doci2DM::TPM Class Reference

#include <TPM.h>

Inheritance diagram for doci2DM::TPM:

Collaboration diagram for doci2DM::TPM:

Public Member Functions
	TPM (int L, int N)
	TPM (const TPM &)=default
	TPM (TPM &&)=default
virtual	~TPM ()=default
TPM &	operator= (const TPM &)=default
TPM &	operator= (TPM &&)=default
double	operator() (int a, int b, int c, int d) const
int	gN () const
int	gL () const
int	gn () const
void	HF_molecule (std::string filename)
void	ham (std::function< double(int, int)> &T, std::function< double(int, int, int, int)> &V)
void	WriteToFile (hid_t &group_id) const
void	WriteToFile (std::string filename) const
void	ReadFromFile (std::string filename)
void	ReadFromFile (hid_t &group_id)
double	S_2 () const
void	unit ()
void	init (const Lineq &)
void	Proj_Tr ()
void	collaps (const SUP &, const Lineq &)
void	constr_grad (double t, const SUP &, const TPM &, const Lineq &)
void	Q (const TPM &)
void	Q (double a, double b, double c, const TPM &, bool=false)
int	solve (double t, const SUP &, TPM &, const Lineq &)
void	H (double t, const TPM &, const SUP &, const Lineq &)
double	line_search (double t, SUP &, const TPM &) const
double	line_search (double t, const TPM &, const TPM &) const
void	ReadFromFileFull (std::string filename)
void	Proj_E (const Lineq &, int option=0)
std::vector< TPM >	DOCI_constrains () const
std::vector< TPM >	singlet_constrains () const
void	S (const TPM &)
int	InverseS (TPM &, const Lineq &)
double	getDiag (int, int) const
void	G (const PHM &)
void	pairing (double)
void	rotate_doci (int, int, double)
double	calc_rotate_doci (const TPM &, int, int, double) const
double	calc_rotate_slow_doci (const TPM &, int, int, double) const
std::pair< double, bool >	find_min_angle_doci (const TPM &, int, int, double=0) const
double	calc_rotate (int k, int l, double theta, std::function< double(int, int)> &T, std::function< double(int, int, int, int)> &V) const
double	calc_rotate_slow (int k, int l, double theta, std::function< double(int, int)> &T, std::function< double(int, int, int, int)> &V) const
std::pair< double, bool >	find_min_angle (int k, int l, double start_angle, std::function< double(int, int)> &T, std::function< double(int, int, int, int)> &V) const
void	rotate (int, int, double, std::function< double(int, int)> &, std::function< double(int, int, int, int)> &)
void	WriteFullToFile (std::string filename) const
void	WriteFullToFile (hid_t &group) const
void	setMatrixDim (int, int, int)
void	setVectorDim (int, int, int)
Container &	operator+= (const Container &)
Container &	operator-= (const Container &)
Container &	daxpy (double alpha, const Container &)
Container &	operator*= (double)
Container &	operator/= (double)
Container &	mprod (const Container &, const Container &)
double &	operator() (int block, int i, int j)
double	operator() (int block, int i, int j) const
double &	operator() (int block, int i)
double	operator() (int block, int i) const
Matrix &	getMatrix (int)
const Matrix &	getMatrix (int) const
Vector &	getVector (int)
const Vector &	getVector (int) const
BlockMatrix &	getMatrices ()
const BlockMatrix &	getMatrices () const
BlockVector &	getVectors ()
const BlockVector &	getVectors () const
int	gnr () const
int	gnMatrix () const
int	gnVector () const
int	gdimMatrix (int) const
int	gdimVector (int) const
int	gdegMatrix (int) const
int	gdegVector (int) const
double	trace () const
double	ddot (const Container &) const
void	invert ()
void	dscal (double)
void	fill_Random ()
void	fill_Random (int)
void	sqrt (int)
void	L_map (const Container &, const Container &)
void	symmetrize ()
void	sep_pm (Container &, Container &)

Static Public Member Functions
static TPM	CreateFromFile (std::string filename)

Private Member Functions
void	constr_lists (int L)

Private Attributes
int	N
	number of particles More...
int	L
	the size of the sp DOCI space (there are 2*L sp states) More...
int	n
	dimension of the full TPM More...

Static Private Attributes
static std::unique_ptr< helpers::tmatrix< unsigned int > >	s2t = nullptr
	table translating single particles indices to two particle indices More...
static std::unique_ptr< helpers::tmatrix< unsigned int > >	t2s = nullptr
	table translating two particles indices to single particle indices More...

