doci::DOCIHamiltonian Class Reference

#include <DOCIHamtilonian.h>

Public Member Functions
	DOCIHamiltonian (const Permutation &, const Molecule &)
	DOCIHamiltonian (const Molecule &)
	DOCIHamiltonian (Molecule &&mol)
	DOCIHamiltonian (const DOCIHamiltonian &)
	DOCIHamiltonian (DOCIHamiltonian &&)=default
virtual	~DOCIHamiltonian ()=default
DOCIHamiltonian &	operator= (const DOCIHamiltonian &)
DOCIHamiltonian &	operator= (DOCIHamiltonian &&)=default
Molecule const &	getMolecule () const
Molecule &	getMolecule ()
Permutation const &	getPermutation () const
unsigned int	getdim () const
void	Build ()
std::pair< std::vector< double >, helpers::matrix >	DiagonalizeFull () const
std::pair< double, std::vector< double > >	Diagonalize () const
double	CalcEnergy () const
std::vector< double >	CalcEnergy (int) const
void	SaveToFile (std::string) const
void	ReadFromFile (std::string)
	DOCIHamiltonian (const Permutation &, const Molecule &)
	DOCIHamiltonian (const Molecule &)
	DOCIHamiltonian (Molecule &&mol)
	DOCIHamiltonian (const DOCIHamiltonian &)
	DOCIHamiltonian (DOCIHamiltonian &&)=default
virtual	~DOCIHamiltonian ()=default
DOCIHamiltonian &	operator= (const DOCIHamiltonian &)
DOCIHamiltonian &	operator= (DOCIHamiltonian &&)=default
Molecule const &	getMolecule () const
Molecule &	getMolecule ()
Permutation const &	getPermutation () const
unsigned int	getdim () const
void	Build ()
std::pair< std::vector< double >, helpers::matrix >	DiagonalizeFull () const
std::pair< double, std::vector< double > >	Diagonalize () const
double	CalcEnergy () const
void	SaveToFile (std::string) const
void	ReadFromFile (std::string)
	DOCIHamiltonian (const Permutation &, const Molecule &)
	DOCIHamiltonian (const Molecule &)
	DOCIHamiltonian (Molecule &&mol)
	DOCIHamiltonian (const DOCIHamiltonian &)
	DOCIHamiltonian (DOCIHamiltonian &&)=default
virtual	~DOCIHamiltonian ()=default
DOCIHamiltonian &	operator= (const DOCIHamiltonian &)
DOCIHamiltonian &	operator= (DOCIHamiltonian &&)=default
Molecule const &	getMolecule () const
Molecule &	getMolecule ()
Permutation const &	getPermutation () const
unsigned int	getdim () const
void	Build ()
std::pair< std::vector< double >, helpers::matrix >	DiagonalizeFull () const
std::pair< double, std::vector< double > >	Diagonalize () const
double	CalcEnergy () const
std::vector< double >	CalcEnergy (int) const
void	SaveToFile (std::string) const
void	ReadFromFile (std::string)

Static Public Member Functions
static unsigned int	CountBits (mybitset)
static int	CalcSign (unsigned int i, unsigned int j, const mybitset a)
static unsigned int	CountBits (mybitset)
static int	CalcSign (unsigned int i, unsigned int j, const mybitset a)
static unsigned int	CountBits (mybitset)
static int	CalcSign (unsigned int i, unsigned int j, const mybitset a)

Detailed Description

DOCIHamiltonian will store the actual hamiltonian in a sparse format It needs a Permutation object for the basisset and a Molecule object for the matrix elements

Definition at line 18 of file DOCIHamtilonian.h.

Constructor & Destructor Documentation

DOCIHamiltonian::DOCIHamiltonian	(	const Permutation &	perm,
		const Molecule &	mol
	)

Constructor

Parameters

perm	the Permutation to use
mol	the Molecule to use

Definition at line 17 of file DOCIHamiltonian.cpp.

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DOCIHamiltonian::DOCIHamiltonian

(

const Molecule &

mol

)

Constructor. We generate a Permutation object ourself based on the Molecule in mol.

Parameters

mol	the Molecule to use

Definition at line 35 of file DOCIHamiltonian.cpp.

