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Atomic-orbital Based Ab-initio Computation at UStc
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gint_vl.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
12class Gint_vl : public Gint
13{
14 public:
16 const double* vr_eff,
18 : vr_eff_(vr_eff), hR_(hR), dr3_(gint_info_->get_mgrid_volume()) {}
19
20 void cal_gint();
21
22 private:
23
24 template<typename Real>
25 void cal_gint_impl_();
26
27 // input
28 const double* vr_eff_ = nullptr;
29
30 // output
32
33 // Intermediate variables
34 double dr3_;
35};
36
37}
Definition gint_vl.h:13
void cal_gint_impl_()
Definition gint_vl.cpp:54
double dr3_
Definition gint_vl.h:34
void cal_gint()
Definition gint_vl.cpp:11
const double * vr_eff_
Definition gint_vl.h:28
HContainer< double > * hR_
Definition gint_vl.h:31
Gint_vl(const double *vr_eff, HContainer< double > *hR)
Definition gint_vl.h:15
Definition gint.h:10
static GintInfo * gint_info_
Definition gint.h:23
Definition hcontainer.h:144
Definition batch_biggrid.cpp:4