Psi4
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psi::occwave::SymBlockMatrix Class Reference

#include <dpd.h>

Public Member Functions

 SymBlockMatrix ()
 
 SymBlockMatrix (std::string name)
 
 SymBlockMatrix (int nirreps, int *ins_rowspi, int *ins_colspi)
 
 SymBlockMatrix (std::string name, int nirreps, int *ins_rowspi, int *ins_colspi)
 
 ~SymBlockMatrix ()
 
SymBlockMatrixgenerate (int nirreps, int *ins_rowspi, int *ins_colspi)
 
SymBlockMatrixgenerate (std::string name, int nirreps, int *ins_rowspi, int *ins_colspi)
 
SymBlockMatrixtranspose ()
 
void init (std::string name, int nirreps, int *ins_rowspi, int *ins_colspi)
 
void memalloc ()
 
void release ()
 
void zero ()
 
void zero_diagonal ()
 
double trace ()
 
SymBlockMatrixtranspose (int *ins_rowspi, int *ins_colspi)
 
void copy (const SymBlockMatrix *Adum)
 
void add (const SymBlockMatrix *Adum)
 
void add (int h, int i, int j, double value)
 
void subtract (const SymBlockMatrix *Adum)
 
void subtract (int h, int i, int j, double value)
 
void scale (double a)
 
void scale_row (int h, int m, double a)
 
void scale_column (int h, int n, double a)
 
double sum_of_squares ()
 
double rms ()
 
double rms (SymBlockMatrix *Atemp)
 
void set (double value)
 
void set (int h, int i, int j, double value)
 
void set (double **Asq)
 
void set (dpdbuf4 G)
 
double get (int h, int m, int n)
 
double * to_lower_triangle ()
 
double ** to_block_matrix ()
 
void print (std::string OutFileRMR)
 
void print ()
 
void set_to_identity ()
 
void gemm (bool transa, bool transb, double alpha, const SymBlockMatrix *a, const SymBlockMatrix *b, double beta)
 
int * rowspi ()
 
int * colspi ()
 
bool load (PSIO *psio, int itap, const char *label, int dim)
 
bool load (std::shared_ptr< psi::PSIO > psio, int itap, const char *label, int dim)
 
void write (PSIO *psio, int itap, bool saveSubBlocks)
 
void write (std::shared_ptr< psi::PSIO > psio, int itap, bool saveSubBlocks)
 
void read (std::shared_ptr< psi::PSIO > psio, int itap, bool readSubBlocks)
 
void read (std::shared_ptr< psi::PSIO > psio, int itap, const char *label, bool readSubBlocks)
 
void mgs ()
 
void gs ()
 
void diagonalize (SymBlockMatrix *eigvectors, SymBlockVector *eigvalues)
 
void cdsyev (char jobz, char uplo, SymBlockMatrix *eigvectors, SymBlockVector *eigvalues)
 
void davidson (int n_eigval, SymBlockMatrix *eigvectors, SymBlockVector *eigvalues, double cutoff, int print)
 
void cdgesv (SymBlockVector *Xvec)
 
void lineq_flin (SymBlockVector *Xvec, double *det)
 
void lineq_pople (SymBlockVector *Xvec, int num_vecs, double cutoff)
 
void read_oooo (std::shared_ptr< psi::PSIO > psio, int itap, int *mosym, int *qt2pitzer, int *occ_off, int *occpi, Array3i *oo_pairidx)
 
void read_oovv (std::shared_ptr< psi::PSIO > psio, int itap, int nocc, int *mosym, int *qt2pitzer, int *occ_off, int *vir_off, int *occpi, int *virpi, Array3i *oo_pairidx, Array3i *vv_pairidx)
 

Private Attributes

double *** matrix_
 
int * rowspi_
 
int * colspi_
 
std::string name_
 
int nirreps_
 

Friends

class SymBlockVector
 

Constructor & Destructor Documentation

psi::occwave::SymBlockMatrix::SymBlockMatrix ( )
psi::occwave::SymBlockMatrix::SymBlockMatrix ( std::string  name)
psi::occwave::SymBlockMatrix::SymBlockMatrix ( int  nirreps,
int *  ins_rowspi,
int *  ins_colspi 
)
psi::occwave::SymBlockMatrix::SymBlockMatrix ( std::string  name,
int  nirreps,
int *  ins_rowspi,
int *  ins_colspi 
)
psi::occwave::SymBlockMatrix::~SymBlockMatrix ( )

