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Atomic-orbital Based Ab-initio Computation at UStc
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gint_vl_metagga_nspin4_gpu.h
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1#pragma once
2
3#include <memory>
4#include <vector>
6#include "gint.h"
7#include "gint_info.h"
9
10namespace ModuleGint
11{
12
14{
15 public:
17 std::vector<const double*> vr_eff,
18 std::vector<const double*> vofk,
19 HContainer<std::complex<double>>* hR)
20 : vr_eff_(vr_eff), vofk_(vofk), hR_(hR), dr3_(gint_info_->get_mgrid_volume()) {}
21
22 void cal_gint();
23
24 private:
25 void init_hr_gint_();
26
28
30
31 void cal_hr_gint_();
32
33 // input
34 std::vector<const double*> vr_eff_;
35 std::vector<const double*> vofk_;
36 // output
38
39 // Intermediate variables
40 const double dr3_;
41
42 const int nspin_ = 4;
43
44 std::vector<HContainer<double>> hr_gint_part_;
46
47 std::vector<CudaMemWrapper<double>> vr_eff_d_;
48 std::vector<CudaMemWrapper<double>> vofk_d_;
49 std::vector<CudaMemWrapper<double>> hr_gint_part_d_;
50};
51
52}
Definition gint_vl_metagga_nspin4_gpu.h:14
void cal_hr_gint_()
Definition gint_vl_metagga_nspin4_gpu.cpp:58
const int nspin_
Definition gint_vl_metagga_nspin4_gpu.h:42
void cal_gint()
Definition gint_vl_metagga_nspin4_gpu.cpp:10
void init_hr_gint_()
Definition gint_vl_metagga_nspin4_gpu.cpp:21
void transfer_cpu_to_gpu_()
Definition gint_vl_metagga_nspin4_gpu.cpp:32
std::vector< CudaMemWrapper< double > > vofk_d_
Definition gint_vl_metagga_nspin4_gpu.h:48
void transfer_gpu_to_cpu_()
Definition gint_vl_metagga_nspin4_gpu.cpp:49
std::vector< HContainer< double > > hr_gint_part_
Definition gint_vl_metagga_nspin4_gpu.h:44
std::vector< CudaMemWrapper< double > > hr_gint_part_d_
Definition gint_vl_metagga_nspin4_gpu.h:49
HContainer< std::complex< double > > * hR_
Definition gint_vl_metagga_nspin4_gpu.h:37
std::vector< const double * > vr_eff_
Definition gint_vl_metagga_nspin4_gpu.h:34
Gint_vl_metagga_nspin4_gpu(std::vector< const double * > vr_eff, std::vector< const double * > vofk, HContainer< std::complex< double > > *hR)
Definition gint_vl_metagga_nspin4_gpu.h:16
const double dr3_
Definition gint_vl_metagga_nspin4_gpu.h:40
std::vector< CudaMemWrapper< double > > vr_eff_d_
Definition gint_vl_metagga_nspin4_gpu.h:47
std::vector< const double * > vofk_
Definition gint_vl_metagga_nspin4_gpu.h:35
HContainer< std::complex< double > > hr_gint_full_
Definition gint_vl_metagga_nspin4_gpu.h:45
Definition gint.h:10
static GintInfo * gint_info_
Definition gint.h:23
Definition hcontainer.h:144
Definition batch_biggrid.cpp:4