doci2DM::PotentialReduction Class Reference

#include <PotentialReducation.h>

Inheritance diagram for doci2DM::PotentialReduction:

Collaboration diagram for doci2DM::PotentialReduction:

Public Member Functions
	PotentialReduction (const CheMPS2::Hamiltonian &)
	PotentialReduction (const TPM &)
	PotentialReduction (const PotentialReduction &)
	PotentialReduction (PotentialReduction &&)=default
virtual	~PotentialReduction ()=default
PotentialReduction *	Clone () const
PotentialReduction *	Move ()
PotentialReduction &	operator= (PotentialReduction &&)=default
PotentialReduction &	operator= (const PotentialReduction &)
void	BuildHam (const CheMPS2::Hamiltonian &)
void	BuildHam (const TPM &)
unsigned int	Run ()
double	getFullEnergy () const
void	set_target (double)
void	set_tolerance (double)
void	set_reduction (double)
TPM &	getRDM () const
TPM &	getHam () const
Lineq &	getLineq () const
double	evalEnergy () const
bool	FullyConverged () const
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< TPM >	rdm
std::unique_ptr< Lineq >	lineq
double	nuclrep
double	norm_ham
double	target
double	tolerance
double	reductionfac
double	t

Detailed Description

Definition at line 34 of file PotentialReducation.h.

Constructor & Destructor Documentation

PotentialReduction::PotentialReduction

(

const CheMPS2::Hamiltonian &

hamin

)

Definition at line 34 of file PotentialReduction.cpp.

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PotentialReduction::PotentialReduction

(

const TPM &

hamin

)

Definition at line 55 of file PotentialReduction.cpp.

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PotentialReduction::PotentialReduction

(

const PotentialReduction &

orig

)

Definition at line 76 of file PotentialReduction.cpp.

doci2DM::PotentialReduction::PotentialReduction ( PotentialReduction &&  )

default

virtual doci2DM::PotentialReduction::~PotentialReduction ( )

virtualdefault

Member Function Documentation

void PotentialReduction::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 136 of file PotentialReduction.cpp.

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void PotentialReduction::BuildHam ( const TPM &  hamin )

virtual

Copy the reduced hamiltonian from a TPM object

Parameters

hamin

the TPM object to use

Implements doci2DM::Method.

Definition at line 151 of file PotentialReduction.cpp.

PotentialReduction * PotentialReduction::Clone ( ) const

virtual

Implements doci2DM::Method.

Definition at line 121 of file PotentialReduction.cpp.

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double PotentialReduction::evalEnergy ( ) const

virtual

Give the energy with the current rdm and ham

Returns

the newly evaluated energy

Implements doci2DM::Method.

Definition at line 327 of file PotentialReduction.cpp.

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bool PotentialReduction::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 336 of file PotentialReduction.cpp.

double doci2DM::Method::getEnergy ( ) const

inlineinherited

Definition at line 59 of file Method.h.

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double PotentialReduction::getFullEnergy

(

)

const

Returns

the full energy (with the nuclear replusion part)

Definition at line 288 of file PotentialReduction.cpp.

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

virtual

Implements doci2DM::Method.

Definition at line 318 of file PotentialReduction.cpp.

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doci2DM::Lineq & PotentialReduction::getLineq

(

)

const

Definition at line 313 of file PotentialReduction.cpp.

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

virtual

Implements doci2DM::Method.

Definition at line 308 of file PotentialReduction.cpp.

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PotentialReduction * PotentialReduction::Move ( )

virtual

Implements doci2DM::Method.

Definition at line 126 of file PotentialReduction.cpp.

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PotentialReduction& doci2DM::PotentialReduction::operator= ( PotentialReduction &&  )

default

PotentialReduction & PotentialReduction::operator=

(

const PotentialReduction &

orig

)

Definition at line 97 of file PotentialReduction.cpp.

unsigned int PotentialReduction::Run ( )

virtual

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

Implements doci2DM::Method.

Definition at line 163 of file PotentialReduction.cpp.

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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 PotentialReduction::set_reduction

(

double

red

)

Definition at line 303 of file PotentialReduction.cpp.

void PotentialReduction::set_target

(

double

tar

)

Definition at line 293 of file PotentialReduction.cpp.

void PotentialReduction::set_tolerance

(

double

tol

)

Definition at line 298 of file PotentialReduction.cpp.

Member Data Documentation

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::PotentialReduction::ham

private

Definition at line 82 of file PotentialReducation.h.

int doci2DM::Method::L

protectedinherited

Definition at line 69 of file Method.h.

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

private

Definition at line 86 of file PotentialReducation.h.

int doci2DM::Method::N

protectedinherited

Definition at line 71 of file Method.h.

double doci2DM::PotentialReduction::norm_ham

private

Definition at line 90 of file PotentialReducation.h.

double doci2DM::PotentialReduction::nuclrep

private

Definition at line 88 of file PotentialReducation.h.

std::string doci2DM::Method::outfile

protectedinherited

Definition at line 77 of file Method.h.

std::unique_ptr<TPM> doci2DM::PotentialReduction::rdm

private

Definition at line 84 of file PotentialReducation.h.

double doci2DM::PotentialReduction::reductionfac

private

Definition at line 96 of file PotentialReducation.h.

double doci2DM::PotentialReduction::t

private

Definition at line 98 of file PotentialReducation.h.

double doci2DM::PotentialReduction::target

private

Definition at line 92 of file PotentialReducation.h.

double doci2DM::PotentialReduction::tolerance

private

Definition at line 94 of file PotentialReducation.h.

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

• include/PotentialReducation.h
• PotentialReduction.cpp