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psi::dfoccwave::Tensor2d Class Reference

#include <tensors.h>

Public Member Functions

 Tensor2d (int d1, int d2)
 
 Tensor2d (string name, int d1, int d2)
 
 Tensor2d (psi::PSIO *psio, unsigned int fileno, string name, int d1, int d2)
 
 Tensor2d (std::shared_ptr< psi::PSIO > psio, unsigned int fileno, string name, int d1, int d2)
 
 Tensor2d (psi::PSIO &psio, unsigned int fileno, string name, int d1, int d2)
 
 Tensor2d (string name, int d1, int d2, int d3, int d4)
 
 Tensor2d (string name, int d1, int d2, int d3)
 
 Tensor2d ()
 
 ~Tensor2d ()
 
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 (double *A)
 
void set (SharedTensor2d &A)
 
void set (SharedMatrix A)
 
void set2 (SharedMatrix A)
 
void set (SharedTensor1d &A)
 
void set_row (const SharedTensor2d &A, int n)
 
void set_column (const SharedTensor2d &A, int n)
 
double get (int i, int j)
 
void get_row (const SharedTensor2d &A, int n)
 
void get_column (const SharedTensor2d &A, int n)
 
void add (const SharedTensor2d &a)
 
void add (double **a)
 
void add (double alpha, const SharedTensor2d &a)
 
void add (int i, int j, double value)
 
void add2row (const SharedTensor2d &A, int n)
 
void add2col (const SharedTensor2d &A, int n)
 
void subtract (const SharedTensor2d &a)
 
void subtract (int i, int j, double value)
 
void axpy (double **a, double alpha)
 
void axpy (const SharedTensor2d &a, double alpha)
 
void axpy (ULI length, int inc_a, const SharedTensor2d &a, int inc_2d, double alpha)
 
void axpy (ULI length, int start_a, int inc_a, const SharedTensor2d &A, int start_2d, int inc_2d, double alpha)
 
double ** transpose2 ()
 
SharedTensor2d transpose ()
 
void trans (const SharedTensor2d &A)
 
void trans (double **A)
 
void copy (double **a)
 
void copy (const SharedTensor2d &Adum)
 
void copy (ULI length, const SharedTensor2d &A, int inc_a, int inc_2d)
 
void copy (const SharedTensor2d &A, int start)
 
void pcopy (const SharedTensor2d &A, int dim_copy, int dim_skip)
 
void pcopy (const SharedTensor2d &A, int dim_copy, int dim_skip, int start)
 
double get_max_element ()
 
void diagonalize (const SharedTensor2d &eigvectors, const SharedTensor1d &eigvalues, double cutoff)
 
void cdsyev (char jobz, char uplo, const SharedTensor2d &eigvectors, const SharedTensor1d &eigvalues)
 
void davidson (int n_eigval, const SharedTensor2d &eigvectors, const SharedTensor1d &eigvalues, double cutoff, int print)
 
void cdgesv (const SharedTensor1d &Xvec)
 
void cdgesv (double *Xvec)
 
void cdgesv (const SharedTensor1d &Xvec, int errcod)
 
void cdgesv (double *Xvec, int errcod)
 
void lineq_flin (const SharedTensor1d &Xvec, double *det)
 
void lineq_flin (double *Xvec, double *det)
 
void lineq_pople (const SharedTensor1d &Xvec, int num_vecs, double cutoff)
 
void lineq_pople (double *Xvec, int num_vecs, double cutoff)
 
void gemm (bool transa, bool transb, const SharedTensor2d &a, const SharedTensor2d &b, double alpha, double beta)
 
void contract (bool transa, bool transb, int m, int n, int k, const SharedTensor2d &a, const SharedTensor2d &b, double alpha, double beta)
 
void contract (bool transa, bool transb, int m, int n, int k, const SharedTensor2d &a, const SharedTensor2d &b, int start_a, int start_b, double alpha, double beta)
 
void contract (bool transa, bool transb, int m, int n, int k, const SharedTensor2d &a, const SharedTensor2d &b, int start_a, int start_b, int start_c, double alpha, double beta)
 
void contract323 (bool transa, bool transb, int m, int n, const SharedTensor2d &a, const SharedTensor2d &b, double alpha, double beta)
 
void contract233 (bool transa, bool transb, int m, int n, const SharedTensor2d &a, const SharedTensor2d &b, double alpha, double beta)
 
void contract332 (bool transa, bool transb, int k, const SharedTensor2d &a, const SharedTensor2d &b, double alpha, double beta)
 
void contract424 (int target_x, int target_y, const SharedTensor2d &a, const SharedTensor2d &b, double alpha, double beta)
 
void contract442 (int target_a, int target_b, const SharedTensor2d &a, const SharedTensor2d &b, double alpha, double beta)
 
void gemv (bool transa, const SharedTensor2d &a, const SharedTensor1d &b, double alpha, double beta)
 
void gemv (bool transa, const SharedTensor2d &a, const SharedTensor2d &b, double alpha, double beta)
 
void level_shift (double value)
 
void outer_product (const SharedTensor1d &x, const SharedTensor1d &y)
 
void scale (double a)
 
void scale_row (int m, double a)
 
void scale_column (int n, double a)
 
void identity ()
 
double trace ()
 
double norm ()
 
void transform (const SharedTensor2d &a, const SharedTensor2d &transformer)
 
void back_transform (const SharedTensor2d &a, const SharedTensor2d &transformer)
 
void back_transform (const SharedTensor2d &a, const SharedTensor2d &transformer, double alpha, double beta)
 
void pseudo_transform (const SharedTensor2d &a, const SharedTensor2d &transformer)
 
void triple_gemm (const SharedTensor2d &a, const SharedTensor2d &b, const SharedTensor2d &c)
 
double vector_dot (const SharedTensor2d &rhs)
 
double vector_dot (double **rhs)
 
double ** to_block_matrix ()
 
double * to_lower_triangle ()
 
void to_shared_matrix (SharedMatrix A)
 
void to_matrix (SharedMatrix A)
 
void to_pointer (double *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 (std::shared_ptr< psi::PSIO > psio, unsigned int fileno, psio_address start, psio_address *end)
 
void write (psi::PSIO *const psio, unsigned int fileno)
 
void write (psi::PSIO *psio, unsigned int fileno, psio_address start, psio_address *end)
 
void write (psi::PSIO &psio, unsigned int fileno)
 
void write (psi::PSIO &psio, unsigned int fileno, psio_address start, psio_address *end)
 
void write (std::shared_ptr< psi::PSIO > psio, const string &filename, unsigned int fileno)
 
void write (std::shared_ptr< psi::PSIO > psio, unsigned int fileno, bool three_index, bool symm)
 
void write (std::shared_ptr< psi::PSIO > psio, const string &filename, unsigned int fileno, bool three_index, bool symm)
 
void write_symm (std::shared_ptr< psi::PSIO > psio, unsigned int fileno)
 
void write_anti_symm (std::shared_ptr< psi::PSIO > psio, unsigned int fileno)
 
void read (psi::PSIO *psio, unsigned int fileno)
 
void read (psi::PSIO *psio, unsigned int fileno, psio_address start, psio_address *end)
 
void read (std::shared_ptr< psi::PSIO > psio, unsigned int fileno)
 
void read (std::shared_ptr< psi::PSIO > psio, unsigned int fileno, psio_address start, psio_address *end)
 
void read (psi::PSIO &psio, unsigned int fileno)
 
void read (psi::PSIO &psio, unsigned int fileno, psio_address start, psio_address *end)
 
void read (std::shared_ptr< psi::PSIO > psio, unsigned int fileno, bool three_index, bool symm)
 
void read_symm (std::shared_ptr< psi::PSIO > psio, unsigned int fileno)
 
void read_anti_symm (std::shared_ptr< 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 mywrite (const string &filename)
 
void mywrite (int fileno)
 
void mywrite (int fileno, bool append)
 
void myread (const string &filename)
 
void myread (int fileno)
 
void myread (int fileno, bool append)
 
void myread (int fileno, ULI start)
 
void sort (int sort_type, const SharedTensor2d &A, double alpha, double beta)
 
void sort3a (int sort_type, int d1, int d2, int d3, const SharedTensor2d &A, double alpha, double beta)
 
void sort3b (int sort_type, int d1, int d2, int d3, const SharedTensor2d &A, double alpha, double beta)
 
void apply_denom (int frzc, int occ, const SharedTensor2d &fock)
 
void apply_denom_os (int frzc, int occA, int occB, const SharedTensor2d &fockA, const SharedTensor2d &fockB)
 
void apply_denom_chem (int frzc, int occ, const SharedTensor2d &fock)
 
void reg_denom (int frzc, int occ, const SharedTensor2d &fock, double reg)
 
void reg_denom_os (int frzc, int occA, int occB, const SharedTensor2d &fockA, const SharedTensor2d &fockB, double reg)
 
void reg_denom_chem (int frzc, int occ, const SharedTensor2d &fock, double reg)
 
void dirprd (const SharedTensor2d &a, const SharedTensor2d &b)
 
void dirprd123 (const SharedTensor1d &a, const SharedTensor2d &b, double alpha, double beta)
 
void dirprd123 (bool transb, const SharedTensor1d &a, const SharedTensor2d &b, double alpha, double beta)
 
void dirprd112 (const SharedTensor1d &a, const SharedTensor1d &b)
 
void dirprd112 (const SharedTensor1d &a, const SharedTensor1d &b, double alpha, double beta)
 
void dirprd224 (const SharedTensor2d &a, const SharedTensor2d &b)
 
void dirprd224 (const SharedTensor2d &a, const SharedTensor2d &b, double alpha, double beta)
 
double * to_vector (const SharedTensor2i &pair_idx)
 
double * to_vector ()
 
double rms ()
 
double rms (const SharedTensor2d &a)
 
void set_act_oo (int aocc, const SharedTensor2d &a)
 
void set_act_oo (int frzc, int aocc, const SharedTensor2d &a)
 
void set_act_vv (int occ, int avir, const SharedTensor2d &A)
 
void set_act_vv (const SharedTensor2d &A)
 
void set_oo (const SharedTensor2d &a)
 
void set_ov (const SharedTensor2d &A)
 
void set_vo (const SharedTensor2d &A)
 
void set_vv (int occ, const SharedTensor2d &A)
 
void set_act_ov (int frzc, const SharedTensor2d &A)
 
void set_act_vo (int frzc, const SharedTensor2d &A)
 
void add_oo (const SharedTensor2d &A, double alpha, double beta)
 
void add_vv (int occ, const SharedTensor2d &A, double alpha, double beta)
 
void add_ov (const SharedTensor2d &A, double alpha, double beta)
 
void add_vo (const SharedTensor2d &A, double alpha, double beta)
 
void add_aocc_fc (const SharedTensor2d &A, double alpha, double beta)
 
void add_fc_aocc (const SharedTensor2d &A, double alpha, double beta)
 
void add3_oo (const SharedTensor2d &A, double alpha, double beta)
 
void set3_oo (const SharedTensor2d &A)
 
void set3_ov (const SharedTensor2d &A)
 
void set3_vo (const SharedTensor2d &A)
 
void set3_vv (const SharedTensor2d &A, int occ)
 
void set3_act_ov (int frzc, int aocc, int avir, int vir, const SharedTensor2d &a)
 
void set3_act_oo (int frzc, const SharedTensor2d &A)
 
void set3_act_vv (const SharedTensor2d &A)
 
void swap_3index_col (const SharedTensor2d &A)
 
void form_oo (const SharedTensor2d &A)
 
void form_act_oo (int frzc, const SharedTensor2d &A)
 
void form_vv (int occ, const SharedTensor2d &A)
 
void form_act_vv (int occ, const SharedTensor2d &A)
 
void form_vo (const SharedTensor2d &A)
 
void form_vo (int occ, const SharedTensor2d &A)
 
void form_act_vo (int frzc, const SharedTensor2d &A)
 
void form_act_vo (int frzc, int occ, const SharedTensor2d &A)
 
void form_ov (const SharedTensor2d &A)
 
void form_ov (int occ, const SharedTensor2d &A)
 
void form_act_ov (int frzc, const SharedTensor2d &A)
 
void form_act_ov (int frzc, int occ, const SharedTensor2d &A)
 
void form_ooAB (const SharedTensor2d &A)
 
void form_b_ij (int frzc, const SharedTensor2d &A)
 
void form_b_ia (int frzc, const SharedTensor2d &A)
 
void form_b_ab (const SharedTensor2d &A)
 
void form_b_kl (const SharedTensor2d &A)
 
void form_b_ki (const SharedTensor2d &A)
 
void form_b_li (const SharedTensor2d &A)
 
void form_b_il (const SharedTensor2d &A)
 
void form_b_ka (const SharedTensor2d &A)
 
void form_b_la (const SharedTensor2d &A)
 
void symmetrize ()
 
void symmetrize (const SharedTensor2d &A)
 
void symmetrize3 (const SharedTensor2d &A)
 
void symm_packed (const SharedTensor2d &A)
 
void ltm (const SharedTensor2d &A)
 
void expand23 (int d1, int d2, int d3, const SharedTensor2d &A)
 
void symm4 (const SharedTensor2d &a)
 
void antisymm4 (const SharedTensor2d &a)
 
void symm_col4 (const SharedTensor2d &a)
 
void antisymm_col4 (const SharedTensor2d &a)
 
void symm_row_packed4 (const SharedTensor2d &a)
 
void symm_col_packed4 (const SharedTensor2d &a)
 
void antisymm_row_packed4 (const SharedTensor2d &a)
 
void antisymm_col_packed4 (const SharedTensor2d &a)
 
void tei_cs1_anti_symm (const SharedTensor2d &J, const SharedTensor2d &K)
 
void tei_cs2_anti_symm (const SharedTensor2d &J, const SharedTensor2d &K)
 
void tei_cs3_anti_symm (const SharedTensor2d &J, const SharedTensor2d &K)
 
void tei_cs4_anti_symm (const SharedTensor2d &J, const SharedTensor2d &K)
 
void P_ijab (const SharedTensor2d &A)
 
void cont444 (int t_a1, int t_a2, int f_a1, int f_a2, const SharedTensor2d &A, int t_b1, int t_b2, int f_b1, int f_b2, const SharedTensor2d &B, double alpha, double beta)
 
void cont444 (bool delete_a, int t_a1, int t_a2, int f_a1, int f_a2, SharedTensor2d &A, bool delete_b, int t_b1, int t_b2, int f_b1, int f_b2, SharedTensor2d &B, double alpha, double beta)
 
void cont444 (string idx_c, string idx_a, string idx_b, bool delete_a, bool delete_b, SharedTensor2d &A, SharedTensor2d &B, double alpha, double beta)
 
void cont442 (string idx_c, string idx_a, string idx_b, bool delete_a, bool delete_b, SharedTensor2d &A, SharedTensor2d &B, double alpha, double beta)
 
void cont424 (string idx_c, string idx_a, string idx_b, bool delete_a, SharedTensor2d &A, SharedTensor2d &B, double alpha, double beta)
 
void cont244 (string idx_c, string idx_a, string idx_b, bool delete_b, SharedTensor2d &A, SharedTensor2d &B, double alpha, double beta)
 
void cont343 (string idx_c, string idx_a, string idx_b, bool delete_b, SharedTensor2d &A, SharedTensor2d &B, double alpha, double beta)
 
void cont233 (string idx_c, string idx_a, string idx_b, SharedTensor2d &A, SharedTensor2d &B, double alpha, double beta)
 
void cont323 (string idx_c, string idx_a, string idx_b, bool delete_a, SharedTensor2d &A, SharedTensor2d &B, double alpha, double beta)
 
void cont332 (string idx_c, string idx_a, string idx_b, bool delete_a, bool delete_b, SharedTensor2d &A, SharedTensor2d &B, double alpha, double beta)
 

Private Attributes

double ** A2d_
 
int dim1_
 
int dim2_
 
int d1_
 
int d2_
 
int d3_
 
int d4_
 
int ** row_idx_
 
int ** col_idx_
 
int * row2d1_
 
int * row2d2_
 
int * col2d1_
 
int * col2d2_
 
string name_
 

Friends

class Tensor1d
 
class Tensor3d
 
class Tensor1i
 
class Tensor2i
 

Constructor & Destructor Documentation

psi::dfoccwave::Tensor2d::Tensor2d ( int  d1,
int  d2 
)
psi::dfoccwave::Tensor2d::Tensor2d ( string  name,
int  d1,
int  d2 
)
psi::dfoccwave::Tensor2d::Tensor2d ( psi::PSIO psio,
unsigned int  fileno,
string  name,
int  d1,
int  d2 
)
psi::dfoccwave::Tensor2d::Tensor2d ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno,
string  name,
int  d1,
int  d2 
)
psi::dfoccwave::Tensor2d::Tensor2d ( psi::PSIO psio,
unsigned int  fileno,
string  name,
int  d1,
int  d2 
)
psi::dfoccwave::Tensor2d::Tensor2d ( string  name,
int  d1,
int  d2,
int  d3,
int  d4 
)
psi::dfoccwave::Tensor2d::Tensor2d ( string  name,
int  d1,
int  d2,
int  d3 
)
psi::dfoccwave::Tensor2d::Tensor2d ( )
psi::dfoccwave::Tensor2d::~Tensor2d ( )

Member Function Documentation

void psi::dfoccwave::Tensor2d::add ( const SharedTensor2d a)
void psi::dfoccwave::Tensor2d::add ( double **  a)
void psi::dfoccwave::Tensor2d::add ( double  alpha,
const SharedTensor2d a 
)
void psi::dfoccwave::Tensor2d::add ( int  i,
int  j,
double  value 
)
void psi::dfoccwave::Tensor2d::add2col ( const SharedTensor2d A,
int  n 
)
void psi::dfoccwave::Tensor2d::add2row ( const SharedTensor2d A,
int  n 
)
void psi::dfoccwave::Tensor2d::add3_oo ( const SharedTensor2d A,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::add_aocc_fc ( const SharedTensor2d A,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::add_fc_aocc ( const SharedTensor2d A,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::add_oo ( const SharedTensor2d A,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::add_ov ( const SharedTensor2d A,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::add_vo ( const SharedTensor2d A,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::add_vv ( int  occ,
const SharedTensor2d A,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::antisymm4 ( const SharedTensor2d a)
void psi::dfoccwave::Tensor2d::antisymm_col4 ( const SharedTensor2d a)
void psi::dfoccwave::Tensor2d::antisymm_col_packed4 ( const SharedTensor2d a)
void psi::dfoccwave::Tensor2d::antisymm_row_packed4 ( const SharedTensor2d a)
void psi::dfoccwave::Tensor2d::apply_denom ( int  frzc,
int  occ,
const SharedTensor2d fock 
)
void psi::dfoccwave::Tensor2d::apply_denom_chem ( int  frzc,
int  occ,
const SharedTensor2d fock 
)
void psi::dfoccwave::Tensor2d::apply_denom_os ( int  frzc,
int  occA,
int  occB,
const SharedTensor2d fockA,
const SharedTensor2d fockB 
)
void psi::dfoccwave::Tensor2d::axpy ( double **  a,
double  alpha 
)
void psi::dfoccwave::Tensor2d::axpy ( const SharedTensor2d a,
double  alpha 
)
void psi::dfoccwave::Tensor2d::axpy ( ULI  length,
int  inc_a,
const SharedTensor2d a,
int  inc_2d,
double  alpha 
)
void psi::dfoccwave::Tensor2d::axpy ( ULI  length,
int  start_a,
int  inc_a,
const SharedTensor2d A,
int  start_2d,
int  inc_2d,
double  alpha 
)
void psi::dfoccwave::Tensor2d::back_transform ( const SharedTensor2d a,
const SharedTensor2d transformer 
)
void psi::dfoccwave::Tensor2d::back_transform ( const SharedTensor2d a,
const SharedTensor2d transformer,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::cdgesv ( const SharedTensor1d Xvec)
void psi::dfoccwave::Tensor2d::cdgesv ( double *  Xvec)
void psi::dfoccwave::Tensor2d::cdgesv ( const SharedTensor1d Xvec,
int  errcod 
)
void psi::dfoccwave::Tensor2d::cdgesv ( double *  Xvec,
int  errcod 
)
void psi::dfoccwave::Tensor2d::cdsyev ( char  jobz,
char  uplo,
const SharedTensor2d eigvectors,
const SharedTensor1d eigvalues 
)
double * psi::dfoccwave::Tensor2d::column_vector ( int  n)
void psi::dfoccwave::Tensor2d::cont233 ( string  idx_c,
string  idx_a,
string  idx_b,
SharedTensor2d A,
SharedTensor2d B,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::cont244 ( string  idx_c,
string  idx_a,
string  idx_b,
bool  delete_b,
SharedTensor2d A,
SharedTensor2d B,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::cont323 ( string  idx_c,
string  idx_a,
string  idx_b,
bool  delete_a,
SharedTensor2d A,
SharedTensor2d B,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::cont332 ( string  idx_c,
string  idx_a,
string  idx_b,
bool  delete_a,
bool  delete_b,
SharedTensor2d A,
SharedTensor2d B,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::cont343 ( string  idx_c,
string  idx_a,
string  idx_b,
bool  delete_b,
SharedTensor2d A,
SharedTensor2d B,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::cont424 ( string  idx_c,
string  idx_a,
string  idx_b,
bool  delete_a,
SharedTensor2d A,
SharedTensor2d B,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::cont442 ( string  idx_c,
string  idx_a,
string  idx_b,
bool  delete_a,
bool  delete_b,
SharedTensor2d A,
SharedTensor2d B,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::cont444 ( int  t_a1,
int  t_a2,
int  f_a1,
int  f_a2,
const SharedTensor2d A,
int  t_b1,
int  t_b2,
int  f_b1,
int  f_b2,
const SharedTensor2d B,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::cont444 ( bool  delete_a,
int  t_a1,
int  t_a2,
int  f_a1,
int  f_a2,
SharedTensor2d A,
bool  delete_b,
int  t_b1,
int  t_b2,
int  f_b1,
int  f_b2,
SharedTensor2d B,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::cont444 ( string  idx_c,
string  idx_a,
string  idx_b,
bool  delete_a,
bool  delete_b,
SharedTensor2d A,
SharedTensor2d B,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::contract ( bool  transa,
bool  transb,
int  m,
int  n,
int  k,
const SharedTensor2d a,
const SharedTensor2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::contract ( bool  transa,
bool  transb,
int  m,
int  n,
int  k,
const SharedTensor2d a,
const SharedTensor2d b,
int  start_a,
int  start_b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::contract ( bool  transa,
bool  transb,
int  m,
int  n,
int  k,
const SharedTensor2d a,
const SharedTensor2d b,
int  start_a,
int  start_b,
int  start_c,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::contract233 ( bool  transa,
bool  transb,
int  m,
int  n,
const SharedTensor2d a,
const SharedTensor2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::contract323 ( bool  transa,
bool  transb,
int  m,
int  n,
const SharedTensor2d a,
const SharedTensor2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::contract332 ( bool  transa,
bool  transb,
int  k,
const SharedTensor2d a,
const SharedTensor2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::contract424 ( int  target_x,
int  target_y,
const SharedTensor2d a,
const SharedTensor2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::contract442 ( int  target_a,
int  target_b,
const SharedTensor2d a,
const SharedTensor2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::copy ( double **  a)
void psi::dfoccwave::Tensor2d::copy ( const SharedTensor2d Adum)
void psi::dfoccwave::Tensor2d::copy ( ULI  length,
const SharedTensor2d A,
int  inc_a,
int  inc_2d 
)
void psi::dfoccwave::Tensor2d::copy ( const SharedTensor2d A,
int  start 
)
void psi::dfoccwave::Tensor2d::davidson ( int  n_eigval,
const SharedTensor2d eigvectors,
const SharedTensor1d eigvalues,
double  cutoff,
int  print 
)
void psi::dfoccwave::Tensor2d::diagonalize ( const SharedTensor2d eigvectors,
const SharedTensor1d eigvalues,
double  cutoff 
)
int psi::dfoccwave::Tensor2d::dim1 ( ) const
inline
int psi::dfoccwave::Tensor2d::dim2 ( ) const
inline
void psi::dfoccwave::Tensor2d::dirprd ( const SharedTensor2d a,
const SharedTensor2d b 
)
void psi::dfoccwave::Tensor2d::dirprd112 ( const SharedTensor1d a,
const SharedTensor1d b 
)
void psi::dfoccwave::Tensor2d::dirprd112 ( const SharedTensor1d a,
const SharedTensor1d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::dirprd123 ( const SharedTensor1d a,
const SharedTensor2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::dirprd123 ( bool  transb,
const SharedTensor1d a,
const SharedTensor2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::dirprd224 ( const SharedTensor2d a,
const SharedTensor2d b 
)
void psi::dfoccwave::Tensor2d::dirprd224 ( const SharedTensor2d a,
const SharedTensor2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::expand23 ( int  d1,
int  d2,
int  d3,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::form_act_oo ( int  frzc,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::form_act_ov ( int  frzc,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::form_act_ov ( int  frzc,
int  occ,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::form_act_vo ( int  frzc,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::form_act_vo ( int  frzc,
int  occ,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::form_act_vv ( int  occ,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::form_b_ab ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::form_b_ia ( int  frzc,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::form_b_ij ( int  frzc,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::form_b_il ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::form_b_ka ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::form_b_ki ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::form_b_kl ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::form_b_la ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::form_b_li ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::form_oo ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::form_ooAB ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::form_ov ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::form_ov ( int  occ,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::form_vo ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::form_vo ( int  occ,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::form_vv ( int  occ,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::gemm ( bool  transa,
bool  transb,
const SharedTensor2d a,
const SharedTensor2d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::gemv ( bool  transa,
const SharedTensor2d a,
const SharedTensor1d b,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::gemv ( bool  transa,
const SharedTensor2d a,
const SharedTensor2d b,
double  alpha,
double  beta 
)
double psi::dfoccwave::Tensor2d::get ( int  i,
int  j 
)
void psi::dfoccwave::Tensor2d::get_column ( const SharedTensor2d A,
int  n 
)
double psi::dfoccwave::Tensor2d::get_max_element ( )
void psi::dfoccwave::Tensor2d::get_row ( const SharedTensor2d A,
int  n 
)
void psi::dfoccwave::Tensor2d::gs ( )
void psi::dfoccwave::Tensor2d::identity ( )
void psi::dfoccwave::Tensor2d::init ( string  name,
int  d1,
int  d2 
)
void psi::dfoccwave::Tensor2d::init ( int  d1,
int  d2 
)
void psi::dfoccwave::Tensor2d::level_shift ( double  value)
void psi::dfoccwave::Tensor2d::lineq_flin ( const SharedTensor1d Xvec,
double *  det 
)
void psi::dfoccwave::Tensor2d::lineq_flin ( double *  Xvec,
double *  det 
)
void psi::dfoccwave::Tensor2d::lineq_pople ( const SharedTensor1d Xvec,
int  num_vecs,
double  cutoff 
)
void psi::dfoccwave::Tensor2d::lineq_pople ( double *  Xvec,
int  num_vecs,
double  cutoff 
)
void psi::dfoccwave::Tensor2d::load ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno,
string  name,
int  d1,
int  d2 
)
void psi::dfoccwave::Tensor2d::load ( psi::PSIO *const  psio,
unsigned int  fileno,
string  name,
int  d1,
int  d2 
)
void psi::dfoccwave::Tensor2d::load ( psi::PSIO psio,
unsigned int  fileno,
string  name,
int  d1,
int  d2 
)
void psi::dfoccwave::Tensor2d::ltm ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::memalloc ( )
void psi::dfoccwave::Tensor2d::mgs ( )
void psi::dfoccwave::Tensor2d::myread ( const string &  filename)
void psi::dfoccwave::Tensor2d::myread ( int  fileno)
void psi::dfoccwave::Tensor2d::myread ( int  fileno,
bool  append 
)
void psi::dfoccwave::Tensor2d::myread ( int  fileno,
ULI  start 
)
void psi::dfoccwave::Tensor2d::mywrite ( const string &  filename)
void psi::dfoccwave::Tensor2d::mywrite ( int  fileno)
void psi::dfoccwave::Tensor2d::mywrite ( int  fileno,
bool  append 
)
double psi::dfoccwave::Tensor2d::norm ( )
void psi::dfoccwave::Tensor2d::outer_product ( const SharedTensor1d x,
const SharedTensor1d y 
)
void psi::dfoccwave::Tensor2d::P_ijab ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::pcopy ( const SharedTensor2d A,
int  dim_copy,
int  dim_skip 
)
void psi::dfoccwave::Tensor2d::pcopy ( const SharedTensor2d A,
int  dim_copy,
int  dim_skip,
int  start 
)
void psi::dfoccwave::Tensor2d::print ( void  )
void psi::dfoccwave::Tensor2d::print ( std::string  OutFileRMR)
void psi::dfoccwave::Tensor2d::pseudo_transform ( const SharedTensor2d a,
const SharedTensor2d transformer 
)
void psi::dfoccwave::Tensor2d::read ( psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::read ( psi::PSIO psio,
unsigned int  fileno,
psio_address  start,
psio_address end 
)
void psi::dfoccwave::Tensor2d::read ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::read ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno,
psio_address  start,
psio_address end 
)
void psi::dfoccwave::Tensor2d::read ( psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::read ( psi::PSIO psio,
unsigned int  fileno,
psio_address  start,
psio_address end 
)
void psi::dfoccwave::Tensor2d::read ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno,
bool  three_index,
bool  symm 
)
bool psi::dfoccwave::Tensor2d::read ( PSIO psio,
int  itap,
const char *  label,
int  dim 
)
bool psi::dfoccwave::Tensor2d::read ( std::shared_ptr< psi::PSIO psio,
int  itap,
const char *  label,
int  dim 
)
void psi::dfoccwave::Tensor2d::read_anti_symm ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::read_symm ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::reg_denom ( int  frzc,
int  occ,
const SharedTensor2d fock,
double  reg 
)
void psi::dfoccwave::Tensor2d::reg_denom_chem ( int  frzc,
int  occ,
const SharedTensor2d fock,
double  reg 
)
void psi::dfoccwave::Tensor2d::reg_denom_os ( int  frzc,
int  occA,
int  occB,
const SharedTensor2d fockA,
const SharedTensor2d fockB,
double  reg 
)
void psi::dfoccwave::Tensor2d::release ( )
double psi::dfoccwave::Tensor2d::rms ( )
double psi::dfoccwave::Tensor2d::rms ( const SharedTensor2d a)
double * psi::dfoccwave::Tensor2d::row_vector ( int  n)
void psi::dfoccwave::Tensor2d::save ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::save ( psi::PSIO *const  psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::save ( psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::scale ( double  a)
void psi::dfoccwave::Tensor2d::scale_column ( int  n,
double  a 
)
void psi::dfoccwave::Tensor2d::scale_row ( int  m,
double  a 
)
void psi::dfoccwave::Tensor2d::set ( int  i,
int  j,
double  value 
)
void psi::dfoccwave::Tensor2d::set ( double **  A)
void psi::dfoccwave::Tensor2d::set ( double *  A)
void psi::dfoccwave::Tensor2d::set ( SharedTensor2d A)
void psi::dfoccwave::Tensor2d::set ( SharedMatrix  A)
void psi::dfoccwave::Tensor2d::set ( SharedTensor1d A)
void psi::dfoccwave::Tensor2d::set2 ( SharedMatrix  A)
void psi::dfoccwave::Tensor2d::set3_act_oo ( int  frzc,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::set3_act_ov ( int  frzc,
int  aocc,
int  avir,
int  vir,
const SharedTensor2d a 
)
void psi::dfoccwave::Tensor2d::set3_act_vv ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::set3_oo ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::set3_ov ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::set3_vo ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::set3_vv ( const SharedTensor2d A,
int  occ 
)
void psi::dfoccwave::Tensor2d::set_act_oo ( int  aocc,
const SharedTensor2d a 
)
void psi::dfoccwave::Tensor2d::set_act_oo ( int  frzc,
int  aocc,
const SharedTensor2d a 
)
void psi::dfoccwave::Tensor2d::set_act_ov ( int  frzc,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::set_act_vo ( int  frzc,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::set_act_vv ( int  occ,
int  avir,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::set_act_vv ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::set_column ( const SharedTensor2d A,
int  n 
)
void psi::dfoccwave::Tensor2d::set_oo ( const SharedTensor2d a)
void psi::dfoccwave::Tensor2d::set_ov ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::set_row ( const SharedTensor2d A,
int  n 
)
void psi::dfoccwave::Tensor2d::set_vo ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::set_vv ( int  occ,
const SharedTensor2d A 
)
void psi::dfoccwave::Tensor2d::sort ( int  sort_type,
const SharedTensor2d A,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::sort3a ( int  sort_type,
int  d1,
int  d2,
int  d3,
const SharedTensor2d A,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::sort3b ( int  sort_type,
int  d1,
int  d2,
int  d3,
const SharedTensor2d A,
double  alpha,
double  beta 
)
void psi::dfoccwave::Tensor2d::subtract ( const SharedTensor2d a)
void psi::dfoccwave::Tensor2d::subtract ( int  i,
int  j,
double  value 
)
void psi::dfoccwave::Tensor2d::swap_3index_col ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::symm4 ( const SharedTensor2d a)
void psi::dfoccwave::Tensor2d::symm_col4 ( const SharedTensor2d a)
void psi::dfoccwave::Tensor2d::symm_col_packed4 ( const SharedTensor2d a)
void psi::dfoccwave::Tensor2d::symm_packed ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::symm_row_packed4 ( const SharedTensor2d a)
void psi::dfoccwave::Tensor2d::symmetrize ( )
void psi::dfoccwave::Tensor2d::symmetrize ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::symmetrize3 ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::tei_cs1_anti_symm ( const SharedTensor2d J,
const SharedTensor2d K 
)
void psi::dfoccwave::Tensor2d::tei_cs2_anti_symm ( const SharedTensor2d J,
const SharedTensor2d K 
)
void psi::dfoccwave::Tensor2d::tei_cs3_anti_symm ( const SharedTensor2d J,
const SharedTensor2d K 
)
void psi::dfoccwave::Tensor2d::tei_cs4_anti_symm ( const SharedTensor2d J,
const SharedTensor2d K 
)
double ** psi::dfoccwave::Tensor2d::to_block_matrix ( )
double * psi::dfoccwave::Tensor2d::to_lower_triangle ( )
void psi::dfoccwave::Tensor2d::to_matrix ( SharedMatrix  A)
void psi::dfoccwave::Tensor2d::to_pointer ( double *  A)
void psi::dfoccwave::Tensor2d::to_shared_matrix ( SharedMatrix  A)
double * psi::dfoccwave::Tensor2d::to_vector ( const SharedTensor2i pair_idx)
double * psi::dfoccwave::Tensor2d::to_vector ( )
double psi::dfoccwave::Tensor2d::trace ( )
void psi::dfoccwave::Tensor2d::trans ( const SharedTensor2d A)
void psi::dfoccwave::Tensor2d::trans ( double **  A)
void psi::dfoccwave::Tensor2d::transform ( const SharedTensor2d a,
const SharedTensor2d transformer 
)
SharedTensor2d psi::dfoccwave::Tensor2d::transpose ( )
double ** psi::dfoccwave::Tensor2d::transpose2 ( )
void psi::dfoccwave::Tensor2d::triple_gemm ( const SharedTensor2d a,
const SharedTensor2d b,
const SharedTensor2d c 
)
double psi::dfoccwave::Tensor2d::vector_dot ( const SharedTensor2d rhs)
double psi::dfoccwave::Tensor2d::vector_dot ( double **  rhs)
void psi::dfoccwave::Tensor2d::write ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::write ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno,
psio_address  start,
psio_address end 
)
void psi::dfoccwave::Tensor2d::write ( psi::PSIO *const  psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::write ( psi::PSIO psio,
unsigned int  fileno,
psio_address  start,
psio_address end 
)
void psi::dfoccwave::Tensor2d::write ( psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::write ( psi::PSIO psio,
unsigned int  fileno,
psio_address  start,
psio_address end 
)
void psi::dfoccwave::Tensor2d::write ( std::shared_ptr< psi::PSIO psio,
const string &  filename,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::write ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno,
bool  three_index,
bool  symm 
)
void psi::dfoccwave::Tensor2d::write ( std::shared_ptr< psi::PSIO psio,
const string &  filename,
unsigned int  fileno,
bool  three_index,
bool  symm 
)
void psi::dfoccwave::Tensor2d::write_anti_symm ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::write_symm ( std::shared_ptr< psi::PSIO psio,
unsigned int  fileno 
)
void psi::dfoccwave::Tensor2d::zero ( void  )
void psi::dfoccwave::Tensor2d::zero_diagonal ( )

Friends And Related Function Documentation

friend class Tensor1d
friend
friend class Tensor1i
friend
friend class Tensor2i
friend
friend class Tensor3d
friend

Member Data Documentation

double** psi::dfoccwave::Tensor2d::A2d_
private
int * psi::dfoccwave::Tensor2d::col2d1_
private
int * psi::dfoccwave::Tensor2d::col2d2_
private
int ** psi::dfoccwave::Tensor2d::col_idx_
private
int psi::dfoccwave::Tensor2d::d1_
private
int psi::dfoccwave::Tensor2d::d2_
private
int psi::dfoccwave::Tensor2d::d3_
private
int psi::dfoccwave::Tensor2d::d4_
private
int psi::dfoccwave::Tensor2d::dim1_
private
int psi::dfoccwave::Tensor2d::dim2_
private
string psi::dfoccwave::Tensor2d::name_
private
int* psi::dfoccwave::Tensor2d::row2d1_
private
int * psi::dfoccwave::Tensor2d::row2d2_
private
int** psi::dfoccwave::Tensor2d::row_idx_
private

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