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Atomic-orbital Based Ab-initio Computation at UStc
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gint_tau.h
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1#pragma once
2#include <memory>
3#include <vector>
5#include "gint.h"
6#include "gint_info.h"
7
8namespace ModuleGint
9{
10
11class Gint_tau : public Gint
12{
13 public:
15 const std::vector<HContainer<double>*>& dm_vec,
16 const int nspin,
17 double** tau)
18 : dm_vec_(dm_vec), nspin_(nspin), kin_(tau) {}
19
20 void cal_gint();
21
22 private:
23 void init_dm_gint_();
24
25 void cal_tau_();
26
27 // input
28 const std::vector<HContainer<double>*> dm_vec_;
29 const int nspin_;
30
31 // output
32 double **kin_;
33
34 // Intermediate variables
35 std::vector<HContainer<double>> dm_gint_vec_;
36};
37
38} // namespace ModuleGint
Definition gint_tau.h:12
const int nspin_
Definition gint_tau.h:29
Gint_tau(const std::vector< HContainer< double > * > &dm_vec, const int nspin, double **tau)
Definition gint_tau.h:14
void init_dm_gint_()
Definition gint_tau.cpp:19
double ** kin_
Definition gint_tau.h:32
std::vector< HContainer< double > > dm_gint_vec_
Definition gint_tau.h:35
void cal_gint()
Definition gint_tau.cpp:9
void cal_tau_()
Definition gint_tau.cpp:28
const std::vector< HContainer< double > * > dm_vec_
Definition gint_tau.h:28
Definition gint.h:10
Definition hcontainer.h:144
Definition batch_biggrid.cpp:4