ABACUS develop
Atomic-orbital Based Ab-initio Computation at UStc
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orb_io.h
Go to the documentation of this file.
1#include <vector>
2#include <fstream>
3#include <string>
4
5namespace ModuleIO
6{
20 void read_abacus_orb(std::ifstream& ifs,
21 std::string& elem,
22 double& ecut,
23 int& nr,
24 double& dr,
25 std::vector<int>& nzeta,
26 std::vector<std::vector<double>>& radials,
27 const int rank = 0);
28
29 void write_abacus_orb(std::ofstream& ofs,
30 const std::string& elem,
31 const double& ecut,
32 const int nr,
33 const double dr,
34 const std::vector<int>& nzeta,
35 const std::vector<std::vector<double>>& radials,
36 const int rank = 0);
37}
This class has two functions: restart psi from the previous calculation, and write psi to the disk.
Definition cal_dos.h:9
void write_abacus_orb(std::ofstream &ofs, const std::string &elem, const double &ecut, const int nr, const double dr, const std::vector< int > &nzeta, const std::vector< std::vector< double > > &radials, const int rank=0)
Definition orb_io.cpp:121
void read_abacus_orb(std::ifstream &ifs, std::string &elem, double &ecut, int &nr, double &dr, std::vector< int > &nzeta, std::vector< std::vector< double > > &radials, const int rank=0)
static version of read_abacus_orb. A delete-new operation may cause the memory leak,...
Definition orb_io.cpp:7