, -+1.52475971245819E+04, --2.16412375650404E+05, -+1.73258425282146E+06, --5.97706577273881E+06, -// WT1 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0 , -+2.77778345870650E-05, --2.22835017655890E-03, -+1.61077633475573E-01, --8.96743743396132E+00, -+3.28062687293374E+02, --7.65722701219557E+03, -+1.10255055017664E+05, --8.92528122219324E+05, -+3.10638627744347E+06, -// WT2 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0 , -+1.83574464457207E-05, --1.54837969489927E-03, -+1.18520453711586E-01, --6.69649981309161E+00, -+2.44789386487321E+02, --5.68832664556359E+03, -+8.14507604229357E+04, --6.55181056671474E+05, -+2.26410896607237E+06, -// WT3 -+0, -+0, -+0, -+0, -+0, -+0, -+0, --2.40799435809950E-08, -+8.12621667601546E-06, --9.04491430884113E-04, -+6.37686375770059E-02, --2.96135703135647E+00, -+9.15142356996330E+01, --1.86971865249111E+03, -+2.42945528916947E+04, --1.81852473229081E+05, -+5.96854758661427E+05, -// WT4 -+0, -+0, -+0, -+0, -+0, -+0, -+0, --4.61100906133970E-10, -+1.43069932644286E-07, --1.63960915431080E-05, -+1.15791154612838E-03, --5.30573476742071E-02, -+1.61156533367153E+00, --3.23248143316007E+01, -+4.12007318109157E+02, --3.02260070158372E+03, -+9.71575094154768E+03, -//}; -//static double POLY5_59[] = { -// RT0 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, --2.43758528330205E-02, -+2.07301567989771E+00, --6.45964225381113E+01, -+7.14160088655470E+02, -+0, -+0, -+0, -// RT1 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, --2.28861955413636E-01, -+1.93190784733691E+01, --5.99774730340912E+02, -+6.61844165304871E+03, -+0, -+0, -+0, -// RT2 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, --6.95053039285586E-01, -+5.76874090316016E+01, --1.77704143225520E+03, -+1.95366082947811E+04, -+0, -+0, -+0, -// RT3 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, --1.58072809087018E+00, -+1.27050801091948E+02, --3.86687350914280E+03, -+4.23024828121420E+04, -+0, -+0, -+0, -// RT4 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, --3.33963830405396E+00, -+2.51830424600204E+02, --7.57728527654961E+03, -+8.21966816595690E+04, -+0, -+0, -+0, -// WT0 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, --3.56569330040085E-05, -+1.14288667818648E-03, --1.08701946511941E-02, -+0, -+0, -+0, -+0, -+0, -+0, -// WT1 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+2.09539509123135E-05, --6.87646614786982E-04, -+6.68743788585688E-03, -+0, -+0, -+0, -+0, -+0, -+0, -// WT2 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+1.34547929260279E-05, --4.19389884772726E-04, -+3.87706687610809E-03, -+0, -+0, -+0, -+0, -+0, -+0, -// WT3 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+1.23464092261605E-06, --3.55224564275590E-05, -+3.03274662192286E-04, -+0, -+0, -+0, -+0, -+0, -+0, -// WT4 -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+0, -+1.35482430510942E-08, --3.27722199212781E-07, -+2.41522703684296E-06, -+0, -+0, -+0, -+0, -+0, -+0, -//}; -//static double POLY5_RBASE[] = { -1.17581320211778E-01, -1.07456201243690E+00, -3.08593744371754E+00, -6.41472973366203E+00, -1.18071894899717E+01, -//}; -//static double POLY5_WBASE[] = { -6.89284669864039E-01, -2.70967405960535E-01, -3.82231610015404E-02, -1.51614186862443E-03, -8.62130526143657E-06, -//}; -}; - -__device__ -inline void polyfit_roots(int nroots, double x, double* rr, double* ww); - -template __device__ -inline void GINTrys_root(double x, double *rw) -{ - polyfit_roots(NROOTS, x, &rw[0], &rw[NROOTS]); -} - -template<> __device__ -inline void GINTrys_root<1>(double x, double * rw) { - if (x < 3.e-7) { - rw[0] = 0.5; - rw[1] = 1.; - } else { - double tt = sqrt(x); - double fmt0 = SQRTPIE4 / tt * erf(tt); - rw[1] = fmt0; - double e = exp(-x); - double b = .5 / x; - double fmt1 = b * (fmt0 - e); - rw[0] = fmt1 / (fmt0 - fmt1); - } -} - -template<> __device__ -inline void GINTrys_root<2>(double x, double *rw) +template __device__ +static void GINTrys_root(double x, double *rw) { - double rt0, rt1, wt0, wt1, y, z, cw, cr, ex, x1, x2, sx, f1; - double *p; - - if (x < 3e-7) { - rt0 = 1.30693606237085E-01 -2.90430236082028E-02 *x; - rt1 = 2.86930639376291E+00 -6.37623643058102E-01 *x; - wt0 = 6.52145154862545E-01 -1.22713621927067E-01 *x; - wt1 = 3.47854845137453E-01 -2.10619711404725E-01 *x; - } else { - ex = exp(-x); - x1 = 1 / x; - sx = sqrt(PIE4 * x1); - if (x < 33.) { - y = x; - z = x; - rt0 = 0; - rt1 = 0; - wt0 = 0; - cr = 1.; - if (x < 1.) { - wt0 = ex; - cw = x * 2; - p = FITTING_DATA + POLY2_1; - } else if (x < 3.) { - y = x - 2.0; - z = y; - wt0 = ex; - cw = x * 2; - p = FITTING_DATA + POLY2_3; - } else if (x < 5.){ - y = x - 4.0; - z = y; - wt0 = ex; - cw = x * 2; - p = FITTING_DATA + POLY2_5; - } else if (x < 10.) { - y = x - 7.5; - z = x1; - cw = ex; - wt0 = sx; - p = FITTING_DATA + POLY2_10; - - } else { - x2 = x1 * x1; - cw = ex * x2; - if (x < 15.) { - cw *= x2; - p = FITTING_DATA + POLY2_15; - } else { - p = FITTING_DATA + POLY2_33; - } - cr = cw; - wt0 = sx; - rt0 = FITTING_DATA[POLY2_RBASE+0]/(x-FITTING_DATA[POLY2_RBASE+0]); - rt1 = FITTING_DATA[POLY2_RBASE+1]/(x-FITTING_DATA[POLY2_RBASE+1]); - } - - rt0 += FP15(y) * cr; p += 15; - rt1 += FP15(y) * cr; p += 15; - wt0 += FP15(z) * cw; - f1 = (wt0-ex)*x1*.5; - wt1 = ((f1-wt0)*rt0+f1) * (1.+rt1)/(rt1-rt0); - wt0 -= wt1; - - } else { - rt0 = FITTING_DATA[POLY2_RBASE+0]/(x-FITTING_DATA[POLY2_RBASE+0]); - rt1 = FITTING_DATA[POLY2_RBASE+1]/(x-FITTING_DATA[POLY2_RBASE+1]); - wt0 = FITTING_DATA[POLY2_WBASE+0]*sx; - wt1 = FITTING_DATA[POLY2_WBASE+1]*sx; - p = FITTING_DATA + POLY2_40; - if (x < 40.) { - rt0 += (p[0]*x + p[1]) * ex; - rt1 += (p[2]*x + p[3]) * ex; - wt0 += (p[4]*x + p[5]) * ex; - wt1 += (p[6]*x + p[7]) * ex; - } + constexpr int off = NROOTS * (NROOTS - 1) / 2; + const double t = sqrt(PIE4/x); + + if (x<3.0e-7){ + for (int rt_id = 0; rt_id < NROOTS; ++rt_id) { + const double r = ROOT_SMALLX_R0[off+rt_id] + ROOT_SMALLX_R1[off+rt_id] * x; + const double w = ROOT_SMALLX_W0[off+rt_id] + ROOT_SMALLX_W1[off+rt_id] * x; + rw[rt_id] = r / (1 - r); + rw[rt_id+NROOTS] = w; } + return; } - rw[0] = rt0; - rw[1] = rt1; - rw[2] = wt0; - rw[3] = wt1; -} - -template<> __device__ -inline void GINTrys_root<3>(double x, double *rw) -{ - double rt0, rt1, rt2, wt0, wt1, wt2, t1, t2, t3, a1, a2, f1, f2; - double y, z, cw, cr, ex, x1, sx; - double *p; - - if (x < 3.e-7) { - rt0 = 6.03769246832797E-02 -9.28875764357368E-03 *x; - rt1 = 7.76823355931043E-01 -1.19511285527878E-01 *x; - rt2 = 6.66279971938567E+00 -1.02504611068957E+00 *x; - wt0 = 4.67913934572691E-01 -5.64876917232519E-02 *x; - wt1 = 3.60761573048137E-01 -1.49077186455208E-01 *x; - wt2 = 1.71324492379169E-01 -1.27768455150979E-01 *x; - } else { - ex = exp(-x); - x1 = 1. / x; - sx = sqrt(PIE4 * x1); - if (x < 33.) { - y = x; - z = x; - rt0 = 0; - rt1 = 0; - rt2 = 0; - wt0 = 0; - cr = 1.; - if (x < 5.) { - if (x < 1.) { - p = FITTING_DATA + POLY3_1; - } else if (x < 3.) { - y = x - 2.0; - z = y; - p = FITTING_DATA + POLY3_3; - } else { // x < 5 - y = x - 4.0; - z = y; - p = FITTING_DATA + POLY3_5; - } - } else { - cw = ex; - wt0 = sx; - if (x < 10.) { - y = x - 7.5; - z = x1; - p = FITTING_DATA + POLY3_10; - } else if (x < 15) { - y = x - 12.5; - z = x1; - p = FITTING_DATA + POLY3_15; - } else { - cr = ex * x1 * x1; - if (x < 20) { - cr *= x1; - p = FITTING_DATA + POLY3_20; - } else { // x < 33 - p = FITTING_DATA + POLY3_33; - } - cw = cr; - rt0 = FITTING_DATA[POLY3_RBASE+0]/(x-FITTING_DATA[POLY3_RBASE+0]); - rt1 = FITTING_DATA[POLY3_RBASE+1]/(x-FITTING_DATA[POLY3_RBASE+1]); - rt2 = FITTING_DATA[POLY3_RBASE+2]/(x-FITTING_DATA[POLY3_RBASE+2]); - } - } - - rt0 += FP14(y)*cr; p += 14; - rt1 += FP14(y)*cr; p += 14; - rt2 += FP14(y)*cr; p += 14; - f2 = FP14(z); - - if (x < 5.) { - f1 = ((x+x)*f2+ex)/3.; - wt0 = (x+x)*f1+ex; - } else { - wt0 += f2*cw; - f1 = (wt0-ex)*x1*.5; - f2 = (f1*3-ex)*x1*.5; - } - t1 = rt0/(rt0+1.); - t2 = rt1/(rt1+1.); - t3 = rt2/(rt2+1.); - a1 = f1-t1*wt0; - a2 = f2-t1*f1; - wt1 = (t3*a1-a2)/((t3-t2)*(t2-t1)); - wt2 = (a2-t2*a1)/((t3-t2)*(t3-t1)); - wt0 -= wt1 + wt2; - } else { // x >= 33 - rt0 = FITTING_DATA[POLY3_RBASE+0]/(x-FITTING_DATA[POLY3_RBASE+0]); - rt1 = FITTING_DATA[POLY3_RBASE+1]/(x-FITTING_DATA[POLY3_RBASE+1]); - rt2 = FITTING_DATA[POLY3_RBASE+2]/(x-FITTING_DATA[POLY3_RBASE+2]); - wt0 = FITTING_DATA[POLY3_WBASE+0] * sx; - wt1 = FITTING_DATA[POLY3_WBASE+1] * sx; - wt2 = FITTING_DATA[POLY3_WBASE+2] * sx; - if (x < 47.) { - p = FITTING_DATA + POLY3_47; - rt0 += FP4(x)*ex; p += 4; - rt1 += FP4(x)*ex; p += 4; - rt2 += FP4(x)*ex; p += 4; - wt0 += FP4(x)*ex; p += 4; - wt1 += FP4(x)*ex; p += 4; - wt2 += FP4(x)*ex; - } + if (x>35+NROOTS*5){ + for (int rt_id = 0; rt_id < NROOTS; ++rt_id) { + const double r = ROOT_LARGEX_R_DATA[off+rt_id] / x; + const double w = ROOT_LARGEX_W_DATA[off+rt_id] * t; + rw[rt_id] = r / (1 - r); + rw[rt_id+NROOTS] = w; } + return; } - rw[0] = rt0; - rw[1] = rt1; - rw[2] = rt2; - rw[3] = wt0; - rw[4] = wt1; - rw[5] = wt2; -} -template<> __device__ -inline void GINTrys_root<4>(double x, double *rw) -{ - double rt0, rt1, rt2, rt3, wt0, wt1, wt2, wt3; - double y, z, cr, cw, ex, x1, sx; - double *p; - - if (x <= 3.0e-7) { - rt0 = 3.48198973061471E-02 -4.09645850660395E-03 *x; - rt1 = 3.81567185080042E-01 -4.48902570656719E-02 *x; - rt2 = 1.73730726945891E+00 -2.04389090547327E-01 *x; - rt3 = 1.18463056481549E+01 -1.39368301742312E+00 *x; - wt0 = 3.62683783378362E-01 -3.13844305713928E-02 *x; - wt1 = 3.13706645877886E-01 -8.98046242557724E-02 *x; - wt2 = 2.22381034453372E-01 -1.29314370958973E-01 *x; - wt3 = 1.01228536290376E-01 -8.28299075414321E-02 *x; - } else { - ex = exp(-x); - x1 = 1. / x; - sx = sqrt(PIE4*x1); - y = x; - z = x; - if (x <= 20) { - rt0 = 0; - rt1 = 0; - rt2 = 0; - rt3 = 0; - wt0 = 0; - wt1 = 0; - wt2 = 0; - wt3 = 0; - cr = 1; - cw = 1; - if (x <= 1.0) { - p = FITTING_DATA + POLY4_1; - } else if (x <= 5) { - y = x - 3.0; - z = y; - p = FITTING_DATA + POLY4_5; - } else if (x <= 10) { - y = x - 7.5; - z = y; - p = FITTING_DATA + POLY4_10; - } else if (x <= 15) { - y = x - 12.5; - z = x1; - cw = ex; - wt0 = sx; - p = FITTING_DATA + POLY4_15; - } else { // x <= 20 - y = x - 17.5; - z = x1; - cw = ex; - wt0 = sx; - p = FITTING_DATA + POLY4_20; - } - } else { - rt0 = FITTING_DATA[POLY4_RBASE+0]/(x-FITTING_DATA[POLY4_RBASE+0]); - rt1 = FITTING_DATA[POLY4_RBASE+1]/(x-FITTING_DATA[POLY4_RBASE+1]); - rt2 = FITTING_DATA[POLY4_RBASE+2]/(x-FITTING_DATA[POLY4_RBASE+2]); - rt3 = FITTING_DATA[POLY4_RBASE+3]/(x-FITTING_DATA[POLY4_RBASE+3]); - wt0 = FITTING_DATA[POLY4_WBASE+0] * sx; - wt1 = FITTING_DATA[POLY4_WBASE+1] * sx; - wt2 = FITTING_DATA[POLY4_WBASE+2] * sx; - wt3 = FITTING_DATA[POLY4_WBASE+3] * sx; - cr = ex; - if (x <= 35) { - cr *= x1 * x1 * x1; - if (x <= 25) { - p = FITTING_DATA + POLY4_25; - } else { // x <= 35 - p = FITTING_DATA + POLY4_35; - } - } else if (x <= 53) { - p = FITTING_DATA + POLY4_53; - } - cw = cr; + for (int rt_id = 0; rt_id < NROOTS; ++rt_id) { + const int it = (int)(x * .4); + double *datax = ROOT_RW_DATA + DEGREE1*INTERVALS * NROOTS*(NROOTS-1); + const double u = (x - it * 2.5) * 0.8 - 1.; + const double u2 = u * 2.; + double *c = datax + (2*rt_id) * DEGREE1 * INTERVALS; + //for i in range(2, degree + 1): + // c0, c1 = c[degree-i] - c1, c0 + c1*u2 + double c0 = c[it + DEGREE *INTERVALS]; + double c1 = c[it +(DEGREE-1)*INTERVALS]; + double c2, c3; + + double r, w; +#pragma unroll + for (int n = DEGREE-2; n > 0; n-=2) { + c2 = c[it + n *INTERVALS] - c1; + c3 = c0 + c1*u2; + c1 = c2 + c3*u2; + c0 = c[it +(n-1)*INTERVALS] - c3; } - if (x <= 53) { - rt0 += FP16(y)*cr; p += 16; - rt1 += FP16(y)*cr; p += 16; - rt2 += FP16(y)*cr; p += 16; - rt3 += FP16(y)*cr; p += 16; - wt0 += FP16(z)*cw; p += 16; - wt1 += FP16(y)*cr; p += 16; - wt2 += FP16(y)*cr; p += 16; - wt3 += FP16(y)*cr; p += 16; - if (x <= 20 && x > 10) { - wt0 -= wt1 + wt2 + wt3; - } + if (DEGREE % 2 == 0) { + c2 = c[it] - c1; + c3 = c0 + c1*u2; + r = c2 + c3*u; + } else { + r = c0 + c1*u; } - } - rw[0] = rt0; - rw[1] = rt1; - rw[2] = rt2; - rw[3] = rt3; - rw[4] = wt0; - rw[5] = wt1; - rw[6] = wt2; - rw[7] = wt3; -} - -template<> __device__ -inline void GINTrys_root<5>(double x, double *rw) -{ - double rt0, rt1, rt2, rt3, rt4, wt0, wt1, wt2, wt3, wt4; - double y, cr, ex, sx; - double *p; - if (x < 3.e-7){ - rt0 = 2.26659266316985E-02 -2.15865967920897E-03 *x; - rt1 = 2.31271692140903E-01 -2.20258754389745E-02 *x; - rt2 = 8.57346024118836E-01 -8.16520023025515E-02 *x; - rt3 = 2.97353038120346E+00 -2.83193369647137E-01 *x; - rt4 = 1.84151859759051E+01 -1.75382723579439E+00 *x; - wt0 = 2.95524224714752E-01 -1.96867576909777E-02 *x; - wt1 = 2.69266719309995E-01 -5.61737590184721E-02 *x; - wt2 = 2.19086362515981E-01 -9.71152726793658E-02 *x; - wt3 = 1.49451349150580E-01 -1.02979262193565E-01 *x; - wt4 = 6.66713443086877E-02 -5.73782817488315E-02 *x; - } else { - if (x < 25) { - rt0 = 0; - rt1 = 0; - rt2 = 0; - rt3 = 0; - rt4 = 0; - wt0 = 0; - wt1 = 0; - wt2 = 0; - wt3 = 0; - wt4 = 0; - cr = 1; - if (x < 1.0){ - y = x; - p = FITTING_DATA + POLY5_1; - } else if (x < 5.0) { - y = x - 3.; - p = FITTING_DATA + POLY5_5; - } else if (x < 10.0) { - y = x - 7.5; - p = FITTING_DATA + POLY5_10; - } else if (x < 15.0) { - y = x - 12.5; - p = FITTING_DATA + POLY5_15; - } else if (x < 20.0){ - y = x - 17.5; - p = FITTING_DATA + POLY5_20; - } else { // (x < 25.0) - y = x - 22.5; - p = FITTING_DATA + POLY5_25; - } - } else { - ex = exp(-x); - sx = sqrt(PIE4/x); - y = x; - rt0 = FITTING_DATA[POLY5_RBASE+0]/(x-FITTING_DATA[POLY5_RBASE+0]); - rt1 = FITTING_DATA[POLY5_RBASE+1]/(x-FITTING_DATA[POLY5_RBASE+1]); - rt2 = FITTING_DATA[POLY5_RBASE+2]/(x-FITTING_DATA[POLY5_RBASE+2]); - rt3 = FITTING_DATA[POLY5_RBASE+3]/(x-FITTING_DATA[POLY5_RBASE+3]); - rt4 = FITTING_DATA[POLY5_RBASE+4]/(x-FITTING_DATA[POLY5_RBASE+4]); - wt0 = FITTING_DATA[POLY5_WBASE+0] * sx; - wt1 = FITTING_DATA[POLY5_WBASE+1] * sx; - wt2 = FITTING_DATA[POLY5_WBASE+2] * sx; - wt3 = FITTING_DATA[POLY5_WBASE+3] * sx; - wt4 = FITTING_DATA[POLY5_WBASE+4] * sx; - cr = ex; - if (x < 40){ - p = FITTING_DATA + POLY5_40; - } else if (x < 59) { - p = FITTING_DATA + POLY5_59; - } + // For weights + c = datax + (2*rt_id+1) * DEGREE1 * INTERVALS; + c0 = c[it + DEGREE *INTERVALS]; + c1 = c[it +(DEGREE-1)*INTERVALS]; + +#pragma unroll + for (int n = DEGREE-2; n > 0; n-=2) { + c2 = c[it + n *INTERVALS] - c1; + c3 = c0 + c1*u2; + c1 = c2 + c3*u2; + c0 = c[it +(n-1)*INTERVALS] - c3; } - if (x < 59) { - rt0 += FP17(y)*cr; p += 17; - rt1 += FP17(y)*cr; p += 17; - rt2 += FP17(y)*cr; p += 17; - rt3 += FP17(y)*cr; p += 17; - rt4 += FP17(y)*cr; p += 17; - wt0 += FP17(y)*cr; p += 17; - wt1 += FP17(y)*cr; p += 17; - wt2 += FP17(y)*cr; p += 17; - wt3 += FP17(y)*cr; p += 17; - wt4 += FP17(y)*cr; + if (DEGREE % 2 == 0) { + c2 = c[it] - c1; + c3 = c0 + c1*u2; + w = c2 + c3*u; + } else { + w = c0 + c1*u; } - } - rw[0] = rt0; - rw[1] = rt1; - rw[2] = rt2; - rw[3] = rt3; - rw[4] = rt4; - rw[5] = wt0; - rw[6] = wt1; - rw[7] = wt2; - rw[8] = wt3; - rw[9] = wt4; -} - - -__device__ -inline void _CINT_clenshaw_d1(double *rr, const double *x, double u, int nroots){ - /* - reference - https://github.com/sunqm/qcint/blob/38fa7cd87e5251e0bbb5abc549dbacc45f9da56e/src/polyfits.c - */ - int i; - double d0, d1, g0, g1; - double u2 = u * 2.; - - for (i = 0; i < nroots-1; i+=2) { - d0 = 0; - d1 = 0; - g0 = x[13+ 14*i]; - g1 = x[13+14+14*i]; - d0 = u2 * g0 - d0 + x[12+ 14*i]; - d1 = u2 * g1 - d1 + x[12+14+14*i]; - g0 = u2 * d0 - g0 + x[11+ 14*i]; - g1 = u2 * d1 - g1 + x[11+14+14*i]; - d0 = u2 * g0 - d0 + x[10+ 14*i]; - d1 = u2 * g1 - d1 + x[10+14+14*i]; - g0 = u2 * d0 - g0 + x[9 + 14*i]; - g1 = u2 * d1 - g1 + x[9 +14+14*i]; - d0 = u2 * g0 - d0 + x[8 + 14*i]; - d1 = u2 * g1 - d1 + x[8 +14+14*i]; - g0 = u2 * d0 - g0 + x[7 + 14*i]; - g1 = u2 * d1 - g1 + x[7 +14+14*i]; - d0 = u2 * g0 - d0 + x[6 + 14*i]; - d1 = u2 * g1 - d1 + x[6 +14+14*i]; - g0 = u2 * d0 - g0 + x[5 + 14*i]; - g1 = u2 * d1 - g1 + x[5 +14+14*i]; - d0 = u2 * g0 - d0 + x[4 + 14*i]; - d1 = u2 * g1 - d1 + x[4 +14+14*i]; - g0 = u2 * d0 - g0 + x[3 + 14*i]; - g1 = u2 * d1 - g1 + x[3 +14+14*i]; - d0 = u2 * g0 - d0 + x[2 + 14*i]; - d1 = u2 * g1 - d1 + x[2 +14+14*i]; - g0 = u2 * d0 - g0 + x[1 + 14*i]; - g1 = u2 * d1 - g1 + x[1 +14+14*i]; - rr[i ] = u * g0 - d0 + x[14*i ] * 0.5; - rr[(i+1)] = u * g1 - d1 + x[14*i+14] * 0.5; - } - - if (i < nroots) { - d0 = 0; - g0 = x[13+14*i]; - d0 = u2 * g0 - d0 + x[12+14*i]; - g0 = u2 * d0 - g0 + x[11+14*i]; - d0 = u2 * g0 - d0 + x[10+14*i]; - g0 = u2 * d0 - g0 + x[9 +14*i]; - d0 = u2 * g0 - d0 + x[8 +14*i]; - g0 = u2 * d0 - g0 + x[7 +14*i]; - d0 = u2 * g0 - d0 + x[6 +14*i]; - g0 = u2 * d0 - g0 + x[5 +14*i]; - d0 = u2 * g0 - d0 + x[4 +14*i]; - g0 = u2 * d0 - g0 + x[3 +14*i]; - d0 = u2 * g0 - d0 + x[2 +14*i]; - g0 = u2 * d0 - g0 + x[1 +14*i]; - rr[i] = u * g0 - d0 + x[14*i] * 0.5; + rw[rt_id] = r / (1 - r); + rw[rt_id+NROOTS] = w; } } -__device__ -inline void polyfit_roots(int nroots, double x, double* rr, double* ww) +template<> __device__ +inline void GINTrys_root<1>(double x, double *rw) { - if (x < 3.e-7){ - int off = nroots * (nroots - 1) / 2; - for (int i = 0; i < nroots; i++) { - rr[i] = POLY_SMALLX_R0[off+i] + POLY_SMALLX_R1[off+i] * x; - ww[i] = POLY_SMALLX_W0[off+i] + POLY_SMALLX_W1[off+i] * x; - } - return; - } else if (x > 35+nroots*5) { - int off = nroots * (nroots - 1) / 2; - double rt; - double t = sqrt(PIE4/x); - for (int i = 0; i < nroots; i++) { - rt = POLY_LARGEX_RT[off+i]; - rr[i] = rt / (x - rt); - ww[i] = POLY_LARGEX_WW[off+i] * t; - } - return; - } - // starting from root=6 - const double* datax = DATA_X + ((nroots-1)*nroots/2-15) * 14*31; - const double* dataw = DATA_W + ((nroots-1)*nroots/2-15) * 14*31; - int it; - double tt; - if (x <= 40) { - it = (int)(x * .4); - tt = (x - it * 2.5) * 0.8 - 1.; - } else { - x -= 40.; - it = (int)(x * .25); - tt = (x - it * 4.) * 0.5 - 1.; - it += 16; - } - int offset = nroots * 14 * it; - _CINT_clenshaw_d1(rr, datax+offset, tt, nroots); - _CINT_clenshaw_d1(ww, dataw+offset, tt, nroots); + double tt = sqrt(x); + double fmt0 = SQRTPIE4 / tt * erf(tt); + rw[1] = fmt0; + double e = exp(-x); + double b = .5 / x; + double fmt1 = b * (fmt0 - e); + rw[0] = fmt1 / (fmt0 - fmt1); + return; } template __device__ diff --git a/gpu4pyscf/lib/gint/rys_xw.cuh b/gpu4pyscf/lib/gint/rys_xw.cuh deleted file mode 100644 index c6f6a9b5..00000000 --- a/gpu4pyscf/lib/gint/rys_xw.cuh +++ /dev/null @@ -1,78685 +0,0 @@ -__device__ -static double DATA_X[] = { -/* root=6 base[0]=0.0 */ - 2.89997626587128951e-02, - -1.38283203321371549e-03, - 4.90123491128919878e-05, - -1.52441499949787395e-06, - 4.36236281357860862e-08, - -1.17013639910324496e-09, - 2.95444793613339946e-11, - -7.00778192694614005e-13, - 1.53944148960478589e-14, - -3.05557470241521788e-16, - 5.03095618996754473e-18, - -5.27078930588344057e-20, - -5.52938274512611150e-22, - 7.34288597624025887e-23, - 2.84588229037201268e-01, - -1.37069245554686907e-02, - 4.57279273263211264e-04, - -1.19151902658947535e-05, - 2.31868175862158198e-07, - -2.40666613692062216e-09, - -4.14925950176661374e-11, - 2.91484083549932738e-12, - -7.76218456955175350e-14, - 7.55646276626551849e-16, - 3.05882706546193773e-17, - -1.81852027463530420e-18, - 4.69474231464040978e-20, - -1.77565247599077308e-22, - 9.56498423271649245e-01, - -4.69317552473567864e-02, - 1.37881347405555891e-03, - -2.34734388666831310e-05, - 1.96836923367212562e-08, - 1.01066035998163247e-08, - -1.74276354683884852e-10, - -4.34157183372568341e-12, - 2.21430382070096177e-13, - -5.13699515116067899e-16, - -1.95133599512945587e-16, - 4.37988639239853565e-18, - 1.05583599354709779e-19, - -6.16486231104738034e-21, - 2.63932146647556465e+00, - -1.32628167171575967e-01, - 3.18562831658534716e-03, - -2.11021235921111502e-05, - -6.89030214037582645e-07, - 3.96151583874924818e-09, - 4.95311642348988196e-10, - -5.83996206782267492e-14, - -4.37207974823855265e-13, - -2.56909195578923181e-15, - 4.15501392240978402e-16, - 4.89913088031447016e-18, - -4.07052571328727954e-19, - -6.29359661911105259e-21, - 8.10505826451101719e+00, - -4.17096656574409086e-01, - 7.67099846573592384e-03, - 4.58357577803379625e-06, - -6.81264308077427133e-07, - -2.68348765670797920e-08, - -3.77539657664350443e-10, - 9.28163114693297964e-12, - 6.12605559757070921e-13, - 1.07246744359508874e-14, - -2.57148758702041669e-16, - -1.93692365274355731e-17, - -3.31814614631768301e-19, - 1.41507918904700670e-20, - 4.76754169657270310e+01, - -2.49502133467614717e+00, - 3.55346670237348811e-02, - 3.86658222415551739e-05, - 6.73474403190260745e-07, - 5.15700133064762639e-09, - -2.53897719650546641e-10, - -1.68663983042339312e-11, - -6.55508927852116921e-13, - -2.00781038005366292e-14, - -5.19280341672476101e-16, - -1.03191364082005669e-17, - 1.81224635524630800e-19, - 4.71578193877246221e-20, -/* root=6 base[1]=2.5 */ - 2.41514623624493191e-02, - -1.05359730703498519e-03, - 3.42436672357273534e-05, - -9.80920126639870240e-07, - 2.59714569092563626e-08, - -6.49754367218156943e-10, - 1.54158423290734186e-11, - -3.49918743590966772e-13, - 7.45574923202658746e-15, - -1.49782439204642031e-16, - 2.89689762125635828e-18, - -3.71143990289835741e-20, - 4.57633918305747464e-22, - -1.35562534874629082e-23, - 2.36255361428731103e-01, - -1.05614424586147251e-02, - 3.34857155278298014e-04, - -8.62139411311366450e-06, - 1.79063856108231992e-07, - -2.67338383561487307e-09, - 1.03986276172853932e-11, - 9.82730515122843196e-13, - -4.21707729344180405e-14, - 9.64768105296178460e-16, - -8.20535395361347847e-18, - -1.98282693596286827e-19, - 1.67537176138453487e-20, - -6.57155659654187536e-22, - 7.89074205723015565e-01, - -3.70088818400262920e-02, - 1.10487641059977496e-03, - -2.17962923432699425e-05, - 1.74045344477037519e-07, - 5.20529517033775149e-09, - -2.07724672886557101e-10, - 1.36513598082853843e-12, - 1.14869016789684925e-13, - -3.97862482747552507e-15, - 1.38009378005221868e-17, - 3.49426683163498923e-18, - -9.60416681248246944e-20, - -1.09640086492744088e-21, - 2.15792358555883412e+00, - -1.08333359518376013e-01, - 