generate_phase_factors.cu

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// Copyright (c) 2013-2018 Anton Kozhevnikov, Thomas Schulthess
// All rights reserved.
//
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//
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//    following disclaimer.
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//    and the following disclaimer in the documentation and/or other materials provided with the distribution.
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/** \file generate_phase_factors.cu
 *
 *  \brief CUDA kernel to generate plane-wave atomic phase factors.
 */
 
#include "core/acc/acc_common.hpp"
#include "core/acc//acc_runtime.hpp"
 
using namespace sirius;
using namespace sirius::acc;
 
__global__ void generate_phase_factors_gpu_kernel
(
    int num_gvec_loc, 
    int num_atoms,
    double const* atom_pos, 
    int const* gvec, 
    acc_complex_double_t* phase_factors
)
{
    int ia = blockIdx.y;
    int igloc = blockIdx.x * blockDim.x + threadIdx.x;
 
    if (igloc < num_gvec_loc) {
        int gvx = gvec[array2D_offset(igloc, 0, num_gvec_loc)];
        int gvy = gvec[array2D_offset(igloc, 1, num_gvec_loc)];
        int gvz = gvec[array2D_offset(igloc, 2, num_gvec_loc)];
    
        double ax = atom_pos[array2D_offset(ia, 0, num_atoms)];
        double ay = atom_pos[array2D_offset(ia, 1, num_atoms)];
        double az = atom_pos[array2D_offset(ia, 2, num_atoms)];
 
        double p = twopi * (ax * gvx + ay * gvy + az * gvz);
 
        double sinp = sin(p);
        double cosp = cos(p);
 
        phase_factors[array2D_offset(igloc, ia, num_gvec_loc)] = make_accDoubleComplex(cosp, sinp);
    }
}
 
 
extern "C" void generate_phase_factors_gpu(int num_gvec_loc__,
                                           int num_atoms__,
                                           int const* gvec__,
                                           double const* atom_pos__,
                                           acc_complex_double_t* phase_factors__)
 
{
    dim3 grid_t(32);
    dim3 grid_b(num_blocks(num_gvec_loc__, grid_t.x), num_atoms__);
 
    accLaunchKernel((generate_phase_factors_gpu_kernel), dim3(grid_b), dim3(grid_t), 0, 0, 
        num_gvec_loc__, 
        num_atoms__,
        atom_pos__, 
        gvec__, 
        phase_factors__
    );
}