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DOCIHamiltonian::DOCIHamiltonian

(

Molecule &&

mol

)

Definition at line 48 of file DOCIHamiltonian.cpp.

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DOCIHamiltonian::DOCIHamiltonian

(

const DOCIHamiltonian &

orig

)

Definition at line 62 of file DOCIHamiltonian.cpp.

doci::DOCIHamiltonian::DOCIHamiltonian ( DOCIHamiltonian &&  )

default

virtual doci::DOCIHamiltonian::~DOCIHamiltonian ( )

virtualdefault

doci::DOCIHamiltonian::DOCIHamiltonian	(	const Permutation &	,
		const Molecule &
	)

doci::DOCIHamiltonian::DOCIHamiltonian

(

const Molecule &

)

doci::DOCIHamiltonian::DOCIHamiltonian

(

Molecule &&

mol

)

doci::DOCIHamiltonian::DOCIHamiltonian

(

const DOCIHamiltonian &

)

doci::DOCIHamiltonian::DOCIHamiltonian ( DOCIHamiltonian &&  )

default

virtual doci::DOCIHamiltonian::~DOCIHamiltonian ( )

virtualdefault

doci::DOCIHamiltonian::DOCIHamiltonian	(	const Permutation &	,
		const Molecule &
	)

doci::DOCIHamiltonian::DOCIHamiltonian

(

const Molecule &

)

doci::DOCIHamiltonian::DOCIHamiltonian

(

Molecule &&

mol

)

doci::DOCIHamiltonian::DOCIHamiltonian

(

const DOCIHamiltonian &

)

doci::DOCIHamiltonian::DOCIHamiltonian ( DOCIHamiltonian &&  )

default

virtual doci::DOCIHamiltonian::~DOCIHamiltonian ( )

virtualdefault

Member Function Documentation

void DOCIHamiltonian::Build

(

)

Build the (sparse) DOCIHamiltonian

Definition at line 113 of file DOCIHamiltonian.cpp.

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void doci::DOCIHamiltonian::Build

(

)

void doci::DOCIHamiltonian::Build

(

)

double doci::DOCIHamiltonian::CalcEnergy

(

)

const

double DOCIHamiltonian::CalcEnergy

(

)

const

Calcalate the lowest eigenvalue using lanczos method. We use arpack for this.

Returns

the lowest eigenvalue

Definition at line 291 of file DOCIHamiltonian.cpp.

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double doci::DOCIHamiltonian::CalcEnergy

(

)

const

std::vector<double> doci::DOCIHamiltonian::CalcEnergy

(

int

)

const

std::vector< double > DOCIHamiltonian::CalcEnergy

(

int

number

)

const

Calculate the number lowest energy levels

Parameters

number

the number of energy levels to calculate

Returns

list of the energies

Definition at line 507 of file DOCIHamiltonian.cpp.

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static int doci::DOCIHamiltonian::CalcSign ( unsigned int  i, unsigned int  j, const mybitset  a  )

static

static int doci::DOCIHamiltonian::CalcSign ( unsigned int  i, unsigned int  j, const mybitset  a  )

static

int DOCIHamiltonian::CalcSign ( unsigned int  i, unsigned int  j, const mybitset  a  )

static

Calculate the sign by counting the number of set bits in a between position i and j

Parameters

i	the first position
j	the second position, i < j
a	the set of bits to calcalute on

Returns

the number of bits set between i and j in a

Definition at line 467 of file DOCIHamiltonian.cpp.

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static unsigned int doci::DOCIHamiltonian::CountBits ( mybitset  )

static

static unsigned int doci::DOCIHamiltonian::CountBits ( mybitset  )

static

unsigned int DOCIHamiltonian::CountBits ( mybitset  bits )

static

Wrapper function for gcc buildin popcount

Parameters

bits	the unsigned long long to count the bits from

Returns

the number of ones in bits

Definition at line 451 of file DOCIHamiltonian.cpp.

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std::pair< double,std::vector<double> > doci::DOCIHamiltonian::Diagonalize

(

)

const

std::pair< double, std::vector< double > > DOCIHamiltonian::Diagonalize

(

)

const

Calcalate the lowest eigenvalue and eigenvector using lanczos method. We use arpack for this.

Returns

a pair of the lowest eigenvalue and corresponding normalized eigenvector

Definition at line 276 of file DOCIHamiltonian.cpp.

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std::pair< double,std::vector<double> > doci::DOCIHamiltonian::Diagonalize

(

)

const

std::pair< std::vector<double>,helpers::matrix > doci::DOCIHamiltonian::DiagonalizeFull

(

)

const

std::pair< std::vector< double >, helpers::matrix > DOCIHamiltonian::DiagonalizeFull

(

)

const

Convert the sparse matrix to a full matrix and use exact diagonalization to find the eigenvalues and eigenvectors.

Returns

a pair of a vector with all the eigenvalues (sorted) and a matrix with the corresponding orthonormal eigenvectors

Definition at line 421 of file DOCIHamiltonian.cpp.

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std::pair< std::vector<double>,helpers::matrix > doci::DOCIHamiltonian::DiagonalizeFull

(

)

const

unsigned int doci::DOCIHamiltonian::getdim

(

)

const

unsigned int doci::DOCIHamiltonian::getdim

(

)

const

unsigned int DOCIHamiltonian::getdim

(

)

const

Returns

the dimension of the hamiltonian matrix

Definition at line 105 of file DOCIHamiltonian.cpp.

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Molecule const& doci::DOCIHamiltonian::getMolecule

(

)

const

Molecule const& doci::DOCIHamiltonian::getMolecule

(

)

const

Molecule const & DOCIHamiltonian::getMolecule

(

)

const

Returns

the Molecule object

Definition at line 81 of file DOCIHamiltonian.cpp.

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Molecule& doci::DOCIHamiltonian::getMolecule

(

)

Molecule& doci::DOCIHamiltonian::getMolecule

(

)

Molecule & DOCIHamiltonian::getMolecule

(

)

Returns

the Molecule object

Definition at line 89 of file DOCIHamiltonian.cpp.

Permutation const & DOCIHamiltonian::getPermutation

(

)

const

Returns

the Permutation object

Definition at line 97 of file DOCIHamiltonian.cpp.

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Permutation const& doci::DOCIHamiltonian::getPermutation

(

)

const

Permutation const& doci::DOCIHamiltonian::getPermutation

(

)

const

DOCIHamiltonian& doci::DOCIHamiltonian::operator=

(

const DOCIHamiltonian &

)

DOCIHamiltonian & DOCIHamiltonian::operator=

(

const DOCIHamiltonian &

orig

)

Definition at line 69 of file DOCIHamiltonian.cpp.

DOCIHamiltonian& doci::DOCIHamiltonian::operator=

(

const DOCIHamiltonian &

)

DOCIHamiltonian& doci::DOCIHamiltonian::operator= ( DOCIHamiltonian &&  )

default

DOCIHamiltonian& doci::DOCIHamiltonian::operator= ( DOCIHamiltonian &&  )

default

DOCIHamiltonian& doci::DOCIHamiltonian::operator= ( DOCIHamiltonian &&  )

default

void doci::DOCIHamiltonian::ReadFromFile

(

std::string

)

void doci::DOCIHamiltonian::ReadFromFile

(

std::string

)

void DOCIHamiltonian::ReadFromFile

(

std::string

filename

)

Read the sparse matrix from a file. Reads only the sparse matrix, not number of electrons, ... You still need to construct a object first with a suited Molecule object.

Parameters

filename

the name of the file

Definition at line 497 of file DOCIHamiltonian.cpp.

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void doci::DOCIHamiltonian::SaveToFile

(

std::string

)

const

void DOCIHamiltonian::SaveToFile

(

std::string

filename

)

const

Save the sparse matrix to a file. Stores only the sparse matrix, not number of electrons, ...

Parameters

filename

the name of the file

Definition at line 486 of file DOCIHamiltonian.cpp.

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void doci::DOCIHamiltonian::SaveToFile

(

std::string

)

const

---

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

• DOCI-Exact/DOCIHamtilonian.h
• DOCI-Exact/DOCIHamiltonian.cpp