2.87089270113663302e-03, - -3.08758072809867335e-05, - -4.99158953672690265e-07, - 1.42813872263907458e-08, - 3.07428650646162037e-10, - -1.22626914580151985e-11, - -2.33610402330881400e-13, - 1.23923905003546688e-14, - 2.00507423836836081e-16, - -1.24164799043896645e-17, - -1.45057747697048514e-19, - 1.23316659393370929e-20, - 6.55943729617973492e+00, - -3.55737335305186531e-01, - 7.64163953185030640e-03, - -1.09708080122447594e-05, - -1.27495930604138799e-06, - -3.03205609175854409e-08, - 1.90297268007911366e-10, - 3.12852041504055657e-11, - 5.94500836833543670e-13, - -1.71591186797429265e-14, - -1.02500483277119244e-15, - -3.46747257397773112e-18, - 1.09672729711908181e-18, - 2.39554857123757847e-20, - 3.82670899229868624e+01, - -2.20870017112943362e+00, - 3.60650784642163463e-02, - 4.97221585991238269e-05, - 6.61774612764825730e-07, - -9.79772091720738812e-09, - -1.15946862372126015e-09, - -5.36794537415831388e-11, - -1.75148925114970675e-12, - -3.52598782635939549e-14, - 4.49617104344485998e-16, - 8.32215467423724689e-17, - 3.46135427795897414e-18, - 1.27342480471074780e-20, -/* root=6 base[2]=5.0 */ - 2.04192392757231930e-02, - -8.20539690459389545e-04, - 2.45941052304795852e-05, - -6.52137987921387424e-07, - 1.60034198097767513e-08, - -3.74643297955200146e-10, - 8.29001244631777191e-12, - -1.78170579080302016e-13, - 3.79336978783639394e-15, - -6.29929650896577250e-17, - 1.46409150557070988e-18, - -3.35390228941886712e-20, - -1.83255512904345556e-22, - -7.17629381228593771e-25, - 1.98775639117839825e-01, - -8.25164555153998398e-03, - 2.46889853270684388e-04, - -6.16355512689772513e-06, - 1.29659751221831663e-07, - -2.21650914821821612e-09, - 2.37435033286846460e-11, - 1.18237077928694413e-13, - -1.40870881125713933e-14, - 5.94126571171459705e-16, - -9.11485088955823756e-18, - -7.34956791163173138e-21, - -3.67406191548698573e-21, - -8.41876257324238110e-23, - 6.57135338893597765e-01, - -2.91625108145569072e-02, - 8.62637290400617698e-04, - -1.84307323814717101e-05, - 2.33011848988457062e-07, - 9.71308057478946093e-10, - -1.37485241735337167e-10, - 3.07216713760747672e-12, - 5.82675196501357936e-15, - -1.74671356553385934e-15, - 6.55693793489175708e-17, - -8.14347248770510608e-19, - -5.88479511209354187e-20, - 1.77786485761348914e-21, - 1.76801733562839569e+00, - -8.69603375450031246e-02, - 2.46284469294889320e-03, - -3.63027747690264607e-05, - -1.70063285283965209e-07, - 1.71348437809904572e-08, - -6.88804596404140730e-11, - -1.21529813375949502e-11, - 2.22655098288444220e-13, - 9.58107712954967599e-15, - -2.94204056492142519e-16, - -6.46840412200197178e-18, - 2.93159991234746720e-19, - 1.70115147393956648e-21, - 5.25737404064612601e+00, - -2.95520479851193396e-01, - 7.36927143612369114e-03, - -3.56468092411331601e-05, - -1.75705567305208015e-06, - -1.39340332857735191e-08, - 1.18667615362417945e-09, - 3.32511899590856276e-11, - -6.39419306916243213e-13, - -4.37865645942659614e-14, - 1.01768180757297811e-16, - 4.91722261033668732e-17, - 3.95556618424909141e-19, - -5.22232156369183972e-20, - 3.00133277956503832e+01, - -1.91764063623421865e+00, - 3.67122129965768360e-02, - 5.65939473751099931e-05, - 2.92686678413286555e-08, - -6.28145064805655770e-08, - -3.55821711379942490e-09, - -1.16711518206810159e-10, - -1.42136989770328676e-12, - 9.58642701065193288e-14, - 6.57832920708477388e-15, - 1.34120741604202898e-16, - -4.21317731525692138e-18, - -3.02136651920364685e-19, -/* root=6 base[3]=7.5 */ - 1.74864975377361682e-02, - -6.51243268136434523e-04, - 1.80884379509565028e-05, - -4.46688875978495300e-07, - 1.01592986650159208e-08, - -2.23596740798895444e-10, - 4.72297567607017589e-12, - -8.47726900947672329e-14, - 2.20735901251201299e-15, - -3.54300600303128233e-17, - -7.04577117135808501e-20, - -3.04936147370343985e-20, - 5.01984035314373504e-22, - 2.07524489210565133e-23, - 1.69296468548565837e-01, - -6.54027518935577142e-03, - 1.84013295382399734e-04, - -4.41224199722940581e-06, - 9.11073897215511221e-08, - -1.64070396074627944e-09, - 2.34375571500578466e-11, - -6.44661044484281927e-14, - 1.97466779075151648e-16, - 1.75070910677638752e-16, - -1.25534943050881573e-17, - -9.27402788082959290e-20, - 2.82961610612405053e-21, - 2.27533727688418290e-22, - 5.52976888854541548e-01, - -2.30822521588383775e-02, - 6.63977490354283818e-04, - -1.46973732945024261e-05, - 2.26329737959212788e-07, - -1.31747879782406988e-09, - -5.52895539043768273e-11, - 2.65268293359250142e-12, - -2.35667441616953221e-14, - -3.35391902506178127e-16, - 6.75780289264580321e-19, - -1.43603063161120152e-18, - 2.70980942070406031e-20, - 1.14889039163389268e-21, - 1.45679017162001734e+00, - -6.90214130499971906e-02, - 2.02162925910190708e-03, - -3.64700381276890432e-05, - 1.33725979079564444e-07, - 1.24317408903274712e-08, - -2.75760721580830027e-10, - -2.09071212237680681e-12, - 3.24306924599962653e-13, - -3.87317297807447103e-15, - -2.90997196497484063e-16, - 5.27989765896968614e-18, - 1.39656469027658465e-19, - -4.89494714318018655e-21, - 4.18980298086533498e+00, - -2.38765059585933220e-01, - 6.76937466419151763e-03, - -6.41843074086327500e-05, - -1.69320914741760650e-06, - 2.20828289205843465e-08, - 1.62420381975362063e-09, - -7.50560379199772270e-12, - -1.64690057227830347e-12, - -1.25183159660007890e-15, - 1.66708247150039985e-15, - 2.05011306976197255e-18, - -1.93826114645707115e-18, - -5.19482155771542270e-21, - 2.29343022455061494e+01, - -1.62134977544637571e+00, - 3.73345324413760990e-02, - 4.12287422526812195e-05, - -2.35147674587784725e-06, - -1.87376473250100393e-07, - -6.54291638523347288e-09, - -5.05919207328160033e-11, - 7.21990827483894363e-12, - 3.60076353185699206e-13, - 2.47412336395804041e-15, - -4.22165088255440825e-16, - -1.58036470727275657e-17, - 8.07092554431149250e-20, -/* root=6 base[4]=10.0 */ - 1.51404903495444519e-02, - -5.25516833102428584e-04, - 1.35739465102777837e-05, - -3.14435983776376941e-07, - 6.66461219128240978e-09, - -1.32000026604654202e-10, - 3.13016271568758978e-12, - -3.71344801777256192e-14, - 6.50004090328724911e-16, - -5.42577844222905820e-17, - -5.15601001142205849e-19, - 1.82045338122402278e-20, - 1.51159008872799617e-21, - 1.97167574708225365e-23, - 1.45776194043866436e-01, - -5.25747338239249910e-03, - 1.38827282402733228e-04, - -3.18703526125818077e-06, - 6.37874564860362009e-08, - -1.09691946284387781e-09, - 2.19502670062308008e-11, - -5.81344328719571759e-14, - -2.85872064780974655e-15, - -3.28411641946624967e-16, - -9.70939776824393306e-18, - 3.05110311794337911e-19, - 1.33937622350971666e-20, - 1.96553275223947117e-22, - 4.70238344856594770e-01, - -1.84166968463217139e-02, - 5.08298549521011720e-04, - -1.13354331520321753e-05, - 1.92231538189671100e-07, - -1.85184418181754896e-09, - 6.07767502306266179e-12, - 1.61699309986173617e-12, - -4.56595365978760072e-14, - -1.02851047436468055e-15, - -1.90166070824060424e-17, - 7.69237216861560111e-19, - 5.75300298658756720e-20, - 3.35108617089568118e-22, - 1.21035215804075924e+00, - -5.45460283429880857e-02, - 1.60385803418643959e-03, - -3.27020791682584150e-05, - 3.16699142116019196e-07, - 6.08746946155022988e-09, - -2.22925508667059608e-10, - 4.34804196915565923e-12, - 4.32860262071526524e-14, - -9.68746601278576086e-15, - 1.42580949928735821e-17, - 7.43755137589725384e-18, - -5.13014612989985354e-23, - 6.08110071533064294e-22, - 3.33758518802031690e+00, - -1.88104914050611388e-01, - 5.85760471436954071e-03, - -8.57992101296635299e-05, - -9.08115866025065605e-07, - 5.29804014231015473e-08, - 7.54574242412148703e-10, - -4.94144795916179606e-11, - -6.96623865934016405e-13, - 4.36186309237878276e-14, - 1.83077006703673493e-16, - -4.83994046105695672e-17, - 5.68239380140610863e-19, - 7.36690233560399473e-20, - 1.70480407250511981e+01, - -1.32167433521356648e+00, - 3.74523766088867768e-02, - -3.47675567727798252e-05, - -7.59936054669503994e-06, - -3.23758349968106647e-07, - -2.90805194483703423e-09, - 3.59305880003704035e-10, - 1.58647098884533524e-11, - -7.19264555250576429e-14, - -2.52514323088178815e-14, - -5.30983271836163199e-16, - 2.20398613342550996e-17, - 1.21568770855795985e-18, -/* root=6 base[5]=12.5 */ - 1.32340350817569518e-02, - -4.30381201746977819e-04, - 1.03657027397899196e-05, - -2.25175729152636185e-07, - 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4.29643593264583188e-29, - -4.19486104566432197e-31, - 4.98153722766437298e-33, - -1.14628275719714936e-34, - 5.17594672898538131e-36, - -2.72136259144055561e-37, - 1.35379241032763869e-38, - -6.13708341842719023e-40, - 2.30360924834015893e-20, - -1.17544854829025298e-22, - 8.99675619698324831e-25, - -7.65112877318696200e-27, - 6.83228882991566610e-29, - -6.27784529209181624e-31, - 5.90101118070110802e-33, - -5.84942891322097119e-35, - 7.62753728404045233e-37, - -2.14184172428387773e-38, - 1.07218351611313172e-39, - -5.79858763295286577e-41, - 2.92076840923885823e-42, - -1.33817934444594127e-43, -}; diff --git a/gpu4pyscf/lib/gvhf-rys/rys_roots.cuh b/gpu4pyscf/lib/gvhf-rys/rys_roots.cuh index e24ba3a4..55871872 100644 --- a/gpu4pyscf/lib/gvhf-rys/rys_roots.cuh +++ b/gpu4pyscf/lib/gvhf-rys/rys_roots.cuh @@ -416,11 +416,6 @@ __device__ static double ROOT_LARGEX_W_DATA[] = { 5.2158612689910977e-01, }; -#define MAX_ORDER 9 -#define DEGREE 13 -#define DEGREE1 (DEGREE+1) -#define INTERVAL 2.5 -#define INTERVALS 40 __device__ static double ROOT_RW_DATA[] = { // nroots = 1 // root 0 diff --git a/gpu4pyscf/lib/gvhf/constant.cu b/gpu4pyscf/lib/gvhf/constant.cu index 9b5281b9..45c0171f 100644 --- a/gpu4pyscf/lib/gvhf/constant.cu +++ b/gpu4pyscf/lib/gvhf/constant.cu @@ -17,10 +17,20 @@ #include "constant.cuh" __constant__ BasisProdCache c_bpcache; -__constant__ int16_t c_idx4c[NFffff*3]; -__constant__ int c_idx[TOT_NF*3]; -__constant__ int c_l_locs[GPU_LMAX+2]; +//__constant__ int16_t c_idx4c[NFffff*3]; -__constant__ BasisProdOffsets c_offsets[MAX_STREAMS]; -__constant__ GINTEnvVars c_envs[MAX_STREAMS]; -__constant__ JKMatrix c_jk[MAX_STREAMS]; \ No newline at end of file +// Generated with GINTinit_index1d_xyz +__constant__ int c_idx[TOT_NF*3] = { + 0, 1, 0, 0, 2, 1, 1, 0, 0, 0, 3, 2, 2, 1, 1, 1, 0, 0, 0, 0, 4, 3, 3, + 2, 2, 2, 1, 1, 1, 1, 0, 0, 0, 0, 0, 5, 4, 4, 3, 3, 3, 2, 2, 2, 2, 1, + 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 6, 5, 5, 4, 4, 4, 3, 3, 3, 3, 2, 2, 2, + 2, 2, 1, 1, 1, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 1, 0, 2, + 1, 0, 0, 1, 0, 2, 1, 0, 3, 2, 1, 0, 0, 1, 0, 2, 1, 0, 3, 2, 1, 0, 4, + 3, 2, 1, 0, 0, 1, 0, 2, 1, 0, 3, 2, 1, 0, 4, 3, 2, 1, 0, 5, 4, 3, 2, + 1, 0, 0, 1, 0, 2, 1, 0, 3, 2, 1, 0, 4, 3, 2, 1, 0, 5, 4, 3, 2, 1, 0, + 6, 5, 4, 3, 2, 1, 0, 0, 0, 0, 1, 0, 0, 1, 0, 1, 2, 0, 0, 1, 0, 1, 2, + 0, 1, 2, 3, 0, 0, 1, 0, 1, 2, 0, 1, 2, 3, 0, 1, 2, 3, 4, 0, 0, 1, 0, + 1, 2, 0, 1, 2, 3, 0, 1, 2, 3, 4, 0, 1, 2, 3, 4, 5, 0, 0, 1, 0, 1, 2, + 0, 1, 2, 3, 0, 1, 2, 3, 4, 0, 1, 2, 3, 4, 5, 0, 1, 2, 3, 4, 5, 6}; + +__constant__ int c_l_locs[GPU_LMAX+2] = {0, 1, 4, 10, 20, 35, 56, 84}; diff --git a/gpu4pyscf/lib/gvhf/constant.cuh b/gpu4pyscf/lib/gvhf/constant.cuh index 22f1d9b7..cf82935c 100644 --- a/gpu4pyscf/lib/gvhf/constant.cuh +++ b/gpu4pyscf/lib/gvhf/constant.cuh @@ -4,12 +4,8 @@ #include "gint/gint.h" extern __constant__ BasisProdCache c_bpcache; -extern __constant__ int16_t c_idx4c[NFffff*3]; +//extern __constant__ int16_t c_idx4c[NFffff*3]; extern __constant__ int c_idx[TOT_NF*3]; extern __constant__ int c_l_locs[GPU_LMAX+2]; -extern __constant__ BasisProdOffsets c_offsets[MAX_STREAMS]; -extern __constant__ GINTEnvVars c_envs[MAX_STREAMS]; -extern __constant__ JKMatrix c_jk[MAX_STREAMS]; - #endif //GPU4PYSCF_CONSTANT_CUH diff --git a/gpu4pyscf/lib/gvhf/contract_jk.cu b/gpu4pyscf/lib/gvhf/contract_jk.cu index fbfa95a7..df8593a3 100644 --- a/gpu4pyscf/lib/gvhf/contract_jk.cu +++ b/gpu4pyscf/lib/gvhf/contract_jk.cu @@ -48,14 +48,21 @@ static void GINTkernel_direct_getjk(GINTEnvVars envs, JKMatrix jk, double* __res double *vk = jk.vk; double* __restrict__ dm = jk.dm; - int nf = envs.nf; - int16_t *idx = c_idx4c; - if (nf > NFffff){ - idx = envs.idx; - } - int16_t *idy = idx + nf; - int16_t *idz = idx + nf * 2; + int *idx = c_idx; + int *idy = c_idx + TOT_NF; + int *idz = c_idx + TOT_NF * 2; + const int li = envs.i_l; + const int lj = envs.j_l; + const int lk = envs.k_l; + const int ll = envs.l_l; + + int di = envs.stride_i; + int dj = envs.stride_j; + int dk = envs.stride_k; + int dl = envs.stride_l; + const int g_size = envs.g_size; + if (vk == NULL) { for (i_dm = 0; i_dm < n_dm; ++i_dm) { int ngout = 0; @@ -66,9 +73,15 @@ static void GINTkernel_direct_getjk(GINTEnvVars envs, JKMatrix jk, double* __res for (n = 0, j = j0; j < j1; ++j) { for (i = i0; i < i1; ++i, ++n) { int ng = n + ngout; - int ix = idx[ng]; - int iy = idy[ng]; - int iz = idz[ng]; + const int loc_l = c_l_locs[ll] + (l-l0); + const int loc_k = c_l_locs[lk] + (k-k0); + const int loc_j = c_l_locs[lj] + (j-j0); + const int loc_i = c_l_locs[li] + (i-i0); + + int ix = dl * idx[loc_l] + dk * idx[loc_k] + dj * idx[loc_j] + di * idx[loc_i]; + int iy = dl * idy[loc_l] + dk * idy[loc_k] + dj * idy[loc_j] + di * idy[loc_i] + g_size; + int iz = dl * idz[loc_l] + dk * idz[loc_k] + dj * idz[loc_j] + di * idz[loc_i] + g_size * 2; + double s = 0.0; #pragma unroll for (int r = 0; r < NROOTS; r++){ @@ -100,9 +113,15 @@ static void GINTkernel_direct_getjk(GINTEnvVars envs, JKMatrix jk, double* __res for (i = i0; i < i1; ++i, ++n) { int ip = i - i0; int ng = n + ngout; - int ix = idx[ng]; - int iy = idy[ng]; - int iz = idz[ng]; + const int loc_l = c_l_locs[ll] + (l-l0); + const int loc_k = c_l_locs[lk] + (k-k0); + const int loc_j = c_l_locs[lj] + (j-j0); + const int loc_i = c_l_locs[li] + (i-i0); + + int ix = dl * idx[loc_l] + dk * idx[loc_k] + dj * idx[loc_j] + di * idx[loc_i]; + int iy = dl * idy[loc_l] + dk * idy[loc_k] + dj * idy[loc_j] + di * idy[loc_i] + g_size; + int iz = dl * idz[loc_l] + dk * idz[loc_k] + dj * idz[loc_j] + di * idz[loc_i] + g_size * 2; + double s = 0.0; for (int r = 0; r < NROOTS; r++){ s += g[ix+r] * g[iy+r] * g[iz+r]; @@ -184,9 +203,15 @@ static void GINTkernel_direct_getjk(GINTEnvVars envs, JKMatrix jk, double* __res for (i = i0; i < i1; ++i, ++n) { int ip = i - i0; int ng = n + ngout; - int ix = idx[ng]; - int iy = idy[ng]; - int iz = idz[ng]; + const int loc_l = c_l_locs[ll] + (l-l0); + const int loc_k = c_l_locs[lk] + (k-k0); + const int loc_j = c_l_locs[lj] + (j-j0); + const int loc_i = c_l_locs[li] + (i-i0); + + int ix = dl * idx[loc_l] + dk * idx[loc_k] + dj * idx[loc_j] + di * idx[loc_i]; + int iy = dl * idy[loc_l] + dk * idy[loc_k] + dj * idy[loc_j] + di * idy[loc_i] + g_size; + int iz = dl * idz[loc_l] + dk * idz[loc_k] + dj * idz[loc_j] + di * idz[loc_i] + g_size * 2; + double s = 0.0; for (int r = 0; r < NROOTS; r++){ s += g[ix+r] * g[iy+r] * g[iz+r]; diff --git a/gpu4pyscf/lib/gvhf/g3c2e.cuh b/gpu4pyscf/lib/gvhf/g3c2e.cuh index b28577ca..749dc514 100644 --- a/gpu4pyscf/lib/gvhf/g3c2e.cuh +++ b/gpu4pyscf/lib/gvhf/g3c2e.cuh @@ -957,10 +957,10 @@ static void write_int3c2e_ip1_jk(JKMatrix jk, double* j3, double* k3, int ish){ for (int j = 0; j < 3; j++){ int ii = 3*(i-i0) + j; sdata[tx][ty] = j3[ii]; __syncthreads(); - if(ty<8) sdata[tx][ty] += sdata[tx][ty+8]; __syncthreads(); - if(ty<4) sdata[tx][ty] += sdata[tx][ty+4]; __syncthreads(); - if(ty<2) sdata[tx][ty] += sdata[tx][ty+2]; __syncthreads(); - if(ty<1) sdata[tx][ty] += sdata[tx][ty+1]; __syncthreads(); + if(THREADSY >= 16 && ty<8) sdata[tx][ty] += sdata[tx][ty+8]; __syncthreads(); + if(THREADSY >= 8 && ty<4) sdata[tx][ty] += sdata[tx][ty+4]; __syncthreads(); + if(THREADSY >= 4 && ty<2) sdata[tx][ty] += sdata[tx][ty+2]; __syncthreads(); + if(THREADSY >= 2 && ty<1) sdata[tx][ty] += sdata[tx][ty+1]; __syncthreads(); if (ty == 0) atomicAdd(vj+i+j*nao, sdata[tx][0]); } } @@ -971,10 +971,10 @@ static void write_int3c2e_ip1_jk(JKMatrix jk, double* j3, double* k3, int ish){ for (int j = 0; j < 3; j++){ int ii = 3*(i-i0) + j; sdata[tx][ty] = k3[ii]; __syncthreads(); - if(ty<8) sdata[tx][ty] += sdata[tx][ty+8]; __syncthreads(); - if(ty<4) sdata[tx][ty] += sdata[tx][ty+4]; __syncthreads(); - if(ty<2) sdata[tx][ty] += sdata[tx][ty+2]; __syncthreads(); - if(ty<1) sdata[tx][ty] += sdata[tx][ty+1]; __syncthreads(); + if(THREADSY >= 16 && ty<8) sdata[tx][ty] += sdata[tx][ty+8]; __syncthreads(); + if(THREADSY >= 8 && ty<4) sdata[tx][ty] += sdata[tx][ty+4]; __syncthreads(); + if(THREADSY >= 4 && ty<2) sdata[tx][ty] += sdata[tx][ty+2]; __syncthreads(); + if(THREADSY >= 2 && ty<1) sdata[tx][ty] += sdata[tx][ty+1]; __syncthreads(); if (ty == 0) atomicAdd(vk+i+j*nao, sdata[tx][0]); } } @@ -999,10 +999,10 @@ static void write_int3c2e_ip2_jk(JKMatrix jk, double *j3, double* k3, int ksh){ for (int j = 0; j < 3; j++){ int kk = 3*(k-k0) + j; sdata[tx][ty] = j3[kk]; __syncthreads(); - if(tx<8) sdata[tx][ty] += sdata[tx+8][ty]; __syncthreads(); - if(tx<4) sdata[tx][ty] += sdata[tx+4][ty]; __syncthreads(); - if(tx<2) sdata[tx][ty] += sdata[tx+2][ty]; __syncthreads(); - if(tx<1) sdata[tx][ty] += sdata[tx+1][ty]; __syncthreads(); + if(THREADSX >= 16 && tx<8) sdata[tx][ty] += sdata[tx+8][ty]; __syncthreads(); + if(THREADSX >= 8 && tx<4) sdata[tx][ty] += sdata[tx+4][ty]; __syncthreads(); + if(THREADSX >= 4 && tx<2) sdata[tx][ty] += sdata[tx+2][ty]; __syncthreads(); + if(THREADSX >= 2 && tx<1) sdata[tx][ty] += sdata[tx+1][ty]; __syncthreads(); if (tx == 0) atomicAdd(vj+k+j*naux, sdata[0][ty]); } } @@ -1012,10 +1012,10 @@ static void write_int3c2e_ip2_jk(JKMatrix jk, double *j3, double* k3, int ksh){ for (int j = 0; j < 3; j++){ int kk = 3*(k-k0) + j; sdata[tx][ty] = k3[kk]; __syncthreads(); - if(tx<8) sdata[tx][ty] += sdata[tx+8][ty]; __syncthreads(); - if(tx<4) sdata[tx][ty] += sdata[tx+4][ty]; __syncthreads(); - if(tx<2) sdata[tx][ty] += sdata[tx+2][ty]; __syncthreads(); - if(tx<1) sdata[tx][ty] += sdata[tx+1][ty]; __syncthreads(); + if(THREADSX >= 16 && tx<8) sdata[tx][ty] += sdata[tx+8][ty]; __syncthreads(); + if(THREADSX >= 8 && tx<4) sdata[tx][ty] += sdata[tx+4][ty]; __syncthreads(); + if(THREADSX >= 4 && tx<2) sdata[tx][ty] += sdata[tx+2][ty]; __syncthreads(); + if(THREADSX >= 2 && tx<1) sdata[tx][ty] += sdata[tx+1][ty]; __syncthreads(); if (tx == 0) atomicAdd(vk+k+j*naux, sdata[0][ty]); } } diff --git a/gpu4pyscf/lib/gvhf/g3c2e_ip1.cu b/gpu4pyscf/lib/gvhf/g3c2e_ip1.cu index 16c1b374..e3952f4b 100644 --- a/gpu4pyscf/lib/gvhf/g3c2e_ip1.cu +++ b/gpu4pyscf/lib/gvhf/g3c2e_ip1.cu @@ -40,7 +40,7 @@ void GINTint3c2e_ip1_jk_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets o int ish = bas_pair2bra[bas_ij]; int jsh = bas_pair2ket[bas_ij]; int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + double* __restrict__ exp = c_bpcache.a1; constexpr int LI_CEIL = LI + 1; constexpr int NROOTS = (LI_CEIL+LJ+LK)/2 + 1; @@ -49,21 +49,8 @@ void GINTint3c2e_ip1_jk_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets o double g[2*GSIZE]; double *f = g + GSIZE; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; constexpr int nfi = (LI+1)*(LI+2)/2; double j3[nfi * 3]; @@ -75,7 +62,7 @@ void GINTint3c2e_ip1_jk_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets o if (active) { for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, ksh, ij, kl); double ai2 = -2.0*exp[ij]; GINTnabla1i_2e(envs, f, g, ai2); GINTkernel_int3c2e_ip1_getjk_direct(envs, jk, j3, k3, f, g, ish, jsh, ksh); @@ -111,27 +98,13 @@ void GINTint3c2e_ip1_jk_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets o int ish = bas_pair2bra[bas_ij]; int jsh = bas_pair2ket[bas_ij]; int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + double* __restrict__ exp = c_bpcache.a1; double g[2*GSIZE]; - double *f = g + GSIZE; + double * __restrict__ f = g + GSIZE; - int ij, kl; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; double j3[GPU_AO_NF * 3]; double k3[GPU_AO_NF * 3]; @@ -140,9 +113,9 @@ void GINTint3c2e_ip1_jk_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets o k3[k] = 0.0; } if (active) { - for (ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { - for (kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { + for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { + GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, ksh, ij, kl); double ai2 = -2.0*exp[ij]; GINTnabla1i_2e(envs, f, g, ai2, envs.i_l, envs.j_l, envs.k_l); GINTkernel_int3c2e_ip1_getjk_direct(envs, jk, j3, k3, f, g, ish, jsh, ksh); @@ -288,10 +261,10 @@ static void GINTint3c2e_ip1_jk_kernel000(GINTEnvVars envs, JKMatrix jk, BasisPro vj_tmp[2] = gout2*rhoj_tmp; for (int j = 0; j < 3; j++){ sdata[tx][ty] = vj_tmp[j]; __syncthreads(); - if(ty<8) sdata[tx][ty] += sdata[tx][ty+8]; __syncthreads(); - if(ty<4) sdata[tx][ty] += sdata[tx][ty+4]; __syncthreads(); - if(ty<2) sdata[tx][ty] += sdata[tx][ty+2]; __syncthreads(); - if(ty<1) sdata[tx][ty] += sdata[tx][ty+1]; __syncthreads(); + if(THREADSY >= 16 && ty<8) sdata[tx][ty] += sdata[tx][ty+8]; __syncthreads(); + if(THREADSY >= 8 && ty<4) sdata[tx][ty] += sdata[tx][ty+4]; __syncthreads(); + if(THREADSY >= 4 && ty<2) sdata[tx][ty] += sdata[tx][ty+2]; __syncthreads(); + if(THREADSY >= 2 && ty<1) sdata[tx][ty] += sdata[tx][ty+1]; __syncthreads(); if (ty == 0) atomicAdd(vj+i0+j*nao, sdata[tx][0]); } } @@ -305,10 +278,10 @@ static void GINTint3c2e_ip1_jk_kernel000(GINTEnvVars envs, JKMatrix jk, BasisPro vk_tmp[2] = gout2 * rhok_tmp; for (int j = 0; j < 3; j++){ sdata[tx][ty] = vk_tmp[j]; __syncthreads(); - if(ty<8) sdata[tx][ty] += sdata[tx][ty+8]; __syncthreads(); - if(ty<4) sdata[tx][ty] += sdata[tx][ty+4]; __syncthreads(); - if(ty<2) sdata[tx][ty] += sdata[tx][ty+2]; __syncthreads(); - if(ty<1) sdata[tx][ty] += sdata[tx][ty+1]; __syncthreads(); + if(THREADSY >= 16 && ty<8) sdata[tx][ty] += sdata[tx][ty+8]; __syncthreads(); + if(THREADSY >= 8 && ty<4) sdata[tx][ty] += sdata[tx][ty+4]; __syncthreads(); + if(THREADSY >= 4 && ty<2) sdata[tx][ty] += sdata[tx][ty+2]; __syncthreads(); + if(THREADSY >= 2 && ty<1) sdata[tx][ty] += sdata[tx][ty+1]; __syncthreads(); if (ty == 0) atomicAdd(vk+i0+j*nao, sdata[tx][0]); } } diff --git a/gpu4pyscf/lib/gvhf/g3c2e_ip2.cu