#include <OrbitalTransform.h>

Collaboration diagram for simanneal::OrbitalTransform:

Public Member Functions
	OrbitalTransform (const CheMPS2::Hamiltonian &ham)

virtual	~OrbitalTransform ()=default

void	fillHamCI (CheMPS2::Hamiltonian &HamCI)

void	fillConstAndTmat (CheMPS2::Hamiltonian &Ham) const

void	buildOneBodyMatrixElements ()

void	set_unitary (UnitaryMatrix &unit)

CheMPS2::Hamiltonian &	get_ham ()

const CheMPS2::Hamiltonian &	get_ham () const

double	TmatRotated (const int index1, const int index2) const

double	get_norb (int irrep) const

double	get_difference_orig (CheMPS2::Hamiltonian &hamin) const

void	CheckDeviationFromUnitary () const

void	update_unitary (double *step)

UnitaryMatrix &	get_unitary ()

UnitaryMatrix &	get_unitary () const

void	DoJacobiRotation (CheMPS2::Hamiltonian &, int k, int l, double theta)

void	update_unitary (const UnitaryMatrix &, bool replace=false)

Private Member Functions
void	rotate_old_to_new (std::unique_ptr< double[]> *matrix)

Private Attributes
std::unique_ptr< CheMPS2::Hamiltonian >	_hamorig
	the orginal hamiltonian More...

std::unique_ptr< simanneal::UnitaryMatrix >	_unitary
	The rotation to perfrom on _hamorig to get the current hamiltonian. More...

std::unique_ptr< CheMPS2::Hamiltonian >	ham_rot

OptIndex	index

CheMPS2::Irreps	SymmInfo

int	numberOfIrreps

std::vector< std::unique_ptr< double[]> >	QmatrixWork
	Some memory to do the one body work, allocated when needed. More...

std::vector< std::unique_ptr< double[]> >	OneBodyMatrixElements

std::unique_ptr< double[]>	mem1

std::unique_ptr< double[]>	mem2

Detailed Description

Definition at line 16 of file OrbitalTransform.h.

Constructor & Destructor Documentation

OrbitalTransform::OrbitalTransform ( const CheMPS2::Hamiltonian & ham )

Definition at line 35 of file OrbitalTransform.cpp.

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virtual simanneal::OrbitalTransform::~OrbitalTransform ( )

virtualdefault

Member Function Documentation

void OrbitalTransform::buildOneBodyMatrixElements ( )

This method fills the OneBodyMatrixElements array with the 1-body matrix elements so we can rotate them

Definition at line 138 of file OrbitalTransform.cpp.

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void OrbitalTransform::CheckDeviationFromUnitary ( ) const

Definition at line 247 of file OrbitalTransform.cpp.

void OrbitalTransform::DoJacobiRotation	(	CheMPS2::Hamiltonian &	ham_rot,
		int	k,
		int	l,
		double	theta
	)

Update ham_rot in place with a jacobi rotation between orbital k and l over an angle of theta. k and l should be in the same irrep.

Parameters

ham_rot	The Hamiltonian to update
k	the first orbital
l	the second orbital
theta	the angle to rotation over

Returns: an rotated Hamiltonian

Definition at line 288 of file OrbitalTransform.cpp.

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void OrbitalTransform::fillConstAndTmat ( CheMPS2::Hamiltonian & Ham ) const

Definition at line 221 of file OrbitalTransform.cpp.

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void OrbitalTransform::fillHamCI ( CheMPS2::Hamiltonian & HamCI )

Definition at line 64 of file OrbitalTransform.cpp.

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double OrbitalTransform::get_difference_orig ( CheMPS2::Hamiltonian & hamin ) const

Definition at line 240 of file OrbitalTransform.cpp.

CheMPS2::Hamiltonian& simanneal::OrbitalTransform::get_ham ( )

inline

Definition at line 26 of file OrbitalTransform.h.

const CheMPS2::Hamiltonian& simanneal::OrbitalTransform::get_ham ( ) const

inline

Definition at line 27 of file OrbitalTransform.h.

double OrbitalTransform::get_norb ( int irrep ) const

Definition at line 257 of file OrbitalTransform.cpp.

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UnitaryMatrix& simanneal::OrbitalTransform::get_unitary ( )

inline

Definition at line 35 of file OrbitalTransform.h.

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UnitaryMatrix& simanneal::OrbitalTransform::get_unitary ( ) const

inline

Definition at line 36 of file OrbitalTransform.h.

void OrbitalTransform::rotate_old_to_new ( std::unique_ptr< double[]> * matrix )

private

Calculates the rotation of the 1-body matrix T' = Q * T * Q^T It uses the OneBodyMatrixElements array as start and endpoint point and uses the Qmatrixwork as temp storage

Definition at line 180 of file OrbitalTransform.cpp.

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void OrbitalTransform::set_unitary ( UnitaryMatrix & unit )

Definition at line 252 of file OrbitalTransform.cpp.

double OrbitalTransform::TmatRotated	(	const int	index1,
		const int	index2
	)		const

Definition at line 201 of file OrbitalTransform.cpp.

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void OrbitalTransform::update_unitary ( double * step )

Definition at line 262 of file OrbitalTransform.cpp.

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void OrbitalTransform::update_unitary	(	const UnitaryMatrix &	X,
		bool	replace = `false`
	)

Update the unitary matrix with exp(X). In X you should store an anti-symmetric real matrix.

Parameters

X	the anti-symmetric real matrix
replace	replace or multiply? By default do exp(X)*U

Definition at line 273 of file OrbitalTransform.cpp.

Member Data Documentation

std::unique_ptr<CheMPS2::Hamiltonian> simanneal::OrbitalTransform::_hamorig

private

the orginal hamiltonian

Definition at line 46 of file OrbitalTransform.h.

std::unique_ptr<simanneal::UnitaryMatrix> simanneal::OrbitalTransform::_unitary

private

The rotation to perfrom on _hamorig to get the current hamiltonian.

Definition at line 48 of file OrbitalTransform.h.

std::unique_ptr<CheMPS2::Hamiltonian> simanneal::OrbitalTransform::ham_rot

private

Definition at line 50 of file OrbitalTransform.h.

OptIndex simanneal::OrbitalTransform::index

private

Definition at line 52 of file OrbitalTransform.h.

std::unique_ptr<double []> simanneal::OrbitalTransform::mem1

private

Definition at line 61 of file OrbitalTransform.h.

std::unique_ptr<double []> simanneal::OrbitalTransform::mem2

private

Definition at line 62 of file OrbitalTransform.h.

int simanneal::OrbitalTransform::numberOfIrreps

private

Definition at line 54 of file OrbitalTransform.h.

std::vector< std::unique_ptr<double []> > simanneal::OrbitalTransform::OneBodyMatrixElements

private

Definition at line 59 of file OrbitalTransform.h.

std::vector< std::unique_ptr<double []> > simanneal::OrbitalTransform::QmatrixWork

private

Some memory to do the one body work, allocated when needed.

Definition at line 57 of file OrbitalTransform.h.

CheMPS2::Irreps simanneal::OrbitalTransform::SymmInfo

private

Definition at line 53 of file OrbitalTransform.h.

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

extern/include/OrbitalTransform.h
extern/OrbitalTransform.cpp

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation