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psi::dfoccwave::Array2d Class Reference

#include <arrays.h>

Public Member Functions

 Array2d (int d1, int d2)
 
 Array2d (string name, int d1, int d2)
 
 Array2d (psi::PSIO *psio, unsigned int fileno, string name, int d1, int d2)
 
 Array2d (std::shared_ptr< psi::PSIO > psio, unsigned int fileno, string name, int d1, int d2)
 
 Array2d (psi::PSIO &psio, unsigned int fileno, string name, int d1, int d2)
 
 Array2d ()
 
 ~Array2d ()
 
Array2dgenerate (int d1, int d2)
 
Array2dgenerate (string name, int d1, int d2)
 
void init (string name, int d1, int d2)
 
void init (int d1, int d2)
 
void memalloc ()
 
void zero ()
 
void zero_diagonal ()
 
void print ()
 
void print (std::string OutFileRMR)
 
void release ()
 
void set (int i, int j, double value)
 
void set (double **A)
 
void set (Array2d *A)
 
void set (SharedMatrix A)
 
double get (int i, int j)
 
void add (const Array2d *Adum)
 
void add (double alpha, const Array2d *Adum)
 
void add (int i, int j, double value)
 
void subtract (const Array2d *Adum)
 
void subtract (int i, int j, double value)
 
Array2dtranspose ()
 
void copy (const Array2d *Adum)
 
void copy (double **a)
 
void diagonalize (Array2d *eigvectors, Array1d *eigvalues, double cutoff)
 
void cdsyev (char jobz, char uplo, Array2d *eigvectors, Array1d *eigvalues)
 
void davidson (int n_eigval, Array2d *eigvectors, Array1d *eigvalues, double cutoff, int print)
 
void cdgesv (Array1d *Xvec)
 
void cdgesv (double *Xvec)
 
void cdgesv (Array1d *Xvec, int errcod)
 
void cdgesv (double *Xvec, int errcod)
 
void lineq_flin (Array1d *Xvec, double *det)
 
void lineq_flin (double *Xvec, double *det)
 
void lineq_pople (Array1d *Xvec, int num_vecs, double cutoff)
 
void lineq_pople (double *Xvec, int num_vecs, double cutoff)
 
void gemm (bool transa, bool transb, const Array2d *a, const Array2d *b, double alpha, double beta)
 
void contract (bool transa, bool transb, int m, int n, int k, const Array2d *a, const Array2d *b, double alpha, double beta)
 
void contract323 (bool transa, bool transb, int m, int n, const Array2d *a, const Array2d *b, double alpha, double beta)
 
void contract233 (bool transa, bool transb, int m, int n, const Array2d *a, const Array2d *b, double alpha, double beta)
 
void level_shift (double value)
 
void outer_product (const Array1d *x, const Array1d *y)
 
void scale (double a)
 
void scale_row (int m, double a)
 
void scale_column (int n, double a)
 
void identity ()
 
double trace ()
 
void transform (const Array2d *a, const Array2d *transformer)
 
void back_transform (const Array2d *a, const Array2d *transformer)
 
void pseudo_transform (const Array2d *a, const Array2d *transformer)
 
void triple_gemm (const Array2d *a, const Array2d *b, const Array2d *c)
 
double vector_dot (Array2d *rhs)
 
double vector_dot (double **rhs)
 
double ** to_block_matrix ()
 
double * to_lower_triangle ()
 
void to_shared_matrix (SharedMatrix A)
 
void mgs ()
 
void gs ()
 
double * row_vector (int n)
 
double * column_vector (int n)
 
int dim1 () const
 
int dim2 () const
 
void write (std::shared_ptr< psi::PSIO > psio, unsigned int fileno)
 
void write (psi::PSIO *const psio, unsigned int fileno)
 
void write (psi::PSIO &psio, unsigned int fileno)
 
void read (psi::PSIO *psio, unsigned int fileno)
 
void read (std::shared_ptr< psi::PSIO > psio, unsigned int fileno)
 
void read (psi::PSIO &psio, unsigned int fileno)
 
bool read (PSIO *psio, int itap, const char *label, int dim)
 
bool read (std::shared_ptr< psi::PSIO > psio, int itap, const char *label, int dim)
 
void save (std::shared_ptr< psi::PSIO > psio, unsigned int fileno)
 
void save (psi::PSIO *const psio, unsigned int fileno)
 
void save (psi::PSIO &psio, unsigned int fileno)
 
void load (std::shared_ptr< psi::PSIO > psio, unsigned int fileno, string name, int d1, int d2)
 
void load (psi::PSIO *const psio, unsigned int fileno, string name, int d1, int d2)
 
void load (psi::PSIO &psio, unsigned int fileno, string name, int d1, int d2)
 
void sort1432 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *row_pair_idx2, Array2i *col_pair_idx2)
 
void sort2134 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *row_pair_idx2)
 
void sort1243 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *col_pair_idx2)
 
void sort2413 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *row_pair_idx2, Array2i *col_pair_idx2)
 
void sort2143 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *row_pair_idx2, Array2i *col_pair_idx2)
 
void sort4231 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *row_pair_idx2, Array2i *col_pair_idx2)
 
void sort3142 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *row_pair_idx2, Array2i *col_pair_idx2)
 
void sortp1432 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *row_pair_idx2, Array2i *col_pair_idx2)
 
void sortp2134 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *row_pair_idx2)
 
void sortp1243 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *col_pair_idx2)
 
void sortp2413 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *row_pair_idx2, Array2i *col_pair_idx2)
 
void sortp2143 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *row_pair_idx2, Array2i *col_pair_idx2)
 
void sortp4231 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *row_pair_idx2, Array2i *col_pair_idx2)
 
void sortp3142 (int d1, int d2, int d3, int d4, Array2d *A, Array2i *row_pair_idx, Array2i *col_pair_idx, Array2i *row_pair_idx2, Array2i *col_pair_idx2)
 

Private Attributes

double ** A2d_
 
int dim1_
 
int dim2_
 
string name_
 

Friends

class Array1d
 
class Array3d
 
class Array1i
 
class Array2i
 

Constructor & Destructor Documentation

psi::dfoccwave::Array2d::Array2d ( int  d1,
int  d2 
)
psi::dfoccwave::Array2d::Array2d ( string  name,
int  d1,
int  d2 
)
psi::dfoccwave::Array2d::Array2d ( psi::PSIO psio,
unsigned int  fileno,
string  name,
int  d1,
int  d2 
)
psi::dfoccwave::Array2d::Array2d ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno,
string  name,
int  d1,
int  d2 
)
psi::dfoccwave::Array2d::Array2d ( psi::PSIO psio,
unsigned int  fileno,
string  name,
int  d1,
int  d2 
)
psi::dfoccwave::Array2d::Array2d ( )
psi::dfoccwave::Array2d::~Array2d ( )

