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Atomic-orbital Based Ab-initio Computation at UStc
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csr_reader.h
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1#ifndef CSR_READER_H
2#define CSR_READER_H
3
4#include <fstream>
5
6#include "file_reader.h"
7#include "sparse_matrix.h"
8
9namespace ModuleIO
10{
11
33template <typename T>
35{
36 public:
37 // Constructor
38 csrFileReader(const std::string& filename);
39
40 // read all matrices of all R coordinates
41 void parseFile();
42
43 // get number of R
44 int getNumberOfR() const;
45
46 // get sparse matrix of a specific R coordinate
47 SparseMatrix<T> getMatrix(int Rx, int Ry, int Rz);
48
49 // get matrix by using index
50 SparseMatrix<T> getMatrix(int index) const;
51
52 // get R coordinate using index
53 std::vector<int> getRCoordinate(int index) const;
54
55 // get step
56 int getStep() const;
57
58 // get matrix dimension
59 int getMatrixDimension() const;
60
61 private:
62 std::vector<std::vector<int>> RCoordinates;
63 std::vector<SparseMatrix<T>> sparse_matrices;
64 int step;
67};
68
69} // namespace ModuleIO
70
71#endif // READ_CSR_H
A base class of file reader.
Definition file_reader.h:19
Sparse matrix class designed mainly for csr format input and output.
Definition sparse_matrix.h:24
Class to read CSR file.
Definition csr_reader.h:35
int matrixDimension
Definition csr_reader.h:65
std::vector< std::vector< int > > RCoordinates
Definition csr_reader.h:62
std::vector< int > getRCoordinate(int index) const
Definition csr_reader.cpp:80
std::vector< SparseMatrix< T > > sparse_matrices
Definition csr_reader.h:63
int getMatrixDimension() const
Definition csr_reader.cpp:123
void parseFile()
Definition csr_reader.cpp:17
SparseMatrix< T > getMatrix(int Rx, int Ry, int Rz)
Definition csr_reader.cpp:102
int step
Definition csr_reader.h:64
int getNumberOfR() const
Definition csr_reader.cpp:116
int getStep() const
Definition csr_reader.cpp:130
int numberOfR
Definition csr_reader.h:66
This class has two functions: restart psi from the previous calculation, and write psi to the disk.
Definition cal_dos.h:9