doci::DM2 Class Reference

#include <DM2.h>

Public Member Functions
	DM2 (unsigned int, unsigned int)
	DM2 (const Molecule &)
	DM2 (const DM2 &)
	DM2 (DM2 &&)
virtual	~DM2 ()=default
DM2 &	operator= (const DM2 &)
DM2 &	operator= (DM2 &&)
DM2 &	operator= (double)
double	operator() (int, int, int, int) const
DM2 &	operator+= (const DM2 &)
void	WriteToFile (const std::string) const
unsigned int	get_n_electrons () const
unsigned int	get_n_sp () const
void	Build (Permutation &, std::vector< double > &)
void	BuildHamiltonian (const Molecule &)
double	Dot (const DM2 &) const
double	Trace () 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
double	calc_rotate (int k, int l, double theta, std::function< double(int, int)> &T, std::function< double(int, int, int, int)> &V) const
	DM2 (unsigned int, unsigned int)
	DM2 (const Molecule &)
	DM2 (const DM2 &)
	DM2 (DM2 &&)
virtual	~DM2 ()=default
DM2 &	operator= (const DM2 &)
DM2 &	operator= (DM2 &&)
DM2 &	operator= (double)
double	operator() (int, int, int, int) const
DM2 &	operator+= (const DM2 &)
void	WriteToFile (const std::string) const
unsigned int	get_n_electrons () const
unsigned int	get_n_sp () const
void	Build (Permutation &, std::vector< double > &)
void	BuildHamiltonian (const Molecule &)
double	Dot (const DM2 &) const
double	Trace () 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
double	calc_rotate (int k, int l, double theta, std::function< double(int, int)> &T, std::function< double(int, int, int, int)> &V) const

Static Public Member Functions
static DM2	ReadFromFile (const std::string)
static DM2	ReadFromFile (const std::string)

Friends
std::ostream &	operator<< (std::ostream &, doci::DM2 &)
std::ostream &	operator<< (std::ostream &, doci::DM2 &)

Detailed Description

This will store an second order density matrix from a DOCI wavefunction. It only stores the non-zero elements, meaning: a block with dimension of the sp levels and a diagonal that is four fold degenerate.

Definition at line 24 of file DM2.h.

Constructor & Destructor Documentation

DM2::DM2	(	unsigned int	n_sp,
		unsigned int	n
	)

Create second order density matrix for n_sp single particle levels (with spin degeneracy), meaning: n_sp doci levels.

Parameters

n_sp	the number of doci levels
n	the number of particles

Definition at line 26 of file DM2.cpp.

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DM2::DM2

(

const Molecule &

mol

)

Create second order density matrix for a DOCI wavefunction based on the Molecule in mol

Parameters

mol	the molecule to use

Definition at line 43 of file DM2.cpp.

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DM2::DM2

(

const DM2 &

orig

)

Definition at line 55 of file DM2.cpp.

DM2::DM2

(

DM2 &&

orig

)

Definition at line 64 of file DM2.cpp.

virtual doci::DM2::~DM2 ( )

virtualdefault

doci::DM2::DM2	(	unsigned	int,
		unsigned	int
	)

doci::DM2::DM2

(

const Molecule &

)

doci::DM2::DM2

(

const DM2 &

)

doci::DM2::DM2

(

DM2 &&

)

virtual doci::DM2::~DM2 ( )

virtualdefault

Member Function Documentation

void DM2::Build	(	Permutation &	perm,
		std::vector< double > &	eigv
	)

Build the second order density matrix from a DOCI wavefunction using the Permutation object and the ground state eigen vector

Parameters

perm	the Permutation object to use
eigv	the eigenvector to build the DM2 from

Definition at line 373 of file DM2.cpp.

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void doci::DM2::Build	(	Permutation &	,
		std::vector< double > &
	)

void DM2::BuildHamiltonian

(

const Molecule &

mol

)

Build the reducted hamiltonian for Molecule mol

Parameters

mol	the molecule to use

Definition at line 537 of file DM2.cpp.

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void doci::DM2::BuildHamiltonian

(

const Molecule &

)

double DM2::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 740 of file DM2.cpp.

double doci::DM2::calc_rotate	(	int	k,
		int	l,
		double	theta,
		std::function< double(int, int)> &	T,
		std::function< double(int, int, int, int)> &	V
	)		const

double doci::DM2::Dot

(

const DM2 &

)

const

double DM2::Dot

(

const DM2 &

x

)

const

Calculate the dot product with this DM2 and other one.

Parameters

x	the other DM2

Returns

the dot product between this and x

Definition at line 593 of file DM2.cpp.

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std::pair< double, bool > DM2::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 630 of file DM2.cpp.

std::pair<double,bool> doci::DM2::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

unsigned int DM2::get_n_electrons

(

)

const

Returns

number of particles

Definition at line 354 of file DM2.cpp.

unsigned int doci::DM2::get_n_electrons

(

)

const

unsigned int DM2::get_n_sp

(

)

const

Returns

number of DOCI levels

Definition at line 362 of file DM2.cpp.

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unsigned int doci::DM2::get_n_sp

(

)

const

double DM2::operator()	(	int	a,
		int	b,
		int	c,
		int	d
	)		const

Access the element \(\hat a^+_a \hat a^+_b \hat a_d \hat a_c\) of the second order density matrix

Parameters

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

Returns

the corresponding DM2 value

Definition at line 111 of file DM2.cpp.

double doci::DM2::operator()	(	int	,
		int	,
		int	,
		int
	)		const

DM2 & DM2::operator+=

(

const DM2 &

a

)

Add two DM2 object elementwise

Parameters

a	the other DM2 object

Returns

the sum of *this and a

Definition at line 140 of file DM2.cpp.

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DM2& doci::DM2::operator+=

(

const DM2 &

)

DM2& doci::DM2::operator=

(

const DM2 &

)

DM2 & DM2::operator=

(

const DM2 &

orig

)

Definition at line 71 of file DM2.cpp.

DM2 & DM2::operator=

(

DM2 &&

orig

)

Definition at line 80 of file DM2.cpp.

DM2& doci::DM2::operator=

(

DM2 &&

)

DM2& doci::DM2::operator=

(

double

)

DM2 & DM2::operator=

(

double

val

)

Put all elements equal to the same value

Parameters

val	the value to use

Returns

*this

Definition at line 94 of file DM2.cpp.

DM2 DM2::ReadFromFile ( const std::string  filename )

static

Read a DM2 in from a HDF5 file.

Parameters

filename

the file to use

Returns

a new DM2 object with the data from the HDF5 file

Definition at line 291 of file DM2.cpp.

static DM2 doci::DM2::ReadFromFile ( const std::string  )

static

double DM2::Trace

(

)

const

Returns

the trace of the this DM2 object

Definition at line 611 of file DM2.cpp.

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double doci::DM2::Trace

(

)

const

void doci::DM2::WriteToFile

(

const std::string

)

const

void DM2::WriteToFile

(

const std::string

filename

)

const

Write the current DM2 to a HDF5 file

Parameters

filename

the name of the file

Definition at line 213 of file DM2.cpp.

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Friends And Related Function Documentation

std::ostream& operator<< ( std::ostream &  , doci::DM2 &    )

friend

Definition at line 516 of file DM2.cpp.

std::ostream& operator<< ( std::ostream &  , doci::DM2 &    )

friend

Definition at line 516 of file DM2.cpp.

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

• DOCI-Exact/include/DM2.h
• DM2.cpp