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Atomic-orbital Based Ab-initio Computation at UStc
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gint_vl_metagga_nspin4.h
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1#pragma once
2
3#include <memory>
4#include <vector>
6#include "gint.h"
7#include "gint_info.h"
8
9namespace ModuleGint
10{
11
13{
14 public:
16 std::vector<const double*> vr_eff,
17 std::vector<const double*> vofk,
18 HContainer<std::complex<double>>* hR)
19 : vr_eff_(vr_eff), vofk_(vofk), hR_(hR), dr3_(gint_info_->get_mgrid_volume()) {}
20
21 void cal_gint();
22
23 private:
24 void init_hr_gint_();
25
26 void cal_hr_gint_();
27
28 // input
29 std::vector<const double*> vr_eff_;
30 std::vector<const double*> vofk_;
31 // output
33
34 // Intermediate variables
35 const double dr3_;
36
37 const int nspin_ = 4;
38
39 std::vector<HContainer<double>> hr_gint_part_;
41};
42
43}
Definition gint_vl_metagga_nspin4.h:13
std::vector< HContainer< double > > hr_gint_part_
Definition gint_vl_metagga_nspin4.h:39
HContainer< std::complex< double > > hr_gint_full_
Definition gint_vl_metagga_nspin4.h:40
const int nspin_
Definition gint_vl_metagga_nspin4.h:37
void cal_hr_gint_()
Definition gint_vl_metagga_nspin4.cpp:33
Gint_vl_metagga_nspin4(std::vector< const double * > vr_eff, std::vector< const double * > vofk, HContainer< std::complex< double > > *hR)
Definition gint_vl_metagga_nspin4.h:15
void cal_gint()
Definition gint_vl_metagga_nspin4.cpp:11
HContainer< std::complex< double > > * hR_
Definition gint_vl_metagga_nspin4.h:32
std::vector< const double * > vr_eff_
Definition gint_vl_metagga_nspin4.h:29
std::vector< const double * > vofk_
Definition gint_vl_metagga_nspin4.h:30
void init_hr_gint_()
Definition gint_vl_metagga_nspin4.cpp:22
const double dr3_
Definition gint_vl_metagga_nspin4.h:35
Definition gint.h:10
static GintInfo * gint_info_
Definition gint.h:23
Definition hcontainer.h:144
Definition batch_biggrid.cpp:4