#include <SPM.h>

Inheritance diagram for doci2DM::SPM:

Collaboration diagram for doci2DM::SPM:

Public Member Functions
	SPM (int L, int N)

	SPM (const TPM &)

	SPM (const SPM &)=default

	SPM (SPM &&)=default

virtual	~SPM ()=default

SPM &	operator= (const SPM &)=default

SPM &	operator= (SPM &&)=default

double	GetElement (int, int) const

int	gN () const

int	gL () const

int	gn () const

void	bar (double, const TPM &)

void	bar2 (double, const TPM &)

void	bar3 (double, const TPM &)

void	bar (double, const PHM &)

void	PrintSorted () const

std::vector< double >	Particlesperirrep (const simanneal::OptIndex &index, bool print=true) const

void	setDim (int, int, int)

BlockStructure &	operator+= (const BlockStructure< BlockType > &)

BlockStructure &	operator-= (const BlockStructure< BlockType > &)

BlockStructure &	daxpy (double alpha, const BlockStructure< BlockType > &)

BlockStructure &	operator*= (double)

BlockStructure &	operator/= (double)

BlockType &	operator[] (int block)

const BlockType &	operator[] (int block) const

double &	operator() (int block, int i, int j)

double	operator() (int block, int i, int j) const

double &	operator() (int block, int index)

double	operator() (int block, int index) const

template<>
double &	operator() (int block, int i, int j)

template<>
double	operator() (int block, int i, int j) const

template<>
double &	operator() (int block, int index)

template<>
double	operator() (int block, int index) const

int	gnr () const

int	gdim (int) const

int	gdeg (int) const

double	trace () const

double	ddot (const BlockStructure< BlockType > &) const

void	dscal (double alpha)

double	min () const

double	max () const

void	fill_Random ()

void	fill_Random (int)

virtual void	invert ()

virtual void	sqrt (int)

virtual void	L_map (const BlockStructure< BlockType > &, const BlockStructure< BlockType > &)

virtual BlockStructure< BlockType > &	mprod (const BlockStructure< BlockType > &, const BlockStructure< BlockType > &)

void	symmetrize ()

void	sort ()

template<>
void	sort ()

virtual void	sep_pm (BlockStructure< BlockType > &, BlockStructure< BlockType > &)

Private Attributes
int	N
	number of particles More...

int	L
	the size of the sp DOCI space (there are 2*L sp states) More...

Friends
std::ostream &	operator<< (std::ostream &output, SPM &spm)

Detailed Description

Definition at line 39 of file SPM.h.

Constructor & Destructor Documentation

SPM::SPM	(	int	L,
		int	N
	)

Create SPM matrix (vector)

Parameters

L	the number of orbitals (spinorbitals/2)
N	the number of particles

Definition at line 38 of file SPM.cpp.

Here is the call graph for this function:

SPM::SPM ( const TPM & tpm )

Construct the 1DM from the 2DM in the most general way

Parameters

tpm	the 2DM to use

Definition at line 51 of file SPM.cpp.

Here is the call graph for this function:

doci2DM::SPM::SPM ( const SPM & )

default

doci2DM::SPM::SPM ( SPM && )

default

virtual doci2DM::SPM::~SPM ( )

virtualdefault

Member Function Documentation

void SPM::bar	(	double	scal,
		const TPM &	tpm
	)

contruct the 1DM from the block in the 2DM

Parameters

scal	the scaling factor
tpm	the 2DM to use

Definition at line 97 of file SPM.cpp.

void SPM::bar	(	double	scal,
		const PHM &	phm
	)

Definition at line 157 of file SPM.cpp.

void SPM::bar2	(	double	scal,
		const TPM &	tpm
	)

Construct the 1DM using the vector part of the 2DM

Parameters

scal	the scaling factor
tpm	the 2DM to use

Definition at line 112 of file SPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void SPM::bar3	(	double	scal,
		const TPM &	tpm
	)

Calculate the 1DM in the most general way for DOCI. This must be used in the real Q image

Parameters

scal	the scaling factor
tpm	the 2DM to use

Definition at line 131 of file SPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

template<class BlockType >

BlockStructure< BlockType > & BlockStructure::daxpy	(	double	alpha,
		const BlockStructure< BlockType > &	blockmat_pl
	)

inherited

add the matrix matrix_pl times the constant alpha to this

Parameters

alpha	the constant to multiply the matrix_pl with
blockmat_pl	the BlockStructure to be multiplied by alpha and added to this

Definition at line 172 of file BlockStructure.cpp.

template<class BlockType >

double BlockStructure::ddot ( const BlockStructure< BlockType > & blocks_in ) const

inherited

Returns: inproduct of (*this) blocks with blocks_in, defined as Tr (A B)

Parameters

blocks_in input matrix

Definition at line 293 of file BlockStructure.cpp.

template<class BlockType >

void BlockStructure::dscal ( double alpha )

inherited

Scale the blocks (*this) with parameter alpha

Parameters

alpha scalefactor

Definition at line 320 of file BlockStructure.cpp.

template<class BlockType >

void BlockStructure::fill_Random ( )

inherited

Fill the matrix with random numbers.

