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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
5#include "ORB_nonlocal_lm.h"
21{
22public:
23
26
27 const int& getLmax() const { return this->lmax; }
28
29 const int& getType() const { return this->type; }
30
31 const std::string& getLabel() const { return this->label; }
32
33 const std::string& getType_ps() const { return this->type_ps; }
34
35
36 void set_type_info(
37 const int& type_in,
38 const std::string& label_in,
39 const std::string& type_ps_in,
40 const int& lmax_in,
41 const int& nproj_in,
42 const Numerical_Nonlocal_Lm* ps_orbital_in);
43
45
46 const double& get_rcut_max() const { return rcut_max; }
47 const int& get_nproj() const { return nproj; }
48
49 private:
50
51 std::string label="";
52
53 int type;
54
55 int lmax;
56
57 double rcut_max=0.0;
58
59 std::string type_ps="";
60
61 int nproj;
62
63};
64
65#endif
Definition ORB_nonlocal_lm.h:19
Definition ORB_nonlocal.h:21
int type
<element label
Definition ORB_nonlocal.h:53
const int & getType() const
Definition ORB_nonlocal.h:29
const double & get_rcut_max() const
Definition ORB_nonlocal.h:46
int lmax
max value of L angular momentum
Definition ORB_nonlocal.h:55
const std::string & getType_ps() const
Definition ORB_nonlocal.h:33
std::string label
Definition ORB_nonlocal.h:51
const std::string & getLabel() const
Definition ORB_nonlocal.h:31
double rcut_max
Definition ORB_nonlocal.h:57
int nproj
Definition ORB_nonlocal.h:61
std::string type_ps
local or nonlocal
Definition ORB_nonlocal.h:59
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:44
~Numerical_Nonlocal()
Definition ORB_nonlocal.cpp:16
const int & getLmax() const
Definition ORB_nonlocal.h:27
Numerical_Nonlocal()
Definition ORB_nonlocal.cpp:4
const int & get_nproj() const
Definition ORB_nonlocal.h:47