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Atomic-orbital Based Ab-initio Computation at UStc
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Functions
LCAO_DIAGO_TEST Namespace Reference

Functions

void process_2d (int &nprows, int &npcols, int &myprow, int &mypcol, int &icontxt)
 
int na_rc (int n, int nblk, int nprows, int myprow)
 
template<class T >
void distribute_data (T *hmatrix, T *new_matrix, int &nFull, int &nblk, int &na_rows, int &na_cols, int &icontxt)
 
template<class T >
void print_matrix (std::ofstream &fp, T *matrix, int &nrow, int &ncol, bool row_first)
 
template<class T >
bool read_hs (std::string fname, T &matrix)
 
void lapack_diago (double *hmatrix, double *smatrix, double *e, int &nFull)
 
void lapack_diago (std::complex< double > *hmatrix, std::complex< double > *smatrix, double *e, int &nFull)
 

Function Documentation

◆ distribute_data()

template<class T >
void LCAO_DIAGO_TEST::distribute_data ( T hmatrix,
T new_matrix,
int &  nFull,
int &  nblk,
int &  na_rows,
int &  na_cols,
int &  icontxt 
)
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◆ lapack_diago() [1/2]

void LCAO_DIAGO_TEST::lapack_diago ( double *  hmatrix,
double *  smatrix,
double *  e,
int &  nFull 
)
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◆ lapack_diago() [2/2]

void LCAO_DIAGO_TEST::lapack_diago ( std::complex< double > *  hmatrix,
std::complex< double > *  smatrix,
double *  e,
int &  nFull 
)
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◆ na_rc()

int LCAO_DIAGO_TEST::na_rc ( int  n,
int  nblk,
int  nprows,
int  myprow 
)
inline
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◆ print_matrix()

template<class T >
void LCAO_DIAGO_TEST::print_matrix ( std::ofstream &  fp,
T matrix,
int &  nrow,
int &  ncol,
bool  row_first 
)
inline
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◆ process_2d()

void LCAO_DIAGO_TEST::process_2d ( int &  nprows,
int &  npcols,
int &  myprow,
int &  mypcol,
int &  icontxt 
)
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◆ read_hs()

template<class T >
bool LCAO_DIAGO_TEST::read_hs ( std::string  fname,
T matrix 
)