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Atomic-orbital Based Ab-initio Computation at UStc
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inverse_matrix.h
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1#ifndef INVERSE_MATRIX_H
2#define INVERSE_MATRIX_H
3
4#include "global_function.h"
5#include "complexmatrix.h"
6namespace ModuleBase
7{
8
10{
11 public:
12
15
17
19 void init( const int &dim_in);
20
21 private:
22 int dim=0;
23 double *e=nullptr;
24 int lwork=0;
25 std::complex<double> *work2=nullptr;
26 double* rwork=nullptr;
27 int info=0;
28 bool allocate=false; //mohan add 2012-04-02
29
31};
32
41void Inverse_Matrix_Real(const int dim, const double* in, double* out);
42}
43#endif
Definition complexmatrix.h:13
Definition inverse_matrix.h:10
ModuleBase::ComplexMatrix A
Definition inverse_matrix.h:16
bool allocate
Definition inverse_matrix.h:28
int lwork
Definition inverse_matrix.h:24
double * rwork
Definition inverse_matrix.h:26
int dim
Definition inverse_matrix.h:22
double * e
Definition inverse_matrix.h:23
void init(const int &dim_in)
Definition inverse_matrix.cpp:25
~Inverse_Matrix_Complex()
Definition inverse_matrix.cpp:14
void using_zheev(const ModuleBase::ComplexMatrix &in, ModuleBase::ComplexMatrix &out)
Definition inverse_matrix.cpp:57
Inverse_Matrix_Complex()
Definition inverse_matrix.cpp:10
int info
Definition inverse_matrix.h:27
ModuleBase::ComplexMatrix EA
Definition inverse_matrix.h:30
std::complex< double > * work2
Definition inverse_matrix.h:25
Definition clebsch_gordan_coeff.cpp:8
void Inverse_Matrix_Real(const int dim, const double *in, double *out)
computes the inverse of a dim*dim real matrix "in" using LAPACK routines "out" contains the inverse o...
Definition inverse_matrix.cpp:77