Definition at line 331 of file BlockStructure.cpp.

template<class BlockType >

void BlockStructure::fill_Random ( int seed )

inherited

Fill the matrix with random numbers.

Parameters

seed	the seed to use

Definition at line 342 of file BlockStructure.cpp.

template<class BlockType >

int BlockStructure::gdeg ( int i ) const

inherited

Returns: the degeneracy of the block with index i

Definition at line 268 of file BlockStructure.cpp.

Here is the caller graph for this function:

template<class BlockType >

int BlockStructure::gdim ( int i ) const

inherited

Returns: the dimension of the Matrix on the block with index i

Definition at line 259 of file BlockStructure.cpp.

Here is the caller graph for this function:

double SPM::GetElement	(	int	a,
		int	b
	)		const

Get element a,b from the SPM This does not override the operator()(int,int) from BlockVector

Parameters

a	the first sp index
b	the second sp index

Returns: the requested element

Definition at line 84 of file SPM.cpp.

int SPM::gL ( ) const

Definition at line 66 of file SPM.cpp.

Here is the caller graph for this function:

int SPM::gN ( ) const

Definition at line 61 of file SPM.cpp.

int SPM::gn ( ) const

Definition at line 71 of file SPM.cpp.

template<class BlockType >

int BlockStructure::gnr ( ) const

inherited

Returns: the blocks.size() of blocks

Definition at line 250 of file BlockStructure.cpp.

Here is the caller graph for this function:

template<class BlockType >

void BlockStructure::invert ( )

virtualinherited

Invert positive semidefinite symmetric blocks which is stored in (*this), original matrix (*this) is destroyed

Reimplemented in doci2DM::PHM.

Definition at line 308 of file BlockStructure.cpp.

template<class BlockType >

void BlockStructure::L_map	(	const BlockStructure< BlockType > &	map,
		const BlockStructure< BlockType > &	object
	)

virtualinherited

Multiply symmetric blocks object left en right with symmetric blocks map to form another symmetric blocks and put it in (*this): this = map*object*map

Parameters

map	BlockStructure that will be multiplied to the left en to the right of matrix object
object	central BlockStructure

Definition at line 367 of file BlockStructure.cpp.

template<class BlockType>

double doci2DM::BlockStructure< BlockType >::max ( ) const

inherited

template<class BlockType>

double doci2DM::BlockStructure< BlockType >::min ( ) const

inherited

template<class BlockType >

BlockStructure< BlockType > & BlockStructure::mprod	(	const BlockStructure< BlockType > &	A,
		const BlockStructure< BlockType > &	B
	)

virtualinherited

BlockStructure product of two general blockmatrices A en B, put result in this

Parameters

A	left matrix
B	right matrix

Definition at line 380 of file BlockStructure.cpp.

template<class BlockType>

double& doci2DM::BlockStructure< BlockType >::operator()	(	int	block,
		int	i,
		int	j
	)

inherited

template<class BlockType>

double doci2DM::BlockStructure< BlockType >::operator()	(	int	block,
		int	i,
		int	j
	)		const

inherited

template<class BlockType>

double& doci2DM::BlockStructure< BlockType >::operator()	(	int	block,
		int	index
	)

inherited

template<class BlockType>

double doci2DM::BlockStructure< BlockType >::operator()	(	int	block,
		int	index
	)		const

inherited

template<>

double & doci2DM::BlockStructure< Matrix >::operator()	(	int	block,
		int	i,
		int	j
	)

inherited

write access to your blocks, change the number in block "block", on row i and column j

Parameters

block	The index of the block you want to access
i	row number
j	column number

Returns: the entry on place block,i,j

Definition at line 214 of file BlockStructure.cpp.

template<>

double doci2DM::BlockStructure< Matrix >::operator()	(	int	block,
		int	i,
		int	j
	)		const

inherited

read access to your blocks, read the number in block "block" on row i and column j

Parameters

block	The index of the block you want to access
i	row number
j	column number

Returns: the entry on place block,i,j

Definition at line 227 of file BlockStructure.cpp.

template<>

double & doci2DM::BlockStructure< Vector >::operator()	(	int	block,
		int	index
	)

inherited

Definition at line 233 of file BlockStructure.cpp.

template<>

double doci2DM::BlockStructure< Vector >::operator()	(	int	block,
		int	index
	)		const

inherited

Definition at line 239 of file BlockStructure.cpp.

template<class BlockType >

BlockStructure< BlockType > & BlockStructure::operator*= ( double c )

inherited

Definition at line 196 of file BlockStructure.cpp.

template<class BlockType >

BlockStructure< BlockType > & BlockStructure::operator+= ( const BlockStructure< BlockType > & blockmat_pl )

inherited

overload the += operator for matrices

Parameters

blockmat_pl The matrix you want to add to this

Definition at line 143 of file BlockStructure.cpp.

template<class BlockType >

BlockStructure< BlockType > & BlockStructure::operator-= ( const BlockStructure< BlockType > & blockmat_pl )

inherited

overload the -= operator for matrices

Parameters

blockmat_pl The matrix you want to deduct from this

Definition at line 157 of file BlockStructure.cpp.

template<class BlockType >

BlockStructure< BlockType > & BlockStructure::operator/= ( double c )

inherited

/= operator overloaded: divide by a constant

Parameters

c	the number to divide your matrix through

Definition at line 186 of file BlockStructure.cpp.

SPM& doci2DM::SPM::operator= ( const SPM & )

default

SPM& doci2DM::SPM::operator= ( SPM && )

default

template<class BlockType >

BlockType & BlockStructure::operator[] ( int block )

inherited

[] overloaded, will return a reference to the block block in the blocks.

Parameters

block index of the block to be returned

Returns: A reference to the Matrix object located on blocks[block].

Definition at line 91 of file BlockStructure.cpp.

template<class BlockType >

const BlockType & BlockStructure::operator[] ( int block ) const

inherited

[] overloaded, const version, will return a const reference to the block block in the blocks.

Parameters

block index of the block to be returned

Returns: A reference to the Matrix object located on blocks[block].

Definition at line 102 of file BlockStructure.cpp.

std::vector< double > SPM::Particlesperirrep	(	const simanneal::OptIndex &	index,
		bool	print = `true`
	)		const

Print the occupation numbers sorted and summed per irrep

Parameters

index	the OptIndex for the current Hamiltonian
print	print the output?

Definition at line 196 of file SPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void SPM::PrintSorted ( ) const

Print the occupation numbers sorted

Definition at line 173 of file SPM.cpp.

Here is the caller graph for this function:

template<class BlockType >

void BlockStructure::sep_pm	(	BlockStructure< BlockType > &	pos,
		BlockStructure< BlockType > &	neg
	)

virtualinherited

Definition at line 410 of file BlockStructure.cpp.

template<class BlockType >

void BlockStructure::setDim	(	int	block,
		int	dim,
		int	degeneracy
	)

inherited

function that allocates the memory of the blocks block with dimension dim sets and the degeneracy of the matrix

Parameters

block	the index of the block that will be allocated
dim	the dimension of the particular block to be allocated
degeneracy	the degeneracy of block "block"

Definition at line 76 of file BlockStructure.cpp.

Here is the caller graph for this function:

template<class BlockType>

void doci2DM::BlockStructure< BlockType >::sort ( )

inherited

template<>

void doci2DM::BlockStructure< Vector >::sort ( )

inherited

Definition at line 402 of file BlockStructure.cpp.

template<class BlockType >

void BlockStructure::sqrt ( int option )

virtualinherited

Take the square root out of the positive semidefinite blocks, destroys original blocks, square root will be put in (*this)

Parameters

option = 1, positive square root, = -1, negative square root.

Reimplemented in doci2DM::PHM.

Definition at line 353 of file BlockStructure.cpp.

template<class BlockType >

void BlockStructure::symmetrize ( )

inherited

Copy upper triangle into lower triangle.

Definition at line 393 of file BlockStructure.cpp.

template<class BlockType >

double BlockStructure::trace ( ) const

inherited

Returns: the trace of the matrix, each block matrix is weighed with its degeneracy.

Definition at line 277 of file BlockStructure.cpp.

Here is the caller graph for this function:

Friends And Related Function Documentation

std::ostream& operator<<	(	std::ostream &	output,
		SPM &	spm
	)

friend

Definition at line 146 of file SPM.cpp.

Member Data Documentation

int doci2DM::SPM::L

private

the size of the sp DOCI space (there are 2*L sp states)

Definition at line 92 of file SPM.h.

int doci2DM::SPM::N

private

number of particles

Definition at line 89 of file SPM.h.

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

include/SPM.h
SPM.cpp

Public Member Functions

Private Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Friends And Related Function Documentation

Member Data Documentation