Simulate a larger square matrix and ignore accesses to given rows and columns. More...

#include <matrix.hpp>

Inheritance diagram for orbital_dropper_Matrix:

Collaboration diagram for orbital_dropper_Matrix:

Public Member Functions
	orbital_dropper_Matrix (Matrix &t, std::vector< int > orbitals_to_drop)

Public Member Functions inherited from Matrix
void	assert_size (row r, column c)
	assert that the Matrix has a minimum number of rows and columns, if not try to resize

void	assert_size (row r, column c) const
	assert that the Matrix has a minimum number of rows and columns, if not throw an exception

void	Insert (row r, column c, complex v)
	Insert an element at a given position (overwritten if already there)

void	Add (row r, column c, complex v)
	Add an element at a given position.

complex	Get (row r, column c) const
	Obtain an element at a given position.

row	nrows () const
	Number of rows.

size_t	num_of_rows () const

column	ncols () const
	Number of Columns.

size_t	num_of_cols () const

void	add_diagonal (complex e)
	Add a number to the entire diagonal of the Matrix.

void	insert_diagonal (complex e)
	Insert a number to the entire diagonal of the Matrix.

void	multiply_by_number (complex v)
	multiply whole Matrix by a complex number

void	print (std::ostream &) const
	Output matrix to the stream.

void	formatted_print (std::ostream &) const

bool	check_hermitian () const

bool	check_realsymmetric () const

Matrix &	operator+= (Matrix const &rhs)

Static Public Member Functions
static std::vector< int >	create_correspondence_list (std::vector< int > orbitals_to_drop, int n)
	Function describes the relation between real matrix elements and fake matrix elements (realplus to-be-dropped). More...

Detailed Description

Simulate a larger square matrix and ignore accesses to given rows and columns.

If the dimension of a linear space is decreased (e.g. atomic orbitals are dropped), the corresponding row and column of the matrix is deleted, e.g. if you delete orbital Nr. 10, the 10th row and 10th column are deleted. Because a non-square matrix doesn't make sense, the simulated matrix is square and has the size of the smaller axis.

This class takes a square matrix of size n1 to write to and a list L (must be sorted!) containing the orbital numbers to delete. It simulates a square matrix of the size n1+length(L), but all add() or get() commands to the rows or columns contained in L are ignored.

Member Function Documentation

◆ create_correspondence_list()

std::vector< int > orbital_dropper_Matrix::create_correspondence_list	(	std::vector< int >	orbitals_to_drop,
		int	n
	)

static

Function describes the relation between real matrix elements and fake matrix elements (realplus to-be-dropped).

correspondence_list[simulated_index] = real_index. real_index = -1 if the element shall be dropped.

correspondence_list[simulated_index] = real_index. real_index = -1 if the element shall be dropped. For each index in the bigger, simulated matrix, the correspondence list tells you the corresponding index in the smaller, real matrix and contains -1 if the index is dropped.

n: size of the real matrix orbitals_to_drop: indices of the bigger, fake matrix to drop (resulting in a matrix of size n)

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

src/utils/inc/matrix.hpp
src/utils/src/matrix.cpp

Public Member Functions

Static Public Member Functions

Detailed Description

Member Function Documentation

◆ create_correspondence_list()