ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
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sep.h
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1#ifndef SEP_H
2#define SEP_H
3
4#include <fstream>
5#include <string>
6
12class SepPot
13{
14 public:
15 SepPot();
16 ~SepPot();
17
18 bool is_enable = false;
19 double r_in = 0.0;
20 double r_out = 0.0;
21 double r_power = 20.0;
22 double enhence_a = 1.0;
23 std::string label;
24 std::string xc_type;
25 std::string orbital;
26 int mesh = 0;
27 int strip_elec = 0;
28 double* r = nullptr;
29 double* rv = nullptr;
31 int read_sep(std::ifstream& is);
32 void print_sep_info(std::ofstream& ofs);
33 void print_sep_vsep(std::ofstream& ofs);
34#ifdef __MPI
35 void bcast_sep();
36#endif /* ifdef __MPI */
37};
38
39#endif /* ifndef SEP_H */
Definition sep.h:13
double r_out
Definition sep.h:20
int strip_elec
Definition sep.h:27
bool is_enable
Definition sep.h:18
double * rv
Definition sep.h:29
double * r
Definition sep.h:28
int mesh
Definition sep.h:26
SepPot()
Definition symmetry_test_analysis.cpp:37
double r_in
Definition sep.h:19
double r_power
Definition sep.h:21
void bcast_sep()
Definition sep.cpp:97
void print_sep_vsep(std::ofstream &ofs)
Definition sep.cpp:87
std::string label
Definition sep.h:23
~SepPot()
Definition symmetry_test_analysis.cpp:38
std::string orbital
Definition sep.h:25
std::string xc_type
Definition sep.h:24
double enhence_a
Definition sep.h:22
void print_sep_info(std::ofstream &ofs)
Definition sep.cpp:77
int read_sep(std::ifstream &is)
Definition sep.cpp:24