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

Simple matrix class. Not symmetry blocked. More...

#include <matrix.h>

List of all members.

Public Member Functions
	SimpleMatrix ()
	Default constructor, zeros everything out.
	SimpleMatrix (std::string name)
	Constructor, zeros everything out, sets name_.
	SimpleMatrix (const SimpleMatrix &copy)
	Explicit copy reference constructor.
	SimpleMatrix (const SimpleMatrix *copy)
	Explicit copy pointer constructor.
	SimpleMatrix (shared_ptr< SimpleMatrix > copy)
	SimpleMatrix (int rows, int cols)
	Constructor, sets up the matrix.
	SimpleMatrix (std::string name, int rows, int cols)
	Constructor, sets name_, and sets up the matrix.
	SimpleMatrix (const Matrix &copy)
	Converts Matrix reference to SimpleMatrix.
	SimpleMatrix (const Matrix *copy)
	Converts Matrix pointer to SimpleMatrix.
	~SimpleMatrix ()
	Destructor, frees memory.
void	init (int rowspi, int colspi, std::string name="")
	Initializes a matrix.
SimpleMatrix *	clone () const
	Creates an exact copy of the matrix and returns it.
void	copy (SimpleMatrix *cp)
	Copies cp's data onto this.
void	copy (shared_ptr< SimpleMatrix > cp)
void	set (double val)
	Set every element of this to val.
void	set (const double *tri)
	Copies lower triangle tri to matrix_.
void	set (int m, int n, double val)
	Set a single element of matrix_.
void	set (SimpleVector *vec)
void	set (shared_ptr< SimpleVector > vec)
void	set (double **mat)
double	get (int m, int n)
	Sets the diagonal of matrix_ to vec.
double **	to_block_matrix () const
	Returns matrix_.
void	set_name (std::string name)
	Sets the name of the matrix.
void	print (FILE *out=outfile)
	Prints the matrix with print_mat.
void	eivprint (SimpleVector *values, FILE *out=outfile)
	Print the matrix with corresponding eigenvalues below each column.
void	eivprint (shared_ptr< SimpleVector > values, FILE *out=outfile)
int	rows () const
	The number of rows.
int	cols () const
	The number of columns.
void	set_to_identity ()
	Set matrix to identity.
void	zero ()
	Zero out the matrix.
void	zero_diagonal ()
	Zero out the diagonal.
double	trace () const
	Returns the trace of this.
SimpleMatrix *	transpose ()
	Create a new SimpleMatrix which is the transpose of this.
void	add (const SimpleMatrix *)
	Add a matrix to this.
void	add (shared_ptr< SimpleMatrix >)
void	subtract (const SimpleMatrix *)
	Subtracts a matrix from this.
void	subtract (shared_ptr< SimpleMatrix >)
void	accumulate_product (const SimpleMatrix *, const SimpleMatrix *)
	Multiples the two arguments and adds their result to this.
void	accumulate_product (shared_ptr< SimpleMatrix >, shared_ptr< SimpleMatrix >)
void	scale (double)
	Scales this matrix.
double	sum_of_squares ()
	Returns the sum of the squares of this.
void	add (int m, int n, double val)
	Add val to an element of this.
void	scale_row (int m, double a)
	Scale row m by a.
void	scale_column (int n, double a)
	Scale column n by a.
void	transform (SimpleMatrix *a, SimpleMatrix *transformer)
	Transform a by transformer save result to this.
void	transform (shared_ptr< SimpleMatrix > a, shared_ptr< SimpleMatrix > transformer)
void	transform (SimpleMatrix *transformer)
	Transform this by transformer.
void	transform (shared_ptr< SimpleMatrix > transformer)
void	back_transform (SimpleMatrix *a, SimpleMatrix *transformer)
	Back transform a by transformer save result to this.
void	back_transform (shared_ptr< SimpleMatrix > a, shared_ptr< SimpleMatrix > transformer)
void	back_transform (SimpleMatrix *transformer)
	Back transform this by transformer.
void	back_transform (shared_ptr< SimpleMatrix > transformer)
double	vector_dot (SimpleMatrix *rhs)
	Return the vector dot product of rhs by this.
double	vector_dot (shared_ptr< SimpleMatrix > rhs)
void	gemm (bool transa, bool transb, double alpha, const SimpleMatrix *a, const SimpleMatrix *b, double beta)
	General matrix multiply, saves result to this.
void	gemm (bool transa, bool transb, double alpha, shared_ptr< SimpleMatrix > a, shared_ptr< SimpleMatrix > b, double beta)
void	diagonalize (SimpleMatrix *eigvectors, SimpleVector *eigvalues)
	Diagonalize this, eigvector and eigvalues must be created by caller.
void	diagonalize (shared_ptr< SimpleMatrix > eigvectors, shared_ptr< SimpleVector > eigvalues)
void	save (psi::PSIO *psio, unsigned int fileno)
	Saves the block matrix to PSIO object with fileno and with the toc position of the name of the matrix.
void	save (psi::PSIO &psio, unsigned int fileno)
void	save (shared_ptr< psi::PSIO > psio, unsigned int fileno)
void	save (const char *filename, bool append=true, bool saveLowerTriangle=true)
	Saves the matrix in ASCII format to filename.
void	save (std::string filename, bool append=true, bool saveLowerTriangle=true)
	Saves the matrix in ASCII format to filename.
Protected Member Functions
void	alloc ()
	Allocates matrix_.
void	release ()
	Releases matrix_.
void	copy_from (double **)
	Copies data from the passed matrix to this matrix_.
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	rows_
	Number of rows and columns.
int	cols_
std::string	name_
	Nae of the matrix.
Friends
class	Matrix

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Detailed Description

Simple matrix class. Not symmetry blocked.

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

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