Member Function Documentation

void psi::occwave::SymBlockMatrix::add ( const SymBlockMatrix Adum)
void psi::occwave::SymBlockMatrix::add ( int  h,
int  i,
int  j,
double  value 
)
void psi::occwave::SymBlockMatrix::cdgesv ( SymBlockVector Xvec)
void psi::occwave::SymBlockMatrix::cdsyev ( char  jobz,
char  uplo,
SymBlockMatrix eigvectors,
SymBlockVector eigvalues 
)
int * psi::occwave::SymBlockMatrix::colspi ( )
void psi::occwave::SymBlockMatrix::copy ( const SymBlockMatrix Adum)
void psi::occwave::SymBlockMatrix::davidson ( int  n_eigval,
SymBlockMatrix eigvectors,
SymBlockVector eigvalues,
double  cutoff,
int  print 
)
void psi::occwave::SymBlockMatrix::diagonalize ( SymBlockMatrix eigvectors,
SymBlockVector eigvalues 
)
void psi::occwave::SymBlockMatrix::gemm ( bool  transa,
bool  transb,
double  alpha,
const SymBlockMatrix a,
const SymBlockMatrix b,
double  beta 
)
SymBlockMatrix * psi::occwave::SymBlockMatrix::generate ( int  nirreps,
int *  ins_rowspi,
int *  ins_colspi 
)
SymBlockMatrix * psi::occwave::SymBlockMatrix::generate ( std::string  name,
int  nirreps,
int *  ins_rowspi,
int *  ins_colspi 
)
double psi::occwave::SymBlockMatrix::get ( int  h,
int  m,
int  n 
)
void psi::occwave::SymBlockMatrix::gs ( )
void psi::occwave::SymBlockMatrix::init ( std::string  name,
int  nirreps,
int *  ins_rowspi,
int *  ins_colspi 
)
void psi::occwave::SymBlockMatrix::lineq_flin ( SymBlockVector Xvec,
double *  det 
)
void psi::occwave::SymBlockMatrix::lineq_pople ( SymBlockVector Xvec,
int  num_vecs,
double  cutoff 
)
bool psi::occwave::SymBlockMatrix::load ( PSIO psio,
int  itap,
const char *  label,
int  dim 
)
bool psi::occwave::SymBlockMatrix::load ( std::shared_ptr< psi::PSIO psio,
int  itap,
const char *  label,
int  dim 
)
void psi::occwave::SymBlockMatrix::memalloc ( )
void psi::occwave::SymBlockMatrix::mgs ( )
void psi::occwave::SymBlockMatrix::print ( std::string  OutFileRMR)
void psi::occwave::SymBlockMatrix::print ( void  )
void psi::occwave::SymBlockMatrix::read ( std::shared_ptr< psi::PSIO psio,
int  itap,
bool  readSubBlocks 
)
void psi::occwave::SymBlockMatrix::read ( std::shared_ptr< psi::PSIO psio,
int  itap,
const char *  label,
bool  readSubBlocks 
)
void psi::occwave::SymBlockMatrix::read_oooo ( std::shared_ptr< psi::PSIO psio,
int  itap,
int *  mosym,
int *  qt2pitzer,
int *  occ_off,
int *  occpi,
Array3i oo_pairidx 
)
void psi::occwave::SymBlockMatrix::read_oovv ( std::shared_ptr< psi::PSIO psio,
int  itap,
int  nocc,
int *  mosym,
int *  qt2pitzer,
int *  occ_off,
int *  vir_off,
int *  occpi,
int *  virpi,
Array3i oo_pairidx,
Array3i vv_pairidx 
)
void psi::occwave::SymBlockMatrix::release ( )
double psi::occwave::SymBlockMatrix::rms ( )
double psi::occwave::SymBlockMatrix::rms ( SymBlockMatrix Atemp)
int * psi::occwave::SymBlockMatrix::rowspi ( )
void psi::occwave::SymBlockMatrix::scale ( double  a)
void psi::occwave::SymBlockMatrix::scale_column ( int  h,
int  n,
double  a 
)
void psi::occwave::SymBlockMatrix::scale_row ( int  h,
int  m,
double  a 
)
void psi::occwave::SymBlockMatrix::set ( double  value)
void psi::occwave::SymBlockMatrix::set ( int  h,
int  i,
int  j,
double  value 
)
void psi::occwave::SymBlockMatrix::set ( double **  Asq)
void psi::occwave::SymBlockMatrix::set ( dpdbuf4  G)
void psi::occwave::SymBlockMatrix::set_to_identity ( )
void psi::occwave::SymBlockMatrix::subtract ( const SymBlockMatrix Adum)
void psi::occwave::SymBlockMatrix::subtract ( int  h,
int  i,
int  j,
double  value 
)
double psi::occwave::SymBlockMatrix::sum_of_squares ( )
double ** psi::occwave::SymBlockMatrix::to_block_matrix ( )
double * psi::occwave::SymBlockMatrix::to_lower_triangle ( )
double psi::occwave::SymBlockMatrix::trace ( )
SymBlockMatrix * psi::occwave::SymBlockMatrix::transpose ( )
SymBlockMatrix* psi::occwave::SymBlockMatrix::transpose ( int *  ins_rowspi,
int *  ins_colspi 
)
void psi::occwave::SymBlockMatrix::write ( PSIO psio,
int  itap,
bool  saveSubBlocks 
)
void psi::occwave::SymBlockMatrix::write ( std::shared_ptr< psi::PSIO psio,
int  itap,
bool  saveSubBlocks 
)
void psi::occwave::SymBlockMatrix::zero ( void  )
void psi::occwave::SymBlockMatrix::zero_diagonal ( )

Friends And Related Function Documentation

friend class SymBlockVector
friend

Member Data Documentation

int* psi::occwave::SymBlockMatrix::colspi_
private
double*** psi::occwave::SymBlockMatrix::matrix_
private
std::string psi::occwave::SymBlockMatrix::name_
private
int psi::occwave::SymBlockMatrix::nirreps_
private
int* psi::occwave::SymBlockMatrix::rowspi_
private

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