psi::Matrix Class Reference
[libmints: Integral library]

Makes using matrices just a little earlier. More...

#include <matrix.h>

List of all members.

Public Member Functions
	Matrix ()
	Default constructor, zeros everything out.
	Matrix (std::string name)
	Constructor, zeros everything out, sets name_.
	Matrix (const Matrix &copy)
	Explicit copy reference constructor.
	Matrix (shared_ptr< Matrix > copy)
	Matrix (Matrix &copy)
	Matrix (const Matrix *copy)
	Explicit copy pointer constructor.
	Matrix (int nirreps, int *rowspi, int *colspi)
	Constructor, sets up the matrix.
	Matrix (std::string name, int nirreps, int *rowspi, int *colspi)
	Constructor, sets name_, and sets up the matrix.
	~Matrix ()
	Destructor, frees memory.
void	init (int nirreps, int *rowspi, int *colspi, std::string name="")
	Initializes a matrix.
Matrix *	clone () const
	Creates an exact copy of the matrix and returns it.
void	copy (Matrix *cp)
	Copies cp's data onto this.
void	copy (Matrix &cp)
void	copy (shared_ptr< Matrix > cp)
void	copy (const Matrix &cp)
void	copy (const Matrix *cp)
bool	load (psi::PSIO *psio, unsigned int fileno, char *tocentry, int nso)
	Load a matrix from a PSIO object from fileno with tocentry of size nso.
bool	load (shared_ptr< psi::PSIO > psio, unsigned int fileno, char *tocentry, int nso)
void	save (const char *filename, bool append=true, bool saveLowerTriangle=true, bool saveSubBlocks=false)
	Saves the matrix in ASCII format to filename.
void	save (std::string filename, bool append=true, bool saveLowerTriangle=true, bool saveSubBlocks=false)
void	save (psi::PSIO *psio, unsigned int fileno, bool saveSubBlocks=true)
	Saves the block matrix to PSIO object with fileno and with the toc position of the name of the matrix.
void	save (shared_ptr< psi::PSIO > psio, unsigned int fileno, bool saveSubBlocks=true)
void	set (double val)
	Set every element of matrix_ to val.
void	set (const double *tri)
	Copies lower triangle tri to matrix_, calls tri_to_sq.
void	set (const double **sq)
	Copies sq to matrix_.
void	set (SimpleMatrix *sq)
	Copies sq to matrix_.
void	set (shared_ptr< SimpleMatrix > sq)
void	set (int h, int m, int n, double val)
	Set a single element of matrix_.
void	set (Vector *vec)
	Set the diagonal of matrix_ to vec.
void	set (Vector &vec)
void	set (shared_ptr< Vector > vec)
double	get (int h, int m, int n)
	Returns a single element of matrix_.
double **	to_block_matrix () const
	Returns matrix_.
double *	to_lower_triangle () const
SimpleMatrix *	to_simple_matrix ()
	Converts this to a full non-symmetry-block matrix.
void	set_name (std::string name)
	Sets the name of the matrix, used in print(...) and save(...).
void	print (FILE *out=outfile, char *extra=NULL)
	Print the matrix using print_mat.
void	eivprint (Vector *values, FILE *out=outfile)
	Print the matrix with corresponding eigenvalues below each column.
void	eivprint (Vector &values, FILE *out=outfile)
	Print the matrix with corresponding eigenvalues below each column.
void	eivprint (shared_ptr< Vector > values, FILE *out=outfile)
	Print the matrix with corresponding eigenvalues below each column.
int *	rowspi () const
	Returns the rows per irrep array.
int *	colspi () const
	Returns the columns per irrep array.
int	nirreps () const
	Returns the number of irreps.
void	set_to_identity ()
	Set this to identity.
void	zero ()
	Zeros this out.
void	zero_diagonal ()
	Zeros the diagonal.
double	trace ()
	Returns the trace of this.
Matrix *	transpose ()
	Creates a new matrix which is the transpose of this.
void	add (const Matrix *)
	Adds a matrix to this.
void	add (const Matrix &)
	Adds a matrix to this.
void	add (shared_ptr< Matrix >)
	Adds a matrix to this.
void	subtract (const Matrix *)
	Subtracts a matrix from this.
void	subtract (shared_ptr< Matrix >)
	Subtracts a matrix from this.
void	accumulate_product (const Matrix *, const Matrix *)
	Multiplies the two arguments and adds their result to this.
void	accumulate_product (shared_ptr< Matrix >, shared_ptr< Matrix >)
void	scale (double)
	Scales this matrix.
double	sum_of_squares ()
	Returns the sum of the squares of this.
void	add (int h, int m, int n, double val)
	Add val to an element of this.
void	scale_row (int h, int m, double a)
	Scale row m of irrep h by a.
void	scale_column (int h, int n, double a)
	Scale column n of irrep h by a.
void	transform (Matrix *a, Matrix *transformer)
	Transform a by transformer save result to this.
void	transform (shared_ptr< Matrix > a, shared_ptr< Matrix > transformer)
void	transform (Matrix *transformer)
	Transform this by transformer.
void	transform (shared_ptr< Matrix > transformer)
void	back_transform (Matrix *a, Matrix *transformer)
	Back transform a by transformer save result to this.
void	back_transform (shared_ptr< Matrix > a, shared_ptr< Matrix > transformer)
void	back_transform (Matrix *transformer)
	Back transform this by transformer.
void	back_transform (shared_ptr< Matrix > transformer)
double	vector_dot (Matrix *rhs)
	Returns the vector dot product of this by rhs.
double	vector_dot (shared_ptr< Matrix > rhs)
void	gemm (bool transa, bool transb, double alpha, const Matrix *a, const Matrix *b, double beta)
	General matrix multiply, saves result to this.
void	gemm (bool transa, bool transb, double alpha, shared_ptr< Matrix > a, shared_ptr< Matrix > b, double beta)
void	gemm (bool transa, bool transb, double alpha, shared_ptr< Matrix > a, Matrix &b, double beta)
void	gemm (bool transa, bool transb, double alpha, Matrix &a, shared_ptr< Matrix > b, double beta)
void	diagonalize (Matrix *eigvectors, Vector *eigvalues)
	Diagonalize this places eigvectors and eigvalues must be created by caller.
void	diagonalize (shared_ptr< Matrix > eigvectors, shared_ptr< Vector > eigvalues)
void	transform (Matrix &a, Matrix &transformer)
	Transform a by transformer save result to this.
void	transform (Matrix &transformer)
	Transform this by transformer.
void	back_transform (Matrix &a, Matrix &transformer)
	Back transform a by transformer save result to this.
void	back_transform (Matrix &transformer)
	Back transform this by transformer.
double	vector_dot (Matrix &rhs)
	Returns the vector dot product of this by rhs.
void	gemm (bool transa, bool transb, double alpha, const Matrix &a, const Matrix &b, double beta)
	General matrix multiply, saves result to this.
void	diagonalize (Matrix &eigvectors, Vector &eigvalues)
	Diagonalize this places eigvectors and eigvalues must be created by caller.
Protected Member Functions
void	alloc ()
	Allocates matrix_.
void	release ()
	Release matrix_.
void	copy_from (double ***)
	Copies data from the passed matrix to this matrix_.
void	print_mat (double **a, int m, int n, FILE *out)
Static Protected Member Functions
static double **	matrix (int nrow, int ncol)
	allocate a block matrix -- analogous to libciomr's block_matrix
static void	free (double **Block)
	free a (block) matrix -- analogous to libciomr's free_block
Protected Attributes
double ***	matrix_
	Matrix data.
int	nirreps_
	Number of irreps.
int *	rowspi_
	Rows per irrep array.
int *	colspi_
	Columns per irrep array.
std::string	name_
	Name of the matrix.

---

Detailed Description

Makes using matrices just a little earlier.

Using a matrix factory makes creating these a breeze.

---

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

• lib/libmints/matrix.h
• lib/libmints/matrix.cc
• bin/psirb/matrix.cc