Member Function Documentation

void psi::dfoccwave::Array2d::add ( const Array2d Adum)
void psi::dfoccwave::Array2d::add ( double  alpha,
const Array2d Adum 
)
void psi::dfoccwave::Array2d::add ( int  i,
int  j,
double  value 
)
void psi::dfoccwave::Array2d::back_transform ( const Array2d a,
const Array2d transformer 
)
void psi::dfoccwave::Array2d::cdgesv ( Array1d Xvec)
void psi::dfoccwave::Array2d::cdgesv ( double *  Xvec)
void psi::dfoccwave::Array2d::cdgesv ( Array1d Xvec,
int  errcod 
)
void psi::dfoccwave::Array2d::cdgesv ( double *  Xvec,
int  errcod 
)
void psi::dfoccwave::Array2d::cdsyev ( char  jobz,
char  uplo,
Array2d eigvectors,
Array1d eigvalues 
)
double * psi::dfoccwave::Array2d::column_vector ( int  n)
void psi::dfoccwave::Array2d::contract ( bool  transa,
bool  transb,
int  m,
int  n,
int  k,
const Array2d a,
const Array2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Array2d::contract233 ( bool  transa,
bool  transb,
int  m,
int  n,
const Array2d a,
const Array2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Array2d::contract323 ( bool  transa,
bool  transb,
int  m,
int  n,
const Array2d a,
const Array2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Array2d::copy ( const Array2d Adum)
void psi::dfoccwave::Array2d::copy ( double **  a)
void psi::dfoccwave::Array2d::davidson ( int  n_eigval,
Array2d eigvectors,
Array1d eigvalues,
double  cutoff,
int  print 
)
void psi::dfoccwave::Array2d::diagonalize ( Array2d eigvectors,
Array1d eigvalues,
double  cutoff 
)
int psi::dfoccwave::Array2d::dim1 ( ) const
inline
int psi::dfoccwave::Array2d::dim2 ( ) const
inline
void psi::dfoccwave::Array2d::gemm ( bool  transa,
bool  transb,
const Array2d a,
const Array2d b,
double  alpha,
double  beta 
)
Array2d * psi::dfoccwave::Array2d::generate ( int  d1,
int  d2 
)
Array2d * psi::dfoccwave::Array2d::generate ( string  name,
int  d1,
int  d2 
)
double psi::dfoccwave::Array2d::get ( int  i,
int  j 
)
void psi::dfoccwave::Array2d::gs ( )
void psi::dfoccwave::Array2d::identity ( )
void psi::dfoccwave::Array2d::init ( string  name,
int  d1,
int  d2 
)
void psi::dfoccwave::Array2d::init ( int  d1,
int  d2 
)
void psi::dfoccwave::Array2d::level_shift ( double  value)
void psi::dfoccwave::Array2d::lineq_flin ( Array1d Xvec,
double *  det 
)
void psi::dfoccwave::Array2d::lineq_flin ( double *  Xvec,
double *  det 
)
void psi::dfoccwave::Array2d::lineq_pople ( Array1d Xvec,
int  num_vecs,
double  cutoff 
)
void psi::dfoccwave::Array2d::lineq_pople ( double *  Xvec,
int  num_vecs,
double  cutoff 
)
void psi::dfoccwave::Array2d::load ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno,
string  name,
int  d1,
int  d2 
)
void psi::dfoccwave::Array2d::load ( psi::PSIO *const  psio,
unsigned int  fileno,
string  name,
int  d1,
int  d2 
)
void psi::dfoccwave::Array2d::load ( psi::PSIO psio,
unsigned int  fileno,
string  name,
int  d1,
int  d2 
)
void psi::dfoccwave::Array2d::memalloc ( )
void psi::dfoccwave::Array2d::mgs ( )
void psi::dfoccwave::Array2d::outer_product ( const Array1d x,
const Array1d y 
)
void psi::dfoccwave::Array2d::print ( void  )
void psi::dfoccwave::Array2d::print ( std::string  OutFileRMR)
void psi::dfoccwave::Array2d::pseudo_transform ( const Array2d a,
const Array2d transformer 
)
void psi::dfoccwave::Array2d::read ( psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Array2d::read ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Array2d::read ( psi::PSIO psio,
unsigned int  fileno 
)
bool psi::dfoccwave::Array2d::read ( PSIO psio,
int  itap,
const char *  label,
int  dim 
)
bool psi::dfoccwave::Array2d::read ( std::shared_ptr< psi::PSIO psio,
int  itap,
const char *  label,
int  dim 
)
void psi::dfoccwave::Array2d::release ( )
double * psi::dfoccwave::Array2d::row_vector ( int  n)
void psi::dfoccwave::Array2d::save ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Array2d::save ( psi::PSIO *const  psio,
