simanneal::OrbitalTransform Class Reference

#include <OrbitalTransform.h>

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)
	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)

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

simanneal::OrbitalTransform::OrbitalTransform

(

const CheMPS2::Hamiltonian &

ham

)

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 simanneal::OrbitalTransform::buildOneBodyMatrixElements

(

)

void OrbitalTransform::CheckDeviationFromUnitary

(

)

const

Definition at line 247 of file OrbitalTransform.cpp.

void simanneal::OrbitalTransform::CheckDeviationFromUnitary

(

)

const

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

k	the first orbital
l	the second orbital
theta	the angle to rotation over

Returns

an rotated Hamiltonian

Definition at line 287 of file OrbitalTransform.cpp.

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

void simanneal::OrbitalTransform::fillConstAndTmat

(

CheMPS2::Hamiltonian &

Ham

)

const

void OrbitalTransform::fillConstAndTmat

(

CheMPS2::Hamiltonian &

Ham

)

const

Definition at line 221 of file OrbitalTransform.cpp.

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void simanneal::OrbitalTransform::fillHamCI

(

CheMPS2::Hamiltonian &

HamCI

)

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.

double simanneal::OrbitalTransform::get_difference_orig

(

CheMPS2::Hamiltonian &

hamin

)

const

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

inline

Definition at line 26 of file OrbitalTransform.h.

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.

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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double simanneal::OrbitalTransform::get_norb

(

int

irrep

)

const

UnitaryMatrix& simanneal::OrbitalTransform::get_unitary ( )

inline

Definition at line 35 of file OrbitalTransform.h.

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UnitaryMatrix& simanneal::OrbitalTransform::get_unitary ( )

inline

Definition at line 35 of file OrbitalTransform.h.

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

inline

Definition at line 36 of file OrbitalTransform.h.

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

inline

Definition at line 36 of file OrbitalTransform.h.

void OrbitalTransform::set_unitary

(

UnitaryMatrix &

unit

)

Definition at line 252 of file OrbitalTransform.cpp.

void simanneal::OrbitalTransform::set_unitary

(

UnitaryMatrix &

unit

)

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

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 simanneal::OrbitalTransform::update_unitary

(

double *

step

)

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.

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

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

• DOCI-Exact/extern/include/OrbitalTransform.h
• DOCI-Exact/extern/OrbitalTransform.cpp