Friends
std::ostream &	operator<< (std::ostream &output, doci2DM::TPM &tpm)

Detailed Description

Definition at line 43 of file TPM.h.

Constructor & Destructor Documentation

TPM::TPM	(	int	L,
		int	N
	)

Create a object in the Two Particle space

Parameters

L	the number of levels (the sp space has size of 2*L)
N	the number of particles

Definition at line 46 of file TPM.cpp.

Here is the call graph for this function:

doci2DM::TPM::TPM ( const TPM &  )

default

doci2DM::TPM::TPM ( TPM &&  )

default

virtual doci2DM::TPM::~TPM ( )

virtualdefault

Member Function Documentation

double TPM::calc_rotate	(	int	k,
		int	l,
		double	theta,
		std::function< double(int, int)> &	T,
		std::function< double(int, int, int, int)> &	V
	)		const

Calculate the energy change when you rotate orbital k and l over an angle of theta with the rotation in the full space of the orbitals.

Parameters

k	the first orbital
l	the second orbital
theta	the angle to rotate over
T	function that returns the one-particle matrix elements
V	function that returns the two-particle matrix elements

Returns

the new energy

Definition at line 1431 of file TPM.cpp.

double TPM::calc_rotate_doci	(	const TPM &	ham,
		int	k,
		int	l,
		double	theta
	)		const

Calculate the energy change when you rotate orbital k and l over an angle of theta in the DOCI space.

Parameters

ham	the hamiltonian to use
k	the first orbital
l	the second orbital
theta	the angle to rotate over

Returns

the new energy

Definition at line 1223 of file TPM.cpp.

Here is the call graph for this function:

double TPM::calc_rotate_slow	(	int	k,
		int	l,
		double	theta,
		std::function< double(int, int)> &	T,
		std::function< double(int, int, int, int)> &	V
	)		const

The slow version of TPM::calc_rotate()

Parameters

k	the first orbital
l	the second orbital
theta	the angle to rotate over
T	function that returns the one-particle matrix elements
V	function that returns the two-particle matrix elements

Returns

the new energy

Definition at line 1383 of file TPM.cpp.

Here is the call graph for this function:

double TPM::calc_rotate_slow_doci	(	const TPM &	ham,
		int	k,
		int	l,
		double	theta
	)		const

The slow version of TPM::calc_rotate_doci()

Parameters

ham	the hamiltonian to use
k	the first orbital
l	the second orbital
theta	the angle to rotate over

Returns

the new energy

Definition at line 1265 of file TPM.cpp.

Here is the call graph for this function:

void TPM::collaps	(	const SUP &	S,
		const Lineq &	lineq
	)

Collaps the full SUP to the TPM space: *this = S.I + Q(S.Q) + G^Down(S.G) + ... stores the result in *this

Parameters

S	The SUP to collaps
lineq	the linear inequalities to use

Definition at line 568 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void TPM::constr_grad	(	double	t,
		const SUP &	S,
		const TPM &	ham,
		const Lineq &	lineq
	)

Construct the -gradient, store in *this

Parameters

t	the barrier height
S	the SUP to use
ham	the hamiltonian
lineq	the linear inequalities to use

Definition at line 595 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void TPM::constr_lists ( int  L )

private

Definition at line 61 of file TPM.cpp.

Here is the caller graph for this function:

TPM TPM::CreateFromFile ( std::string  filename )

static

Create a TPM object from a file. You don't need to know L or N for this. You cannot read a file with different dimensions and the already created TPM's.

Parameters

filename

the file to use

Returns

a new TPM object with the contents of filename

Definition at line 1825 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

Container & Container::daxpy ( double  alpha, const Container &  orig  )

inherited

Definition at line 116 of file Container.cpp.

Here is the caller graph for this function:

double Container::ddot ( const Container &  A ) const

inherited

Definition at line 255 of file Container.cpp.

Here is the caller graph for this function:

std::vector< TPM > TPM::DOCI_constrains

(

)

const

Created a vector with all necessary DOCI consistency constrains.

Returns

a vector of all constrains

Definition at line 872 of file TPM.cpp.

Here is the caller graph for this function:

void Container::dscal ( double  a )

inherited

Definition at line 266 of file Container.cpp.

Here is the caller graph for this function:

void Container::fill_Random ( )

inherited

Definition at line 272 of file Container.cpp.

void Container::fill_Random ( int  seed )

inherited

Definition at line 278 of file Container.cpp.

std::pair< double, bool > TPM::find_min_angle	(	int	k,
		int	l,
		double	start_angle,
		std::function< double(int, int)> &	T,
		std::function< double(int, int, int, int)> &	V
	)		const

Find the minimum with Newton-Raphson for the angle of a jacobi rotation between orbitals k and l in the DOCI space.

Parameters

k	the first orbital
l	the second orbital
start_angle	the starting point for the Newton-Raphson (defaults to zero)
T	function that returns the one-particle matrix elements
V	function that returns the two-particle matrix elements

Returns

pair of the angle with the lowest energy and boolean, true => minimum, false => maximum

Definition at line 1577 of file TPM.cpp.

Here is the caller graph for this function:

std::pair< double, bool > TPM::find_min_angle_doci	(	const TPM &	ham,
		int	k,
		int	l,
		double	start_angle = 0
	)		const

Find the minimum with Newton-Raphson for the angle of a jacobi rotation between orbitals k and l in the DOCI space.

Parameters

ham	the hamiltonian to use
k	the first orbital
l	the second orbital
start_angle	the starting point for the Newton-Raphson (defaults to zero)

Returns

pair of the angle with the lowest energy and boolean, true => minimum, false => maximum

Definition at line 1317 of file TPM.cpp.

Here is the call graph for this function:

void TPM::G

(

const PHM &

phm

)

The down image of the DOCI-G image. Fills the current object with the G down image of phm

Parameters

phm	the G matrix to use

Definition at line 1030 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

int Container::gdegMatrix ( int  i ) const

inherited

Definition at line 240 of file Container.cpp.

Here is the caller graph for this function:

int Container::gdegVector ( int  i ) const

inherited

Definition at line 245 of file Container.cpp.

Here is the caller graph for this function:

int Container::gdimMatrix ( int  i ) const

inherited

Definition at line 230 of file Container.cpp.

Here is the caller graph for this function:

int Container::gdimVector ( int  i ) const

inherited

Definition at line 235 of file Container.cpp.

Here is the caller graph for this function:

double TPM::getDiag	(	int	a,
		int	b
	)		const

Get an element from the diag vector part. Warning: no check on a!=b.

Parameters

a	first sp index
b	second sp index

Returns

the element a b ; a b

Definition at line 905 of file TPM.cpp.

Here is the caller graph for this function:

BlockMatrix & Container::getMatrices ( )

inherited

Definition at line 195 of file Container.cpp.

const BlockMatrix & Container::getMatrices ( ) const

inherited

Definition at line 200 of file Container.cpp.

Matrix & Container::getMatrix ( int  i )

inherited

Definition at line 174 of file Container.cpp.

Here is the caller graph for this function:

const Matrix & Container::getMatrix ( int  i ) const

inherited

Definition at line 179 of file Container.cpp.

Vector & Container::getVector ( int  i )

inherited

Definition at line 184 of file Container.cpp.

Here is the caller graph for this function:

const Vector & Container::getVector ( int  i ) const

inherited

Definition at line 189 of file Container.cpp.

BlockVector & Container::getVectors ( )

inherited

Definition at line 205 of file Container.cpp.

const BlockVector & Container::getVectors ( ) const

inherited

Definition at line 210 of file Container.cpp.

int TPM::gL

(

)

const

Definition at line 115 of file TPM.cpp.

Here is the caller graph for this function:

int TPM::gN

(

)

const

Definition at line 110 of file TPM.cpp.

Here is the caller graph for this function:

int TPM::gn

(

)

const

Definition at line 120 of file TPM.cpp.

int Container::gnMatrix ( ) const

inherited

Definition at line 220 of file Container.cpp.

Here is the caller graph for this function:

int Container::gnr ( ) const

inherited

Definition at line 215 of file Container.cpp.

int Container::gnVector ( ) const

inherited

Definition at line 225 of file Container.cpp.

Here is the caller graph for this function:

void TPM::H	(	double	t,
		const TPM &	delta,
		const SUP &	S,
		const Lineq &	lineq
	)

Calculate the hessian

Parameters

t	barrier height
delta	the current delta in the TPM space
S	the full filled SUP object
lineq	the linear inequalities to use

Definition at line 725 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void TPM::ham	(	std::function< double(int, int)> &	T,
		std::function< double(int, int, int, int)> &	V
	)

Build the reduced hamiltonian using 2 function objects: one for the one particles integrals, one for the two particle integrals. The functions should accept the spatial orbitals as argument.

Parameters

T	a function that accepts 2 orbitals a and b and returns the <a|T|b> matrix element
V	a function that accepts 4 orbitals a, b, c and d and returns the <ab|V|cd> matrix element

Definition at line 183 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void TPM::HF_molecule

(

std::string

filename

)

Definition at line 243 of file TPM.cpp.

Here is the call graph for this function:

void TPM::init

(

const Lineq &

lineq

)

Construct a TPM that is OK with the constrains

Parameters

lineq

the constrains used in the optimalization

Definition at line 538 of file TPM.cpp.

Here is the call graph for this function:

int TPM::InverseS	(	TPM &	b,
		const Lineq &	lineq
	)

Calculate the inverse Overlap matrix S^-1 a = b by solving S b = a with conjugate gradient. Store the result in *this.

Parameters

b	the input matrix
lineq	the constrains to use

Returns

the number of iterations

Definition at line 981 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void Container::invert ( )

inherited

Definition at line 260 of file Container.cpp.

void Container::L_map ( const Container &  A, const Container &  B  )

inherited

Definition at line 291 of file Container.cpp.

Here is the caller graph for this function:

double TPM::line_search	(	double	t,
		SUP &	S,
		const TPM &	ham
	)		const

Definition at line 767 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

double TPM::line_search	(	double	t,
		const TPM &	rdm,
		const TPM &	ham
	)		const

line search for interpolation

Parameters

t	barriere hight
rdm	current rdm
ham	the hamiltonian

Returns

the step size

Definition at line 1073 of file TPM.cpp.

Here is the call graph for this function:

Container & Container::mprod ( const Container &  A, const Container &  B  )

inherited

General matrix matrix product of A and B. Stores result in *this.

Parameters

A	matrix A
B	matrix B

Returns

A*B (in *this)

Definition at line 146 of file Container.cpp.

double TPM::operator()	(	int	a,
		int	b,
		int	c,
		int	d
	)		const

General access operator to the rdm. Returns 0 if the sp indices are not in DOCI space

Parameters

a	first sp index
b	second sp index
c	thirth sp index
d	fourth sp index

Returns

the value of the rdm with sp index a,b|c,d

Definition at line 134 of file TPM.cpp.

Here is the call graph for this function:

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

inherited

Definition at line 154 of file Container.cpp.

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

inherited

Definition at line 159 of file Container.cpp.

double & Container::operator() ( int  block, int  i  )

inherited

Definition at line 164 of file Container.cpp.

double Container::operator() ( int  block, int  i  ) const

inherited

Definition at line 169 of file Container.cpp.

Container & Container::operator*= ( double  a )

inherited

Definition at line 124 of file Container.cpp.

Container & Container::operator+= ( const Container &  orig )

inherited

Definition at line 99 of file Container.cpp.

Container & Container::operator-= ( const Container &  orig )

inherited

Definition at line 108 of file Container.cpp.

Container & Container::operator/= ( double  a )

inherited

Definition at line 132 of file Container.cpp.

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

default

TPM& doci2DM::TPM::operator= ( TPM &&  )

default

void TPM::pairing

(

double

g

)

Build pairing hamiltonian

Parameters

g	the pairing strength

Definition at line 1087 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void TPM::Proj_E	(	const Lineq &	lineq,
		int	option = 0
	)

Definition at line 852 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void TPM::Proj_Tr

(

)

Definition at line 546 of file TPM.cpp.

Here is the call graph for this function:

void TPM::Q

(

const TPM &

tpm

)

The Q image: stores the result in *this

Parameters

tpm	The input matrix

Definition at line 610 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void TPM::Q	(	double	a,
		double	b,
		double	c,
		const TPM &	tpm,
		bool	inverse = false
	)

Definition at line 635 of file TPM.cpp.

Here is the call graph for this function:

void TPM::ReadFromFile

(

std::string

filename

)

Read a TPM from a HDF5 file. The TPM object must have the correct dimension. It will fill the object on which this method is called.

Parameters

filename

the file to read

Definition at line 442 of file TPM.cpp.

Here is the caller graph for this function:

void TPM::ReadFromFile

(

hid_t &

group_id

)

Read a TPM from a HDF5 group. The TPM object must have the correct dimension. It will fill the object on which this method is called.

Parameters

group_id

reference to the HDF5 group to use

Definition at line 468 of file TPM.cpp.

Here is the call graph for this function:

void TPM::ReadFromFileFull

(

std::string

filename

)

Reads a rdm from a HDF5 file stored as a full RDM: no split up between a LxL block and a vector. This method will read the full rdm and only keep the LxL block and the vector

Parameters

filename

the file to read

Definition at line 817 of file TPM.cpp.

Here is the call graph for this function:

void TPM::rotate	(	int	k,
		int	l,
		double	angle,
		std::function< double(int, int)> &	T,
		std::function< double(int, int, int, int)> &	V
	)

Rotate this TPM object with a jacobi rotation between orbitals k and l over angle in the full space.

Parameters

k	the first orbital
l	the second orbital
angle	the angle to rotate over
T	function that returns the one-particle matrix elements
V	function that returns the two-particle matrix elements

Definition at line 1684 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void TPM::rotate_doci	(	int	k,
		int	l,
		double	angle
	)

Rotate this TPM object with a jacobi rotation between orbitals k and l over an angle of angle in the DOCI space

Parameters

k	the first orbital
l	the second orbital
angle	the angle to rotate over

Definition at line 1163 of file TPM.cpp.

Here is the call graph for this function:

void TPM::S

(

const TPM &

tpm_d

)

( Overlapmatrix of the U-basis ) - map, maps a TPM onto a different TPM, this map is actually a Q-like map for which the paramaters a,b and c are calculated in primal_dual.pdf. Since it is a Q-like map the inverse can be taken as well.

Parameters

tpm_d

the input TPM

Definition at line 922 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

double TPM::S_2

(

)

const

Todo:

Optimize to DOCI form

Returns

S^2 expectation value

Definition at line 497 of file TPM.cpp.

void Container::sep_pm ( Container &  pos, Container &  neg  )

inherited

Definition at line 302 of file Container.cpp.

void Container::setMatrixDim ( int  block, int  dim, int  degen  )

inherited

Set dimension and degeneracy for a Matrix

Parameters

block	which matrix
dim	the dimensions
degen	the degeneracy of the matrix

Definition at line 59 of file Container.cpp.

Here is the caller graph for this function:

void Container::setVectorDim ( int  block, int  dim, int  degen  )

inherited

Set dimension and degeneracy for a Vector

Parameters

block	which vector
dim	the dimensions
degen	the degeneracy of the vector

Definition at line 70 of file Container.cpp.

Here is the caller graph for this function:

std::vector<TPM> doci2DM::TPM::singlet_constrains

(

)

const

int TPM::solve	(	double	t,
		const SUP &	S,
		TPM &	grad,
		const Lineq &	lineq
	)

Definition at line 666 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void Container::sqrt ( int  option )

inherited

Definition at line 285 of file Container.cpp.

void Container::symmetrize ( )

inherited

Definition at line 297 of file Container.cpp.

double Container::trace ( ) const

inherited

Definition at line 250 of file Container.cpp.

Here is the caller graph for this function:

void TPM::unit

(

)

Set this object to the unit matrix

Definition at line 523 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void TPM::WriteFullToFile

(

std::string

filename

)

const

Definition at line 1741 of file TPM.cpp.

void TPM::WriteFullToFile

(

hid_t &

group

)

const

Definition at line 1759 of file TPM.cpp.

Here is the call graph for this function:

void TPM::WriteToFile

(

hid_t &

group_id

)

const

Write a TPM object to a HDF5 group.

Parameters

group_id

reference to the HDF5 group to use

Definition at line 304 of file TPM.cpp.

Here is the call graph for this function:

Here is the caller graph for this function:

void TPM::WriteToFile

(

std::string

filename

)

const

Write a TPM object to a HDF5 file

Parameters

filename

the filename to use

Definition at line 418 of file TPM.cpp.

Here is the call graph for this function:

Friends And Related Function Documentation

std::ostream& operator<< ( std::ostream &  output, doci2DM::TPM &  tpm  )

friend

Definition at line 159 of file TPM.cpp.

Member Data Documentation

int doci2DM::TPM::L

private

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

Definition at line 157 of file TPM.h.

int doci2DM::TPM::N

private

number of particles

Definition at line 154 of file TPM.h.

int doci2DM::TPM::n

private

dimension of the full TPM

Definition at line 160 of file TPM.h.

std::unique_ptr< helpers::tmatrix< unsigned int > > TPM::s2t = nullptr

staticprivate

table translating single particles indices to two particle indices

Definition at line 163 of file TPM.h.

std::unique_ptr< helpers::tmatrix< unsigned int > > TPM::t2s = nullptr

staticprivate

table translating two particles indices to single particle indices

Definition at line 166 of file TPM.h.

---

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

• include/TPM.h
• TPM.cpp