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Atomic-orbital Based Ab-initio Computation at UStc
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ORB_nonlocal.h
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1#ifndef NUMERICAL_NONLOCAL_H
2#define NUMERICAL_NONLOCAL_H
3
6#include "ORB_nonlocal_lm.h"
22{
23public:
24
27
28 const int& getLmax() const { return this->lmax; }
29
30 const int& getType() const { return this->type; }
31
32 const std::string& getLabel() const { return this->label; }
33
34 const std::string& getType_ps() const { return this->type_ps; }
35
36
37 void set_type_info(
38 const int& type_in,
39 const std::string& label_in,
40 const std::string& type_ps_in,
41 const int& lmax_in,
42 const int& nproj_in,
43 const Numerical_Nonlocal_Lm* ps_orbital_in);
44
46
47 const double& get_rcut_max() const { return rcut_max; }
48 const int& get_nproj() const { return nproj; }
49
50 private:
51
52 std::string label="";
53
54 int type;
55
56 int lmax;
57
58 double rcut_max=0.0;
59
60 std::string type_ps="";
61
62 int nproj;
63
64};
65
66#endif
Definition ORB_nonlocal_lm.h:19
Definition ORB_nonlocal.h:22
int type
<element label
Definition ORB_nonlocal.h:54
const int & getType() const
Definition ORB_nonlocal.h:30
const double & get_rcut_max() const
Definition ORB_nonlocal.h:47
int lmax
max value of L angular momentum
Definition ORB_nonlocal.h:56
const std::string & getType_ps() const
Definition ORB_nonlocal.h:34
std::string label
Definition ORB_nonlocal.h:52
const std::string & getLabel() const
Definition ORB_nonlocal.h:32
double rcut_max
Definition ORB_nonlocal.h:58
int nproj
Definition ORB_nonlocal.h:62
std::string type_ps
local or nonlocal
Definition ORB_nonlocal.h:60
void set_type_info(const int &type_in, const std::string &label_in, const std::string &type_ps_in, const int &lmax_in, const int &nproj_in, const Numerical_Nonlocal_Lm *ps_orbital_in)
Definition ORB_nonlocal.cpp:22
Numerical_Nonlocal_Lm * Proj
length: nproj(only store radial function )
Definition ORB_nonlocal.h:45
~Numerical_Nonlocal()
Definition ORB_nonlocal.cpp:16
const int & getLmax() const
Definition ORB_nonlocal.h:28
Numerical_Nonlocal()
Definition ORB_nonlocal.cpp:4
const int & get_nproj() const
Definition ORB_nonlocal.h:48