unsigned int  fileno 
)
void psi::dfoccwave::Array2d::save ( psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Array2d::scale ( double  a)
void psi::dfoccwave::Array2d::scale_column ( int  n,
double  a 
)
void psi::dfoccwave::Array2d::scale_row ( int  m,
double  a 
)
void psi::dfoccwave::Array2d::set ( int  i,
int  j,
double  value 
)
void psi::dfoccwave::Array2d::set ( double **  A)
void psi::dfoccwave::Array2d::set ( Array2d A)
void psi::dfoccwave::Array2d::set ( SharedMatrix  A)
void psi::dfoccwave::Array2d::sort1243 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i col_pair_idx2 
)
void psi::dfoccwave::Array2d::sort1432 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i row_pair_idx2,
Array2i col_pair_idx2 
)
void psi::dfoccwave::Array2d::sort2134 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i row_pair_idx2 
)
void psi::dfoccwave::Array2d::sort2143 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i row_pair_idx2,
Array2i col_pair_idx2 
)
void psi::dfoccwave::Array2d::sort2413 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i row_pair_idx2,
Array2i col_pair_idx2 
)
void psi::dfoccwave::Array2d::sort3142 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i row_pair_idx2,
Array2i col_pair_idx2 
)
void psi::dfoccwave::Array2d::sort4231 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i row_pair_idx2,
Array2i col_pair_idx2 
)
void psi::dfoccwave::Array2d::sortp1243 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i col_pair_idx2 
)
void psi::dfoccwave::Array2d::sortp1432 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i row_pair_idx2,
Array2i col_pair_idx2 
)
void psi::dfoccwave::Array2d::sortp2134 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i row_pair_idx2 
)
void psi::dfoccwave::Array2d::sortp2143 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i row_pair_idx2,
Array2i col_pair_idx2 
)
void psi::dfoccwave::Array2d::sortp2413 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i row_pair_idx2,
Array2i col_pair_idx2 
)
void psi::dfoccwave::Array2d::sortp3142 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i row_pair_idx2,
Array2i col_pair_idx2 
)
void psi::dfoccwave::Array2d::sortp4231 ( int  d1,
int  d2,
int  d3,
int  d4,
Array2d A,
Array2i row_pair_idx,
Array2i col_pair_idx,
Array2i row_pair_idx2,
Array2i col_pair_idx2 
)
void psi::dfoccwave::Array2d::subtract ( const Array2d Adum)
void psi::dfoccwave::Array2d::subtract ( int  i,
int  j,
double  value 
)
double ** psi::dfoccwave::Array2d::to_block_matrix ( )
double * psi::dfoccwave::Array2d::to_lower_triangle ( )
void psi::dfoccwave::Array2d::to_shared_matrix ( SharedMatrix  A)
double psi::dfoccwave::Array2d::trace ( )
void psi::dfoccwave::Array2d::transform ( const Array2d a,
const Array2d transformer 
)
Array2d * psi::dfoccwave::Array2d::transpose ( )
void psi::dfoccwave::Array2d::triple_gemm ( const Array2d a,
const Array2d b,
const Array2d c 
)
double psi::dfoccwave::Array2d::vector_dot ( Array2d rhs)
double psi::dfoccwave::Array2d::vector_dot ( double **  rhs)
void psi::dfoccwave::Array2d::write ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Array2d::write ( psi::PSIO *const  psio,
unsigned int  fileno 
)
void psi::dfoccwave::Array2d::write ( psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Array2d::zero ( void  )
void psi::dfoccwave::Array2d::zero_diagonal ( )

Friends And Related Function Documentation

friend class Array1d
friend
friend class Array1i
friend
friend class Array2i
friend
friend class Array3d
friend

Member Data Documentation

double** psi::dfoccwave::Array2d::A2d_
private
int psi::dfoccwave::Array2d::dim1_
private
int psi::dfoccwave::Array2d::dim2_
private
string psi::dfoccwave::Array2d::name_
private

The documentation for this class was generated from the following files: