ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
Loading...
Searching...
No Matches
gint_fvl_meta.h
Go to the documentation of this file.
1#pragma once
2
3#include <memory>
4#include <vector>
7#include "gint.h"
8#include "gint_info.h"
9
10namespace ModuleGint
11{
12class Gint_fvl_meta : public Gint
13{
14 public:
16 const int nspin,
17 const std::vector<const double*>& vr_eff,
18 const std::vector<const double*>& vofk,
19 const std::vector<HContainer<double>*>& dm_vec,
20 const bool isforce,
21 const bool isstress,
24 : nspin_(nspin), vr_eff_(vr_eff), vofk_(vofk), dm_vec_(dm_vec),
25 isforce_(isforce), isstress_(isstress), fvl_(fvl), svl_(svl),
26 dr3_(gint_info_->get_mgrid_volume()) {}
27
28 void cal_gint();
29
30 private:
31 void init_dm_gint_();
32
33 void cal_fvl_svl_();
34
35 // input
36 const int nspin_;
37 std::vector<const double*> vr_eff_;
38 std::vector<const double*> vofk_;
39 std::vector<HContainer<double>*> dm_vec_;
40 const bool isforce_;
41 const bool isstress_;
42
43 // output
46
47 // intermediate variables
48 std::vector<HContainer<double>> dm_gint_vec_;
49
50 double dr3_;
51};
52
53} // namespace ModuleGint
Definition matrix.h:19
Definition gint_fvl_meta.h:13
std::vector< HContainer< double > > dm_gint_vec_
Definition gint_fvl_meta.h:48
const bool isstress_
Definition gint_fvl_meta.h:41
Gint_fvl_meta(const int nspin, const std::vector< const double * > &vr_eff, const std::vector< const double * > &vofk, const std::vector< HContainer< double > * > &dm_vec, const bool isforce, const bool isstress, ModuleBase::matrix *fvl, ModuleBase::matrix *svl)
Definition gint_fvl_meta.h:15
std::vector< const double * > vofk_
Definition gint_fvl_meta.h:38
ModuleBase::matrix * fvl_
Definition gint_fvl_meta.h:44
void cal_fvl_svl_()
Definition gint_fvl_meta.cpp:28
double dr3_
Definition gint_fvl_meta.h:50
ModuleBase::matrix * svl_
Definition gint_fvl_meta.h:45
const int nspin_
Definition gint_fvl_meta.h:36
const bool isforce_
Definition gint_fvl_meta.h:40
std::vector< HContainer< double > * > dm_vec_
Definition gint_fvl_meta.h:39
void cal_gint()
Definition gint_fvl_meta.cpp:9
std::vector< const double * > vr_eff_
Definition gint_fvl_meta.h:37
void init_dm_gint_()
Definition gint_fvl_meta.cpp:19
Definition gint.h:10
static GintInfo * gint_info_
Definition gint.h:23
Definition hcontainer.h:144
Definition batch_biggrid.cpp:4