#include <UnitaryMatrix.h>

Collaboration diagram for simanneal::UnitaryMatrix:

Public Member Functions
	UnitaryMatrix (const OptIndex &)
	Constructor. More...

	UnitaryMatrix (const UnitaryMatrix &unit)
	Copy constructor. More...

	UnitaryMatrix (UnitaryMatrix &&unit)

virtual	~UnitaryMatrix ()=default
	Destructor. More...

UnitaryMatrix &	operator= (const UnitaryMatrix &unit)

UnitaryMatrix &	operator= (UnitaryMatrix &&unit)

unsigned int	getNumVariablesX () const
	Get the number of variables in the x-parametrization of the unitary update. More...

int	getFirstIndex (const int linearindex) const
	Get the first Hamiltonian index corresponding to linearindex. More...

int	getSecondIndex (const int linearindex) const
	Get the second Hamiltonian index corresponding to linearindex. More...

double *	getBlock (const int irrep) const
	Get the unitary rotation for block irrep. More...

void	copyXsolutionBack (double *vector)
	Copy the x solution back (NR, augmented NR, ...) More...

void	updateUnitary (double workmem1, double workmem2, double *vector, const bool multiply)
	Update the unitary transformation based on the new vector and the previous unitary. More...

void	rotate_active_space_vectors (double eigenvecs, double work)
	Rotate the unitary matrix to the NO eigenbasis. More...

void	CheckDeviationFromUnitary (double *work) const
	Calculate the two-norm of U^T*U - I. More...

void	saveU (std::string savename) const
	Save the unitary to disk. More...

void	loadU (std::string loadname)
	Load the unitary from disk. More...

void	deleteStoredUnitary (std::string name) const
	Delete the stored unitary (on disk) More...

void	jacobi_rotation (int irrep, int i, int j, double angle)
	Implements a simple jacobi rotation of the i, and j th orbital. More...

void	reset_unitary ()
	Resets the unitary matrix. More...

void	print_unitary () const

void	build_skew_symm_x (const int irrep, double xblock, const double Xelem) const

void	sendreceive (int)

int	get_Nirrep () const

void	updateUnitary (double , double , const UnitaryMatrix &, bool)

void	fill_random ()

void	make_skew_symmetric ()

Private Attributes
std::unique_ptr< OptIndex >	_index

unsigned int	x_linearlength

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

Detailed Description

unitary class. The UnitaryMatrix class is a storage and manipulation class for the unitary matrix. This matrix is blockdiagonal in the irreducible representations, and is formed by stepwise multiplying in new unitary rotations due to the Newton-Raphson algorithm.

Definition at line 30 of file UnitaryMatrix.h.

Constructor & Destructor Documentation

UnitaryMatrix::UnitaryMatrix ( const OptIndex & index_in )

Constructor.

Parameters

_hamindexIn

Definition at line 43 of file UnitaryMatrix.cpp.

UnitaryMatrix::UnitaryMatrix ( const UnitaryMatrix & unit )

Copy constructor.

Definition at line 66 of file UnitaryMatrix.cpp.

UnitaryMatrix::UnitaryMatrix ( UnitaryMatrix && unit )

Definition at line 82 of file UnitaryMatrix.cpp.

virtual simanneal::UnitaryMatrix::~UnitaryMatrix ( )

virtualdefault

Destructor.

Member Function Documentation

void UnitaryMatrix::build_skew_symm_x	(	const int	irrep,
		double *	xblock,
		const double *	Xelem
	)		const

Definition at line 348 of file UnitaryMatrix.cpp.

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void UnitaryMatrix::CheckDeviationFromUnitary ( double * work ) const

Calculate the two-norm of U^T*U - I.

Parameters

work	Work memory

Definition at line 417 of file UnitaryMatrix.cpp.

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void simanneal::UnitaryMatrix::copyXsolutionBack ( double * vector )

Copy the x solution back (NR, augmented NR, ...)

Parameters

vector The x-solution

void UnitaryMatrix::deleteStoredUnitary ( std::string name ) const

Delete the stored unitary (on disk)

Definition at line 505 of file UnitaryMatrix.cpp.

void UnitaryMatrix::fill_random ( )

Definition at line 552 of file UnitaryMatrix.cpp.

