psi::psimrcc::CCMatrix Class Reference

#include <matrix.h>

List of all members.

Public Member Functions

CCMatrix (std::string &str, CCIndex *left_index, CCIndex *right_index)

void add_scalar (double val)

void set_scalar (double val)

double get_scalar ()

bool is_out_of_core ()

bool is_out_of_core (int h) const

std::string & get_label ()

std::string & get_index_label ()

size_t get_memory2 () const

size_t get_memorypi2 (int h) const

int get_reference () const

bool is_integral () const

bool is_antisymmetric () const

bool is_chemist () const

bool is_fock () const

int get_symmetry () const

CCIndex * get_left () const

CCIndex * get_right () const

size_t get_left_pairpi (int h) const

size_t get_right_pairpi (int h) const

size_t get_block_sizepi (int h) const

double ** operator[] (int h) const

double *** get_matrix ()

double get_two_address_element (short p, short q)

void set_two_address_element (short p, short q, double value)

void add_two_address_element (short p, short q, double value)

double get_four_address_element (short p, short q, short r, short s)

void set_four_address_element (short p, short q, short r, short s, double value)

void add_four_address_element (short p, short q, short r, short s, double value)

void add_six_address_element (short i, short j, short k, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$\bar{H}_{ijk}^{[abc]} += Z_{ijk}^{[abc]}$
.

void add_six_address_element_abc (short i, short j, short k, size_t abc, double value)

Given a value $Z_{ijk}^{abc}$ do
$\bar{H}_{ijk}^{[abc]} += Z_{ijk}^{[abc]}$
.

void add_six_address_element_ijk (size_t ijk, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$\bar{H}_{[ijk]}^{abc} += Z_{[ijk]}^{abc}$
.

double get_six_address_element (short i, short j, short k, short a, short b, short c)

Retrieve $Z_{ijk}^{abc}$ .

void add_six_address_element_Pij (short i, short j, short k, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{jik}^{abc}$
.

void add_six_address_element_Pij_abc (short i, short j, short k, size_t abc, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{jik}^{abc}$
.

void add_six_address_element_Pik (short i, short j, short k, short a, short b, short c, double value)

void add_six_address_element_Pjk (short i, short j, short k, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ikj}^{abc}$
.

void add_six_address_element_Pjk_abc (short i, short j, short k, size_t abc, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{jik}^{abc}$
.

void add_six_address_element_Pab (short i, short j, short k, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{bac}$
.

void add_six_address_element_Pab_ijk (size_t ijk, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{bac}$
.

void add_six_address_element_Pbc (short i, short j, short k, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{acb}$
.

void add_six_address_element_Pbc_ijk (size_t ijk, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{acb}$
.

void add_six_address_element_Pij_k (short i, short j, short k, size_t abc, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{kji}^{abc}, -\bar{H}_{ikj}^{abc}$
.

void add_six_address_element_Pijk (short i, short j, short k, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, \bar{H}_{kij}^{abc}, \bar{H}_{jki}^{abc},-\bar{H}_{jik}^{abc},-\bar{H}_{kji}^{abc},-\bar{H}_{ikj}^{abc}$
.

void add_six_address_element_Pab_c (size_t ijk, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{cba}, -\bar{H}_{ijk}^{acb}$
.

void add_six_address_element_Pij_Pab (short i, short j, short k, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{bac},-\bar{H}_{jik}^{abc}, \bar{H}_{jik}^{bac}$
.

void add_six_address_element_Pjk_Pbc (short i, short j, short k, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{acb},-\bar{H}_{ikj}^{abc}, \bar{H}_{ikj}^{acb}$
.

void add_six_address_element_Pij_k_Pa_bc (short i, short j, short k, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \left\{ \begin{array}{ccc} \bar{H}_{ijk}^{abc}, & - \bar{H}_{ijk}^{bac}, & - \bar{H}_{ijk}^{cba} \\ - \bar{H}_{kji}^{abc}, & \bar{H}_{kji}^{bac}, & \bar{H}_{kji}^{cba} \\ - \bar{H}_{ikj}^{abc}, & \bar{H}_{ikj}^{bac}, & \bar{H}_{ikj}^{cba} \end{array} \right.$
.

void add_six_address_element_Pi_jk_Pab_c (short i, short j, short k, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \left\{ \begin{array}{ccc} \bar{H}_{ijk}^{abc}, & - \bar{H}_{ijk}^{cba}, & - \bar{H}_{ijk}^{acb} \\ - \bar{H}_{jik}^{abc}, & \bar{H}_{jik}^{cba}, & \bar{H}_{jik}^{acb} \\ - \bar{H}_{kji}^{abc}, & \bar{H}_{kji}^{cba}, & \bar{H}_{kji}^{acb} \end{array} \right.$
.

void add_six_address_element_Pi_jk_Pa_bc (short i, short j, short k, short a, short b, short c, double value)

Given a value $Z_{ijk}^{abc}$ do
$Z_{ijk}^{abc} \rightarrow \left\{ \begin{array}{ccc} \bar{H}_{ijk}^{abc}, & - \bar{H}_{ijk}^{bac}, & - \bar{H}_{ijk}^{cba} \\ - \bar{H}_{jik}^{abc}, & \bar{H}_{jik}^{bac}, & \bar{H}_{jik}^{cba} \\ - \bar{H}_{kji}^{abc}, & \bar{H}_{kji}^{bac}, & \bar{H}_{kji}^{cba} \end{array} \right.$
.

void get_two_indices (short *&pq, int irrep, int i, int j)

void get_two_indices_pitzer (short *&pq, int irrep, int i, int j)

void get_four_indices (short *&pqrs, int irrep, int i, int j)

void get_four_indices_pitzer (short *&pqrs, int irrep, int i, int j)

void add_numerical_factor (double factor)

void add_numerical_factor (double factor, int h)

void zero_matrix ()

void zero_matrix_block (int h)

void zero_two_diagonal ()

void zero_right_four_diagonal ()

void zero_left_four_diagonal ()

void zero_non_doubly_occupied ()

void zero_non_external ()

void element_by_element_product (double factor, CCMatrix *B_Matrix, CCMatrix *C_Matrix, int h)

void element_by_element_division (double factor, CCMatrix *B_Matrix, CCMatrix *C_Matrix, int h)

void element_by_element_addition (double factor, CCMatrix *B_Matrix, int h)

void tensor_product (std::string &reindexing, double factor, CCMatrix *B_Matrix, CCMatrix *C_Matrix)

void print ()

void print_dpdmatrix (int n, FILE *out)

bool is_allocated ()

bool is_block_allocated (int h)

void allocate_memory ()

void allocate_block (int h)

void free_memory ()

void free_block (int h)

int get_naccess ()

void load ()

void load_irrep (int h)

void dump_to_disk ()

void dump_to_disk (int first_irrep, int last_irrep)

void dump_block_to_disk (int h)

void write_block_to_disk (int h)

void read_from_disk ()

void read_from_disk (int first_irrep, int last_irrep)

void read_block_from_disk (int h)

size_t read_strip_from_disk (int h, int strip, double *buffer)

Static Public Member Functions

static double dot_product (CCMatrix *B_Matrix, CCMatrix *C_Matrix, int h)

Static Public Attributes

static double fraction_of_memory_for_buffer = 0.05

Static Protected Attributes

static int nirreps = -1

Detailed Description

Author:: Francesco Evangelista <frank@ccc.uga.edu>

Member Function Documentation

bool psi::psimrcc::CCMatrix::is_out_of_core ( )

Return true if all the blocks are written to core

Returns:

double psi::psimrcc::CCMatrix::get_two_address_element	(	short	p,
		short	q
	)

Get the element $M_{pq}$ where the indices are absolute

Parameters:

	p
	q

Returns:

void psi::psimrcc::CCMatrix::set_two_address_element	(	short	p,
		short	q,
		double	value
	)

Set the element $M_{pq}$ where the indices are absolute

Parameters:

	p
	q

Returns:

void psi::psimrcc::CCMatrix::add_two_address_element	(	short	p,
		short	q,
		double	value
	)

Add value to the element $M_{pq}$ where the indices p and q are absolute

Parameters:

	p
	q
	value

Returns:

bool psi::psimrcc::CCMatrix::is_allocated ( )

Return true if all the blocks are allocated

Returns:

void psi::psimrcc::CCMatrix::free_memory ( )

Free the memory used to store the matrix elements

void psi::psimrcc::CCMatrix::load ( )

A black-box version of read_from_disk() that can be called for any matrix

void psi::psimrcc::CCMatrix::load_irrep ( int h )

A black-box version of read_from_disk() that can be called for any matrix

Parameters:

h

irrep to read from disk

void psi::psimrcc::CCMatrix::dump_to_disk ( )

Write the matrix to disk and free the memory.

void psi::psimrcc::CCMatrix::dump_to_disk	(	int	first_irrep,
		int	last_irrep
	)

Write the matrix to disk and free the memory

void psi::psimrcc::CCMatrix::dump_block_to_disk ( int h )

Write a irrep block to disk and free the memory

Parameters:

h

irrep to write to disk

void psi::psimrcc::CCMatrix::write_block_to_disk ( int h )

Write a irrep block to disk without freeing the memory

Parameters:

h

irrep to write to disk

void psi::psimrcc::CCMatrix::read_from_disk ( )

Read a matrix from disk.

void psi::psimrcc::CCMatrix::read_from_disk	(	int	first_irrep,
		int	last_irrep
	)

Read irrep blocks from disk

Parameters:

h

irrep to write to disk

void psi::psimrcc::CCMatrix::read_block_from_disk ( int h )

Read an irrep block from disk

Parameters:

h

irrep to write to disk

size_t psi::psimrcc::CCMatrix::read_strip_from_disk	(	int	h,
		int	strip,
		double *	buffer
	)

Read an irrep strip from disk and return a boolean that is true if there is strip

Parameters:

h

irrep to write to disk

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

bin/psimrcc/matrix.h
bin/psimrcc/matrix.cc
matrix_addressing.cc
matrix_memory_and_io.cc


Public Member Functions
	CCMatrix (std::string &str, CCIndex left_index, CCIndex right_index)
void	add_scalar (double val)
void	set_scalar (double val)
double	get_scalar ()
bool	is_out_of_core ()
bool	is_out_of_core (int h) const
std::string &	get_label ()
std::string &	get_index_label ()
size_t	get_memory2 () const
size_t	get_memorypi2 (int h) const
int	get_reference () const
bool	is_integral () const
bool	is_antisymmetric () const
bool	is_chemist () const
bool	is_fock () const
int	get_symmetry () const
CCIndex *	get_left () const
CCIndex *	get_right () const
size_t	get_left_pairpi (int h) const
size_t	get_right_pairpi (int h) const
size_t	get_block_sizepi (int h) const
double **	operator[] (int h) const
double ***	get_matrix ()
double	get_two_address_element (short p, short q)
void	set_two_address_element (short p, short q, double value)
void	add_two_address_element (short p, short q, double value)
double	get_four_address_element (short p, short q, short r, short s)
void	set_four_address_element (short p, short q, short r, short s, double value)
void	add_four_address_element (short p, short q, short r, short s, double value)
void	add_six_address_element (short i, short j, short k, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $\bar{H}_{ijk}^{[abc]} += Z_{ijk}^{[abc]}$ .
void	add_six_address_element_abc (short i, short j, short k, size_t abc, double value)
	Given a value $Z_{ijk}^{abc}$ do $\bar{H}_{ijk}^{[abc]} += Z_{ijk}^{[abc]}$ .
void	add_six_address_element_ijk (size_t ijk, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $\bar{H}_{[ijk]}^{abc} += Z_{[ijk]}^{abc}$ .
double	get_six_address_element (short i, short j, short k, short a, short b, short c)
	Retrieve $Z_{ijk}^{abc}$ .
void	add_six_address_element_Pij (short i, short j, short k, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{jik}^{abc}$ .
void	add_six_address_element_Pij_abc (short i, short j, short k, size_t abc, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{jik}^{abc}$ .
void	add_six_address_element_Pik (short i, short j, short k, short a, short b, short c, double value)
void	add_six_address_element_Pjk (short i, short j, short k, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ikj}^{abc}$ .
void	add_six_address_element_Pjk_abc (short i, short j, short k, size_t abc, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{jik}^{abc}$ .
void	add_six_address_element_Pab (short i, short j, short k, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{bac}$ .
void	add_six_address_element_Pab_ijk (size_t ijk, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{bac}$ .
void	add_six_address_element_Pbc (short i, short j, short k, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{acb}$ .
void	add_six_address_element_Pbc_ijk (size_t ijk, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{acb}$ .
void	add_six_address_element_Pij_k (short i, short j, short k, size_t abc, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{kji}^{abc}, -\bar{H}_{ikj}^{abc}$ .
void	add_six_address_element_Pijk (short i, short j, short k, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, \bar{H}_{kij}^{abc}, \bar{H}_{jki}^{abc},-\bar{H}_{jik}^{abc},-\bar{H}_{kji}^{abc},-\bar{H}_{ikj}^{abc}$ .
void	add_six_address_element_Pab_c (size_t ijk, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{cba}, -\bar{H}_{ijk}^{acb}$ .
void	add_six_address_element_Pij_Pab (short i, short j, short k, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{bac},-\bar{H}_{jik}^{abc}, \bar{H}_{jik}^{bac}$ .
void	add_six_address_element_Pjk_Pbc (short i, short j, short k, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \{ \bar{H}_{ijk}^{abc}, -\bar{H}_{ijk}^{acb},-\bar{H}_{ikj}^{abc}, \bar{H}_{ikj}^{acb}$ .
void	add_six_address_element_Pij_k_Pa_bc (short i, short j, short k, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \left\{ \begin{array}{ccc} \bar{H}_{ijk}^{abc}, & - \bar{H}_{ijk}^{bac}, & - \bar{H}_{ijk}^{cba} \\ - \bar{H}_{kji}^{abc}, & \bar{H}_{kji}^{bac}, & \bar{H}_{kji}^{cba} \\ - \bar{H}_{ikj}^{abc}, & \bar{H}_{ikj}^{bac}, & \bar{H}_{ikj}^{cba} \end{array} \right.$ .
void	add_six_address_element_Pi_jk_Pab_c (short i, short j, short k, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \left\{ \begin{array}{ccc} \bar{H}_{ijk}^{abc}, & - \bar{H}_{ijk}^{cba}, & - \bar{H}_{ijk}^{acb} \\ - \bar{H}_{jik}^{abc}, & \bar{H}_{jik}^{cba}, & \bar{H}_{jik}^{acb} \\ - \bar{H}_{kji}^{abc}, & \bar{H}_{kji}^{cba}, & \bar{H}_{kji}^{acb} \end{array} \right.$ .
void	add_six_address_element_Pi_jk_Pa_bc (short i, short j, short k, short a, short b, short c, double value)
	Given a value $Z_{ijk}^{abc}$ do $Z_{ijk}^{abc} \rightarrow \left\{ \begin{array}{ccc} \bar{H}_{ijk}^{abc}, & - \bar{H}_{ijk}^{bac}, & - \bar{H}_{ijk}^{cba} \\ - \bar{H}_{jik}^{abc}, & \bar{H}_{jik}^{bac}, & \bar{H}_{jik}^{cba} \\ - \bar{H}_{kji}^{abc}, & \bar{H}_{kji}^{bac}, & \bar{H}_{kji}^{cba} \end{array} \right.$ .
void	get_two_indices (short *&pq, int irrep, int i, int j)
void	get_two_indices_pitzer (short *&pq, int irrep, int i, int j)
void	get_four_indices (short *&pqrs, int irrep, int i, int j)
void	get_four_indices_pitzer (short *&pqrs, int irrep, int i, int j)
void	add_numerical_factor (double factor)
void	add_numerical_factor (double factor, int h)
void	zero_matrix ()
void	zero_matrix_block (int h)
void	zero_two_diagonal ()
void	zero_right_four_diagonal ()
void	zero_left_four_diagonal ()
void	zero_non_doubly_occupied ()
void	zero_non_external ()
void	element_by_element_product (double factor, CCMatrix B_Matrix, CCMatrix C_Matrix, int h)
void	element_by_element_division (double factor, CCMatrix B_Matrix, CCMatrix C_Matrix, int h)
void	element_by_element_addition (double factor, CCMatrix *B_Matrix, int h)
void	tensor_product (std::string &reindexing, double factor, CCMatrix B_Matrix, CCMatrix C_Matrix)
void	print ()
void	print_dpdmatrix (int n, FILE *out)
bool	is_allocated ()
bool	is_block_allocated (int h)
void	allocate_memory ()
void	allocate_block (int h)
void	free_memory ()
void	free_block (int h)
int	get_naccess ()
void	load ()
void	load_irrep (int h)
void	dump_to_disk ()
void	dump_to_disk (int first_irrep, int last_irrep)
void	dump_block_to_disk (int h)
void	write_block_to_disk (int h)
void	read_from_disk ()
void	read_from_disk (int first_irrep, int last_irrep)
void	read_block_from_disk (int h)
size_t	read_strip_from_disk (int h, int strip, double *buffer)
Static Public Member Functions
static double	dot_product (CCMatrix B_Matrix, CCMatrix C_Matrix, int h)
Static Public Attributes
static double	fraction_of_memory_for_buffer = 0.05
Static Protected Attributes
static int	nirreps = -1