b/gpu4pyscf/lib/gvhf/g3c2e_ip2.cu index 7dcd4fa6..6e8edb9a 100644 --- a/gpu4pyscf/lib/gvhf/g3c2e_ip2.cu +++ b/gpu4pyscf/lib/gvhf/g3c2e_ip2.cu @@ -41,30 +41,17 @@ void GINTint3c2e_ip2_jk_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets o int ish = bas_pair2bra[bas_ij]; int jsh = bas_pair2ket[bas_ij]; int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + double* __restrict__ exp = c_bpcache.a1; constexpr int LK_CEIL = LK + 1; constexpr int NROOTS = (LI+LJ+LK_CEIL)/2 + 1; constexpr int GSIZE = 3 * NROOTS * (LI+1)*(LJ+1)*(LK_CEIL+1); double g[2*GSIZE]; - double *f = g + GSIZE; + double * __restrict__ f = g + GSIZE; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; constexpr int nfk = (LK+1)*(LK+2)/2; double j3[nfk * 3]; @@ -76,7 +63,7 @@ void GINTint3c2e_ip2_jk_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets o if (active) { for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, ksh, ij, kl); double ak2 = -2.0*exp[kl]; GINTnabla1k_2e(envs, f, g, ak2); GINTkernel_int3c2e_ip2_getjk_direct(envs, jk, j3, k3, f, g, ish, jsh, ksh); @@ -114,27 +101,13 @@ void GINTint3c2e_ip2_jk_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets o int ish = bas_pair2bra[bas_ij]; int jsh = bas_pair2ket[bas_ij]; int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; + double* __restrict__ exp = c_bpcache.a1; double g[2*GSIZE]; double *f = g + GSIZE; - int ij, kl; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; double j3[GPU_AUX_NF * 3]; double k3[GPU_AUX_NF * 3]; @@ -143,9 +116,9 @@ void GINTint3c2e_ip2_jk_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets o k3[k] = 0.0; } if (active) { - for (ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { - for (kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { + for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { + GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, ksh, ij, kl); double ak2 = -2.0*exp[kl]; GINTnabla1k_2e(envs, f, g, ak2, envs.i_l, envs.j_l, envs.k_l); GINTkernel_int3c2e_ip2_getjk_direct(envs, jk, j3, k3, f, g, ish, jsh, ksh); @@ -296,10 +269,10 @@ static void GINTint3c2e_ip2_jk_kernel001(GINTEnvVars envs, JKMatrix jk, BasisPro vj_tmp[2] = gout2 * rhoj_tmp; for (int j = 0; j < 3; j++){ sdata[tx][ty] = vj_tmp[j]; __syncthreads(); - if(tx<8) sdata[tx][ty] += sdata[tx+8][ty]; __syncthreads(); - if(tx<4) sdata[tx][ty] += sdata[tx+4][ty]; __syncthreads(); - if(tx<2) sdata[tx][ty] += sdata[tx+2][ty]; __syncthreads(); - if(tx<1) sdata[tx][ty] += sdata[tx+1][ty]; __syncthreads(); + if(THREADSX >= 16 && tx<8) sdata[tx][ty] += sdata[tx+8][ty]; __syncthreads(); + if(THREADSX >= 8 && tx<4) sdata[tx][ty] += sdata[tx+4][ty]; __syncthreads(); + if(THREADSX >= 4 && tx<2) sdata[tx][ty] += sdata[tx+2][ty]; __syncthreads(); + if(THREADSX >= 2 && tx<1) sdata[tx][ty] += sdata[tx+1][ty]; __syncthreads(); if (tx == 0) atomicAdd(vj+k0+j*naux, sdata[0][ty]); } } @@ -314,10 +287,10 @@ static void GINTint3c2e_ip2_jk_kernel001(GINTEnvVars envs, JKMatrix jk, BasisPro vk_tmp[2] = gout2 * rhok_tmp; for (int j = 0; j < 3; j++){ sdata[tx][ty] = vk_tmp[j]; __syncthreads(); - if(tx<8) sdata[tx][ty] += sdata[tx+8][ty]; __syncthreads(); - if(tx<4) sdata[tx][ty] += sdata[tx+4][ty]; __syncthreads(); - if(tx<2) sdata[tx][ty] += sdata[tx+2][ty]; __syncthreads(); - if(tx<1) sdata[tx][ty] += sdata[tx+1][ty]; __syncthreads(); + if(THREADSX >= 16 && tx<8) sdata[tx][ty] += sdata[tx+8][ty]; __syncthreads(); + if(THREADSX >= 8 && tx<4) sdata[tx][ty] += sdata[tx+4][ty]; __syncthreads(); + if(THREADSX >= 4 && tx<2) sdata[tx][ty] += sdata[tx+2][ty]; __syncthreads(); + if(THREADSX >= 2 && tx<1) sdata[tx][ty] += sdata[tx+1][ty]; __syncthreads(); if (tx == 0) atomicAdd(vk+k0+j*naux, sdata[0][ty]); } } diff --git a/gpu4pyscf/lib/gvhf/g3c2e_pass1.cu b/gpu4pyscf/lib/gvhf/g3c2e_pass1.cu index 1418b160..f336a978 100644 --- a/gpu4pyscf/lib/gvhf/g3c2e_pass1.cu +++ b/gpu4pyscf/lib/gvhf/g3c2e_pass1.cu @@ -38,7 +38,6 @@ void GINTint3c2e_pass1_j_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets int ish = bas_pair2bra[bas_ij]; int jsh = bas_pair2ket[bas_ij]; int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; double g[GSIZE]; double norm = envs.fac; @@ -46,26 +45,12 @@ void GINTint3c2e_pass1_j_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets norm *= .5; } - int ij, kl; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; - for (ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { - for (kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { + for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { + GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, ksh, ij, kl); GINTkernel_int3c2e_getj_pass1(envs, jk, g, ish, jsh, ksh); } } } @@ -135,7 +120,6 @@ static void GINTint3c2e_pass1_j_kernel0000(GINTEnvVars envs, JKMatrix jk, BasisP int i0 = ao_loc[ish] - jk.ao_offsets_i; int j0 = ao_loc[jsh] - jk.ao_offsets_j; int k0 = ao_loc[ksh] - jk.ao_offsets_k; - atomicAdd(jk.rhoj+k0, gout0*jk.dm[i0 + nao*j0]); } diff --git a/gpu4pyscf/lib/gvhf/g3c2e_pass2.cu b/gpu4pyscf/lib/gvhf/g3c2e_pass2.cu index 12e92d42..8086ef43 100644 --- a/gpu4pyscf/lib/gvhf/g3c2e_pass2.cu +++ b/gpu4pyscf/lib/gvhf/g3c2e_pass2.cu @@ -38,7 +38,6 @@ void GINTint3c2e_pass2_j_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets int ish = bas_pair2bra[bas_ij]; int jsh = bas_pair2ket[bas_ij]; int ksh = bas_pair2bra[bas_kl]; - int lsh = bas_pair2ket[bas_kl]; double g[GSIZE]; double norm = envs.fac; @@ -46,26 +45,12 @@ void GINTint3c2e_pass2_j_kernel(GINTEnvVars envs, JKMatrix jk, BasisProdOffsets norm *= .5; } - int ij, kl; - int as_ish, as_jsh, as_ksh, as_lsh; - if (envs.ibase) { - as_ish = ish; - as_jsh = jsh; - } else { - as_ish = jsh; - as_jsh = ish; - } - if (envs.kbase) { - as_ksh = ksh; - as_lsh = lsh; - } else { - as_ksh = lsh; - as_lsh = ksh; - } + const int as_ish = envs.ibase ? ish: jsh; + const int as_jsh = envs.ibase ? jsh: ish; - for (ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { - for (kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { - GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, as_ksh, as_lsh, ij, kl); + for (int ij = prim_ij; ij < prim_ij+nprim_ij; ++ij) { + for (int kl = prim_kl; kl < prim_kl+nprim_kl; ++kl) { + GINTg0_int3c2e(envs, g, norm, as_ish, as_jsh, ksh, ij, kl); GINTkernel_int3c2e_getj_pass2(envs, jk, g, ish, jsh, ksh); } } } diff --git a/gpu4pyscf/lib/gvhf/nr_jk_driver.cu b/gpu4pyscf/lib/gvhf/nr_jk_driver.cu index 0b0db229..718f1dd3 100644 --- a/gpu4pyscf/lib/gvhf/nr_jk_driver.cu +++ b/gpu4pyscf/lib/gvhf/nr_jk_driver.cu @@ -136,7 +136,7 @@ int GINTbuild_jk(BasisProdCache *bpcache, fprintf(stderr, "build_jk: unsupported rys order %d\n", envs.nrys_roots); return 2; } - + /* if (envs.nrys_roots > 2) { int16_t *idx4c = (int16_t *)malloc(sizeof(int16_t) * envs.nf * 3); int *idx_ij = (int *)malloc(sizeof(int) * envs.nfi * envs.nfj * 3); @@ -161,7 +161,7 @@ int GINTbuild_jk(BasisProdCache *bpcache, free(idx_ij); free(idx_kl); } - + */ // Data and buffers to be allocated on-device. Allocate them here to // reduce the calls to malloc int kl_bin, ij_bin1; diff --git a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip1.cu b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip1.cu index 66df8c80..f04566d8 100644 --- a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip1.cu +++ b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip1.cu @@ -163,14 +163,6 @@ int GINTbuild_int3c2e_ip1_jk(cudaStream_t stream, BasisProdCache *bpcache, int *bas_pairs_locs = bpcache->bas_pairs_locs; int *primitive_pairs_locs = bpcache->primitive_pairs_locs; - int *idx = (int *)malloc(sizeof(int) * TOT_NF * 3); - int *l_locs = (int *)malloc(sizeof(int) * (GPU_LMAX + 2)); - GINTinit_index1d_xyz(idx, l_locs); - checkCudaErrors(cudaMemcpyToSymbol(c_idx, idx, sizeof(int) * TOT_NF*3)); - checkCudaErrors(cudaMemcpyToSymbol(c_l_locs, l_locs, sizeof(int) * (GPU_LMAX + 2))); - free(idx); - free(l_locs); - for (int cp_ij_id = 0; cp_ij_id < ncp_ij; cp_ij_id++){ GINTEnvVars envs; ContractionProdType *cp_ij = bpcache->cptype + cp_ij_id; diff --git a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip2.cu b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip2.cu index 41ea27a3..706a0b7f 100644 --- a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip2.cu +++ b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_ip2.cu @@ -163,14 +163,6 @@ int GINTbuild_int3c2e_ip2_jk(cudaStream_t stream, BasisProdCache *bpcache, int *bas_pairs_locs = bpcache->bas_pairs_locs; int *primitive_pairs_locs = bpcache->primitive_pairs_locs; - int *idx = (int *)malloc(sizeof(int) * TOT_NF * 3); - int *l_locs = (int *)malloc(sizeof(int) * (GPU_LMAX + 2)); - GINTinit_index1d_xyz(idx, l_locs); - checkCudaErrors(cudaMemcpyToSymbol(c_idx, idx, sizeof(int) * TOT_NF*3)); - checkCudaErrors(cudaMemcpyToSymbol(c_l_locs, l_locs, sizeof(int) * (GPU_LMAX + 2))); - free(idx); - free(l_locs); - for (int cp_ij_id = 0; cp_ij_id < ncp_ij; cp_ij_id++){ GINTEnvVars envs; ContractionProdType *cp_ij = bpcache->cptype + cp_ij_id; diff --git a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass1.cu b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass1.cu index 746d040a..58259e2c 100644 --- a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass1.cu +++ b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass1.cu @@ -76,7 +76,7 @@ static int GINTrun_tasks_int3c2e_pass1_j(JKMatrix *jk, BasisProdOffsets *offsets extern "C" { __host__ -int GINTbuild_j_int3c2e_pass1(BasisProdCache *bpcache, +int GINTbuild_j_int3c2e_pass1(cudaStream_t stream, BasisProdCache *bpcache, double *dm, double *rhoj, int nao, int naux, int n_dm, int *bins_locs_ij, int *bins_locs_kl, @@ -84,7 +84,6 @@ int GINTbuild_j_int3c2e_pass1(BasisProdCache *bpcache, { // move bpcache to constant memory checkCudaErrors(cudaMemcpyToSymbol(c_bpcache, bpcache, sizeof(BasisProdCache))); - int n = 0; int ng[4] = {0,0,0,0}; JKMatrix jk; @@ -100,22 +99,22 @@ int GINTbuild_j_int3c2e_pass1(BasisProdCache *bpcache, int *bas_pairs_locs = bpcache->bas_pairs_locs; int *primitive_pairs_locs = bpcache->primitive_pairs_locs; - cudaStream_t streams[MAX_STREAMS]; - for (n = 0; n < MAX_STREAMS; n++){ - checkCudaErrors(cudaStreamCreate(&streams[n])); - } - + /* int *idx = (int *)malloc(sizeof(int) * TOT_NF * 3); int *l_locs = (int *)malloc(sizeof(int) * (GPU_LMAX + 2)); GINTinit_index1d_xyz(idx, l_locs); + + for (int i = 0; i < 3*TOT_NF; i++){ + printf("%d, ", idx[i]); + } + printf("\n"); checkCudaErrors(cudaMemcpyToSymbol(c_idx, idx, sizeof(int) * TOT_NF*3)); checkCudaErrors(cudaMemcpyToSymbol(c_l_locs, l_locs, sizeof(int) * (GPU_LMAX + 2))); free(idx); free(l_locs); - + */ for (int cp_ij_id = 0; cp_ij_id < ncp_ij; cp_ij_id++){ - for (int k = 0; k < ncp_kl; k++, n++){ - int n_stream = n % MAX_STREAMS; + for (int k = 0; k < ncp_kl; k++){ int cp_kl_id = k + ncp_ij; ContractionProdType *cp_ij = bpcache->cptype + cp_ij_id; ContractionProdType *cp_kl = bpcache->cptype + cp_kl_id; @@ -139,18 +138,12 @@ int GINTbuild_j_int3c2e_pass1(BasisProdCache *bpcache, offsets.bas_kl = bas_pairs_locs[cp_kl_id]; offsets.primitive_ij = primitive_pairs_locs[cp_ij_id]; offsets.primitive_kl = primitive_pairs_locs[cp_kl_id]; - int err = GINTrun_tasks_int3c2e_pass1_j(&jk, &offsets, &envs, streams[n_stream]); + int err = GINTrun_tasks_int3c2e_pass1_j(&jk, &offsets, &envs, stream); if (err != 0) { return err; } } } - - for (n = 0; n < MAX_STREAMS; n++){ - checkCudaErrors(cudaStreamSynchronize(streams[n])); - checkCudaErrors(cudaStreamDestroy(streams[n])); - } - return 0; } diff --git a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass2.cu b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass2.cu index 24e13a5c..d5072ade 100644 --- a/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass2.cu +++ b/gpu4pyscf/lib/gvhf/nr_jk_driver_int3c2e_pass2.cu @@ -75,7 +75,7 @@ static int GINTrun_tasks_int3c2e_pass2_j(JKMatrix *jk, BasisProdOffsets *offsets extern "C" { __host__ -int GINTbuild_j_int3c2e_pass2(BasisProdCache *bpcache, +int GINTbuild_j_int3c2e_pass2(cudaStream_t stream, BasisProdCache *bpcache, double *vj, double *rhoj, int nao, int naux, int n_dm, int *bins_locs_ij, int *bins_locs_kl, @@ -83,7 +83,6 @@ int GINTbuild_j_int3c2e_pass2(BasisProdCache *bpcache, { // move bpcache to constant memory checkCudaErrors(cudaMemcpyToSymbol(c_bpcache, bpcache, sizeof(BasisProdCache))); - int n = 0; int ng[4] = {0,0,0,0}; JKMatrix jk; @@ -99,22 +98,9 @@ int GINTbuild_j_int3c2e_pass2(BasisProdCache *bpcache, int *bas_pairs_locs = bpcache->bas_pairs_locs; int *primitive_pairs_locs = bpcache->primitive_pairs_locs; - cudaStream_t streams[MAX_STREAMS]; - for (n = 0; n < MAX_STREAMS; n++){ - checkCudaErrors(cudaStreamCreate(&streams[n])); - } - - int *idx = (int *)malloc(sizeof(int) * TOT_NF * 3); - int *l_locs = (int *)malloc(sizeof(int) * (GPU_LMAX + 2)); - GINTinit_index1d_xyz(idx, l_locs); - checkCudaErrors(cudaMemcpyToSymbol(c_idx, idx, sizeof(int) * TOT_NF*3)); - checkCudaErrors(cudaMemcpyToSymbol(c_l_locs, l_locs, sizeof(int) * (GPU_LMAX + 2))); - free(idx); - free(l_locs); for (int cp_ij_id = 0; cp_ij_id < ncp_ij; cp_ij_id++){ - for (int k = 0; k < ncp_kl; k++, n++){ - int n_stream = n % MAX_STREAMS; + for (int k = 0; k < ncp_kl; k++){ int cp_kl_id = k + ncp_ij; ContractionProdType *cp_ij = bpcache->cptype + cp_ij_id; ContractionProdType *cp_kl = bpcache->cptype + cp_kl_id; @@ -137,18 +123,12 @@ int GINTbuild_j_int3c2e_pass2(BasisProdCache *bpcache, offsets.bas_kl = bas_pairs_locs[cp_kl_id]; offsets.primitive_ij = primitive_pairs_locs[cp_ij_id]; offsets.primitive_kl = primitive_pairs_locs[cp_kl_id]; - int err = GINTrun_tasks_int3c2e_pass2_j(&jk, &offsets, &envs, streams[n_stream]); + int err = GINTrun_tasks_int3c2e_pass2_j(&jk, &offsets, &envs, stream); if (err != 0) { return err; } } } - - for (n = 0; n < MAX_STREAMS; n++){ - checkCudaErrors(cudaStreamSynchronize(streams[n])); - checkCudaErrors(cudaStreamDestroy(streams[n])); - } - return 0; } diff --git a/gpu4pyscf/lib/gvhf/nr_jk_driver_ip1.cu b/gpu4pyscf/lib/gvhf/nr_jk_driver_ip1.cu index e2f78600..373b1345 100644 --- a/gpu4pyscf/lib/gvhf/nr_jk_driver_ip1.cu +++ b/gpu4pyscf/lib/gvhf/nr_jk_driver_ip1.cu @@ -145,7 +145,7 @@ int GINTbuild_ip1_jk(BasisProdCache *bpcache, fprintf(stderr, "build_ip1_jk: unsupported rys order %d\n", envs.nrys_roots); return 2; } - + /* if (envs.nrys_roots > 2) { int16_t *idx4c = (int16_t *)malloc(sizeof(int16_t) * envs.nf * 3); int *idx_ij = (int *)malloc(sizeof(int) * envs.nfi * envs.nfj * 3); @@ -163,7 +163,7 @@ int GINTbuild_ip1_jk(BasisProdCache *bpcache, free(idx_ij); free(idx_kl); } - + */ // Data and buffers to be allocated on-device. Allocate them here to // reduce the calls to malloc int kl_bin, ij_bin1;