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int UnitaryMatrix::get_Nirrep ( ) const

Definition at line 547 of file UnitaryMatrix.cpp.

double * UnitaryMatrix::getBlock ( const int irrep ) const

Get the unitary rotation for block irrep.

Parameters

irrep The irreducible representation

Returns: Pointer to the desired unitary block

Definition at line 148 of file UnitaryMatrix.cpp.

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int simanneal::UnitaryMatrix::getFirstIndex ( const int linearindex ) const

Get the first Hamiltonian index corresponding to linearindex.

Parameters

linearindex The linear index of the x-parametrization

Returns: The first Hamiltonian index corresponding to linearindex

unsigned int UnitaryMatrix::getNumVariablesX ( ) const

Get the number of variables in the x-parametrization of the unitary update.

Returns: The number of unique variables in the x-matrix

Definition at line 146 of file UnitaryMatrix.cpp.

int simanneal::UnitaryMatrix::getSecondIndex ( const int linearindex ) const

Get the second Hamiltonian index corresponding to linearindex.

Parameters

linearindex The linear index of the x-parametrization

Returns: The second Hamiltonian index corresponding to linearindex

void UnitaryMatrix::jacobi_rotation	(	int	irrep,
		int	i,
		int	j,
		double	angle
	)

Implements a simple jacobi rotation of the i, and j th orbital.

Definition at line 114 of file UnitaryMatrix.cpp.

void UnitaryMatrix::loadU ( std::string loadname )

Load the unitary from disk.

Definition at line 480 of file UnitaryMatrix.cpp.

void UnitaryMatrix::make_skew_symmetric ( )

Definition at line 571 of file UnitaryMatrix.cpp.

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UnitaryMatrix & UnitaryMatrix::operator= ( const UnitaryMatrix & unit )

Definition at line 88 of file UnitaryMatrix.cpp.

UnitaryMatrix & UnitaryMatrix::operator= ( UnitaryMatrix && unit )

Definition at line 106 of file UnitaryMatrix.cpp.

void UnitaryMatrix::print_unitary ( ) const

cout << std::setprecision(5);

Definition at line 514 of file UnitaryMatrix.cpp.

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void UnitaryMatrix::reset_unitary ( )

Resets the unitary matrix.

Definition at line 134 of file UnitaryMatrix.cpp.

void UnitaryMatrix::rotate_active_space_vectors	(	double *	eigenvecs,
		double *	work
	)

Rotate the unitary matrix to the NO eigenbasis.

Parameters

eigenvecs	The NO eigenbasis
work	Work memory

Definition at line 373 of file UnitaryMatrix.cpp.

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void UnitaryMatrix::saveU ( std::string savename ) const

Save the unitary to disk.

Definition at line 452 of file UnitaryMatrix.cpp.

void UnitaryMatrix::sendreceive ( int orig )

Spread the UnitaryMatrix from rank orig to all other UnitaryMatrices in the world

Definition at line 536 of file UnitaryMatrix.cpp.

void UnitaryMatrix::updateUnitary	(	double *	workmem1,
		double *	workmem2,
		double *	vector,
		const bool	multiply
	)

Update the unitary transformation based on the new vector and the previous unitary.

Parameters

workmem1	Work memory
workmem2	Work memory

Definition at line 235 of file UnitaryMatrix.cpp.

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void UnitaryMatrix::updateUnitary	(	double *	temp1,
		double *	temp2,
		const UnitaryMatrix &	X,
		bool	replace
	)

Calculate the unitary matrix: exp(X). Depending on replace, do exp(X)*U or replace by exp(X)

Parameters

temp1	temporarily storage
temp2	temporarily storage
X	the X matrix
replace	if true replace the current unitary matrix with exp(X), else do exp(X)*U

Definition at line 158 of file UnitaryMatrix.cpp.

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Member Data Documentation

std::unique_ptr<OptIndex> simanneal::UnitaryMatrix::_index

private

Definition at line 119 of file UnitaryMatrix.h.

std::vector< std::unique_ptr<double []> > simanneal::UnitaryMatrix::unitary

private

Definition at line 125 of file UnitaryMatrix.h.

unsigned int simanneal::UnitaryMatrix::x_linearlength

private

Definition at line 122 of file UnitaryMatrix.h.

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

extern/include/UnitaryMatrix.h
extern/UnitaryMatrix.cpp

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation