snap_psibeta_gpu.h

Go to the documentation of this file.

#ifndef SNAP_PSIBETA_GPU_H
#define SNAP_PSIBETA_GPU_H
 
#include "source_base/vector3.h"
#include "source_basis/module_ao/ORB_read.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_cell/setup_nonlocal.h"
#include "source_cell/unitcell.h"
 
#include <complex>
#include <unordered_map>
#include <vector>
 
#ifdef __CUDA
#include <cuda_runtime.h>
#endif
 
namespace module_rt
{
namespace gpu
{
 
void initialize_gpu_resources();
 
void finalize_gpu_resources();
 
void snap_psibeta_atom_batch_gpu(
    const LCAO_Orbitals& orb,
    const InfoNonlocal& infoNL_,
    const int T0,
    const ModuleBase::Vector3<double>& R0,
    const ModuleBase::Vector3<double>& A,
    const AdjacentAtomInfo& adjs,
    const UnitCell* ucell,
    const Parallel_Orbitals* paraV,
    const int npol,
    const int nlm_dim,
    std::vector<std::vector<std::unordered_map<int, std::vector<std::complex<double>>>>>& nlm_tot);
 
} // namespace gpu
} // namespace module_rt
 
#endif // SNAP_PSIBETA_GPU_H