gint_tau_gpu.h

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#pragma once
 
#include <memory>
#include <vector>
#include "source_lcao/module_hcontainer/hcontainer.h"
#include "gint.h"
#include "gint_info.h"
#include "source_lcao/module_gint/temp_gint/kernel/cuda_mem_wrapper.h"
 
namespace ModuleGint
{
 
class Gint_tau_gpu : public Gint
{
    public:
    Gint_tau_gpu(
        const std::vector<HContainer<double>*>& dm_vec,
        const int nspin,
        double** tau)
        : dm_vec_(dm_vec), nspin_(nspin), kin_(tau) {}
    
    void cal_gint();
    
    private:
    void init_dm_gint_();
    
    void transfer_cpu_to_gpu_();
 
    void transfer_gpu_to_cpu_();
 
    void cal_tau_();
 
    // input
    const std::vector<HContainer<double>*> dm_vec_;
    const int nspin_;
 
    // output
    double **kin_;
 
    // Intermediate variables
    std::vector<HContainer<double>> dm_gint_vec_;
 
    std::vector<CudaMemWrapper<double>> dm_gint_d_vec_;
    std::vector<CudaMemWrapper<double>> kin_d_vec_;
};
 
}