doci2DM::BoundaryPoint Class Reference

#include <BoundaryPoint.h>

Inheritance diagram for doci2DM::BoundaryPoint:

Collaboration diagram for doci2DM::BoundaryPoint:

Public Member Functions
	BoundaryPoint (const CheMPS2::Hamiltonian &)
	BoundaryPoint (const TPM &)
	BoundaryPoint (const BoundaryPoint &)
	BoundaryPoint (BoundaryPoint &&)=default
virtual	~BoundaryPoint ()=default
BoundaryPoint &	operator= (const BoundaryPoint &)
BoundaryPoint &	operator= (BoundaryPoint &&)=default
BoundaryPoint *	Clone () const
BoundaryPoint *	Move ()
void	BuildHam (const CheMPS2::Hamiltonian &)
void	BuildHam (const TPM &)
unsigned int	Run ()
double	getFullEnergy () const
void	set_tol_PD (double)
void	set_tol_en (double)
void	set_mazzy (double)
void	set_sigma (double)
void	set_max_iter (unsigned int)
double	get_tol_PD () const
SUP &	getX () const
SUP &	getZ () const
Lineq &	getLineq () const
TPM &	getRDM () const
TPM &	getHam () const
void	set_use_prev_result (bool)
double	evalEnergy () const
void	ReturnHighWhenBailingOut (bool)
void	Reset_avg_iters ()
double	get_P_conv () const
double	get_D_conv () const
double	get_convergence () const
bool	FullyConverged () const
std::vector< double >	energyperirrep (const CheMPS2::Hamiltonian &, bool print=false)
double	getEnergy () const
virtual void	set_output (bool out)
virtual void	set_outfile (std::string filename)

Protected Attributes
int	L
int	N
double	energy
bool	do_output
std::string	outfile

Private Attributes
std::unique_ptr< TPM >	ham
std::unique_ptr< SUP >	X
std::unique_ptr< SUP >	Z
std::unique_ptr< Lineq >	lineq
double	nuclrep
double	tol_PD
double	tol_en
double	mazzy
double	sigma
unsigned int	max_iter
unsigned int	avg_iters
unsigned int	iters
unsigned int	runs
bool	useprevresult
bool	returnhigh
	when true, return very high value for the energy if the calculation takes too many iterations More...
double	D_conv
	the 3 convergence criteria More...
double	P_conv
double	convergence

Detailed Description

Definition at line 34 of file BoundaryPoint.h.

Constructor & Destructor Documentation

BoundaryPoint::BoundaryPoint

(

const CheMPS2::Hamiltonian &

hamin

)

Definition at line 42 of file BoundaryPoint.cpp.

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BoundaryPoint::BoundaryPoint

(

const TPM &

hamin

)

Definition at line 82 of file BoundaryPoint.cpp.

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BoundaryPoint::BoundaryPoint

(

const BoundaryPoint &

orig

)

Definition at line 122 of file BoundaryPoint.cpp.

doci2DM::BoundaryPoint::BoundaryPoint ( BoundaryPoint &&  )

default

virtual doci2DM::BoundaryPoint::~BoundaryPoint ( )

virtualdefault

Member Function Documentation

void BoundaryPoint::BuildHam ( const CheMPS2::Hamiltonian &  hamin )

virtual

Build the new reduced hamiltonian based on the integrals in ham

Parameters

hamin

the integrals to use

Implements doci2DM::Method.

Definition at line 213 of file BoundaryPoint.cpp.

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void BoundaryPoint::BuildHam ( const TPM &  hamin )

virtual

Copy the new reduced hamiltonian from the TPM object

Parameters

hamin

the TPM object to use

Implements doci2DM::Method.

Definition at line 225 of file BoundaryPoint.cpp.

BoundaryPoint * BoundaryPoint::Clone ( ) const

virtual

Implements doci2DM::Method.

Definition at line 198 of file BoundaryPoint.cpp.

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std::vector< double > BoundaryPoint::energyperirrep	(	const CheMPS2::Hamiltonian &	hamin,
		bool	print = false
	)

The energy split up by irrep according to operators

Returns

list of energies per irrep (order according to convention in irrep.h)

Definition at line 541 of file BoundaryPoint.cpp.

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double BoundaryPoint::evalEnergy ( ) const

virtual

Give the energy with the current rdm and ham

Returns

the newly evaluated energy

Implements doci2DM::Method.

Definition at line 488 of file BoundaryPoint.cpp.

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bool BoundaryPoint::FullyConverged ( ) const

virtual

Check if last calculation was fully convergenced

Returns

true if all convergence critera are met, false otherwise

Implements doci2DM::Method.

Definition at line 532 of file BoundaryPoint.cpp.

double BoundaryPoint::get_convergence

(

)

const

Definition at line 523 of file BoundaryPoint.cpp.

double BoundaryPoint::get_D_conv

(

)

const

Definition at line 518 of file BoundaryPoint.cpp.

double BoundaryPoint::get_P_conv

(

)

const

Definition at line 513 of file BoundaryPoint.cpp.

double BoundaryPoint::get_tol_PD

(

)

const

Definition at line 474 of file BoundaryPoint.cpp.

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double doci2DM::Method::getEnergy ( ) const

inlineinherited

Definition at line 59 of file Method.h.

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double BoundaryPoint::getFullEnergy

(

)

const

Returns

the full energy (with the nuclear replusion part)

Definition at line 413 of file BoundaryPoint.cpp.

doci2DM::TPM & BoundaryPoint::getHam ( ) const

virtual

Implements doci2DM::Method.

Definition at line 479 of file BoundaryPoint.cpp.

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doci2DM::Lineq & BoundaryPoint::getLineq

(

)

const

Definition at line 453 of file BoundaryPoint.cpp.

doci2DM::TPM & BoundaryPoint::getRDM ( ) const

virtual

Implements doci2DM::Method.

Definition at line 459 of file BoundaryPoint.cpp.

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doci2DM::SUP & BoundaryPoint::getX

(

)

const

Definition at line 443 of file BoundaryPoint.cpp.

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doci2DM::SUP & BoundaryPoint::getZ

(

)

const

Definition at line 448 of file BoundaryPoint.cpp.

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BoundaryPoint * BoundaryPoint::Move ( )

virtual

Implements doci2DM::Method.

Definition at line 203 of file BoundaryPoint.cpp.

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BoundaryPoint & BoundaryPoint::operator=

(

const BoundaryPoint &

orig

)

Definition at line 159 of file BoundaryPoint.cpp.

BoundaryPoint& doci2DM::BoundaryPoint::operator= ( BoundaryPoint &&  )

default

void BoundaryPoint::Reset_avg_iters

(

)

Reset the avg_iters to high number, so the calculation does not really have a limit

Definition at line 508 of file BoundaryPoint.cpp.

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void BoundaryPoint::ReturnHighWhenBailingOut

(

bool

set

)

Should be stop the main loop when the number of iterations is too high? Set to true to do this. Default to false

Parameters

set	when true, stop main loop when too many iterations

Definition at line 499 of file BoundaryPoint.cpp.

unsigned int BoundaryPoint::Run ( )

virtual

Do an actual calculation: calcalute the energy of the reduced hamiltonian in ham

Implements doci2DM::Method.

Definition at line 234 of file BoundaryPoint.cpp.

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void BoundaryPoint::set_max_iter

(

unsigned int

iters

)

Definition at line 438 of file BoundaryPoint.cpp.

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void BoundaryPoint::set_mazzy

(

double

maz

)

Definition at line 428 of file BoundaryPoint.cpp.

virtual void doci2DM::Method::set_outfile ( std::string  filename )

inlinevirtualinherited

Definition at line 63 of file Method.h.

virtual void doci2DM::Method::set_output ( bool  out )

inlinevirtualinherited

Definition at line 61 of file Method.h.

void BoundaryPoint::set_sigma

(

double

sig

)

Definition at line 433 of file BoundaryPoint.cpp.

void BoundaryPoint::set_tol_en

(

double

tol

)

Definition at line 423 of file BoundaryPoint.cpp.

void BoundaryPoint::set_tol_PD

(

double

tol

)

Definition at line 418 of file BoundaryPoint.cpp.

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void BoundaryPoint::set_use_prev_result

(

bool

new_val

)

Should we use the previous point as a starting point for a new calculation?

Parameters

new_val

when true, use previous point as starting point

Definition at line 469 of file BoundaryPoint.cpp.

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Member Data Documentation

unsigned int doci2DM::BoundaryPoint::avg_iters

private

Definition at line 124 of file BoundaryPoint.h.

double doci2DM::BoundaryPoint::convergence

private

Definition at line 135 of file BoundaryPoint.h.

double doci2DM::BoundaryPoint::D_conv

private

the 3 convergence criteria

Definition at line 135 of file BoundaryPoint.h.

bool doci2DM::Method::do_output

protectedinherited

Definition at line 75 of file Method.h.

double doci2DM::Method::energy

protectedinherited

Definition at line 73 of file Method.h.

std::unique_ptr<TPM> doci2DM::BoundaryPoint::ham

private

Definition at line 106 of file BoundaryPoint.h.

unsigned int doci2DM::BoundaryPoint::iters

private

Definition at line 126 of file BoundaryPoint.h.

int doci2DM::Method::L

protectedinherited

Definition at line 69 of file Method.h.

std::unique_ptr<Lineq> doci2DM::BoundaryPoint::lineq

private

Definition at line 112 of file BoundaryPoint.h.

unsigned int doci2DM::BoundaryPoint::max_iter

private

Definition at line 122 of file BoundaryPoint.h.

double doci2DM::BoundaryPoint::mazzy

private

Definition at line 118 of file BoundaryPoint.h.

int doci2DM::Method::N

protectedinherited

Definition at line 71 of file Method.h.

double doci2DM::BoundaryPoint::nuclrep

private

Definition at line 114 of file BoundaryPoint.h.

std::string doci2DM::Method::outfile

protectedinherited

Definition at line 77 of file Method.h.

double doci2DM::BoundaryPoint::P_conv

private

Definition at line 135 of file BoundaryPoint.h.

bool doci2DM::BoundaryPoint::returnhigh

private

when true, return very high value for the energy if the calculation takes too many iterations

Definition at line 132 of file BoundaryPoint.h.

unsigned int doci2DM::BoundaryPoint::runs

private

Definition at line 127 of file BoundaryPoint.h.

double doci2DM::BoundaryPoint::sigma

private

Definition at line 120 of file BoundaryPoint.h.

double doci2DM::BoundaryPoint::tol_en

private

Definition at line 116 of file BoundaryPoint.h.

double doci2DM::BoundaryPoint::tol_PD

private

Definition at line 116 of file BoundaryPoint.h.

bool doci2DM::BoundaryPoint::useprevresult

private

Definition at line 129 of file BoundaryPoint.h.

std::unique_ptr<SUP> doci2DM::BoundaryPoint::X

private

Definition at line 108 of file BoundaryPoint.h.

std::unique_ptr<SUP> doci2DM::BoundaryPoint::Z

private

Definition at line 110 of file BoundaryPoint.h.

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

• include/BoundaryPoint.h
• BoundaryPoint.cpp