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Atomic-orbital Based Ab-initio Computation at UStc
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gint_env_gamma.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_env_gamma : public Gint
13{
14 public:
16 const double* psid,
17 const Parallel_Orbitals* pv,
18 const int nbands,
19 const int nlocal,
20 double* rho);
21
22 void cal_env_band(const int iband);
23
24 private:
25 // output
26 double* rho_;
27
28 // intermediate variable
29 std::vector<double> wfc_gint_;
30};
31
32}
Definition gint_env_gamma.h:13
double * rho_
Definition gint_env_gamma.h:26
std::vector< double > wfc_gint_
Definition gint_env_gamma.h:29
void cal_env_band(const int iband)
Definition gint_env_gamma.cpp:20
Definition gint.h:10
Definition parallel_orbitals.h:9
Definition batch_biggrid.cpp:4