simanneal::LocalMinimizer Class Reference

#include <LocalMinimizer.h>

Collaboration diagram for simanneal::LocalMinimizer:

Public Member Functions
	LocalMinimizer (const CheMPS2::Hamiltonian &)
	LocalMinimizer (CheMPS2::Hamiltonian &&)
virtual	~LocalMinimizer ()
int	Minimize (bool dist_choice=false, int start_iters=0)
double	get_energy () const
double	calc_new_energy ()
double	calc_new_energy (const CheMPS2::Hamiltonian &)
void	calc_energy ()
simanneal::UnitaryMatrix &	get_Optimal_Unitary ()
CheMPS2::Hamiltonian &	getHam () const
OrbitalTransform &	getOrbitalTf () const
doci2DM::Method &	getMethod () const
void	UseBoundaryPoint ()
void	UsePotentialReduction ()
doci2DM::PotentialReduction &	getMethod_PR () const
doci2DM::BoundaryPoint &	getMethod_BP () const
std::vector< std::tuple< int, int, double, double > >	scan_orbitals ()
double	get_conv_crit () const
void	set_conv_crit (double)
void	set_conv_steps (int)
int	choose_orbitalpair (std::vector< std::tuple< int, int, double, double >> &)
int	Minimize_noOpt (double stopcrit)
int	Minimize_hybrid ()

Private Attributes
double	conv_crit
	criteria for convergence of the minimizer More...
double	energy
int	conv_steps
	number of steps in convergence area More...
std::unique_ptr< doci2DM::Method >	method
std::unique_ptr< CheMPS2::Hamiltonian >	ham
	Holds the current hamiltonian. More...
std::unique_ptr< simanneal::OrbitalTransform >	orbtrans
	the actual orbital transform More...
std::unique_ptr< simanneal::UnitaryMatrix >	opt_unitary
	the current unitary More...
std::mt19937	mt
	our pseudo-random generator More...
std::vector< int >	allow_irreps
	only rotation within these irreps (if not empty) More...

Detailed Description

Definition at line 44 of file LocalMinimizer.h.

Constructor & Destructor Documentation

simanneal::LocalMinimizer::LocalMinimizer

(

const CheMPS2::Hamiltonian &

mol

)

Parameters

mol	the molecular data to use

Definition at line 45 of file LocalMinimizer.cpp.

simanneal::LocalMinimizer::LocalMinimizer

(

CheMPS2::Hamiltonian &&

mol

)

Definition at line 103 of file LocalMinimizer.cpp.

simanneal::LocalMinimizer::~LocalMinimizer ( )

virtualdefault

Member Function Documentation

void simanneal::LocalMinimizer::calc_energy

(

)

Calculate the energy with the current molecular data

Definition at line 134 of file LocalMinimizer.cpp.

double simanneal::LocalMinimizer::calc_new_energy

(

)

Calculate the energy with the current molecular data

Definition at line 146 of file LocalMinimizer.cpp.

double simanneal::LocalMinimizer::calc_new_energy

(

const CheMPS2::Hamiltonian &

new_ham

)

Definition at line 156 of file LocalMinimizer.cpp.

int simanneal::LocalMinimizer::choose_orbitalpair

(

std::vector< std::tuple< int, int, double, double >> &

orbs

)

Choose a pair of orbitals to rotate over, according to the distribution of their relative energy change.

Parameters

orbs	the list returned by scan_orbitals()

Returns

the index of the pair of orbitals in orbs

Definition at line 439 of file LocalMinimizer.cpp.

double simanneal::LocalMinimizer::get_conv_crit

(

)

const

Definition at line 418 of file LocalMinimizer.cpp.

double simanneal::LocalMinimizer::get_energy

(

)

const

Returns

the real energy (calculated + nuclear repulsion)

Definition at line 125 of file LocalMinimizer.cpp.

simanneal::UnitaryMatrix & simanneal::LocalMinimizer::get_Optimal_Unitary

(

)

Definition at line 164 of file LocalMinimizer.cpp.

CheMPS2::Hamiltonian & simanneal::LocalMinimizer::getHam

(

)

const

Definition at line 169 of file LocalMinimizer.cpp.

doci2DM::Method & simanneal::LocalMinimizer::getMethod

(

)

const

Definition at line 179 of file LocalMinimizer.cpp.

doci2DM::BoundaryPoint & simanneal::LocalMinimizer::getMethod_BP

(

)

const

Return a reference to a BoundaryPoint object. Only works if the actual method is BoundaryPoint. You should always wrap this in a try/catch block and check for a std::bad_cast exception

Returns

BoundaryPoint object of the current method

Definition at line 203 of file LocalMinimizer.cpp.

doci2DM::PotentialReduction & simanneal::LocalMinimizer::getMethod_PR

(

)

const

Return a reference to a PotentialReduction object. Only works if the actual method is PotentialReduction. You should always wrap this in a try/catch block and check for a std::bad_cast exception

Returns

PotentialReduction object of the current method

Definition at line 190 of file LocalMinimizer.cpp.

simanneal::OrbitalTransform & simanneal::LocalMinimizer::getOrbitalTf

(

)

const

Definition at line 174 of file LocalMinimizer.cpp.

int simanneal::LocalMinimizer::Minimize	(	bool	dist_choice = false,
		int	start_iters = 0
	)

Do the local minimization

Parameters

dist_choice	if set to true, we use choose_orbitals to choose which pair of orbitals to use (instead of the lowest one)
start_iters	start number the iterations from this number (defaults to 0)

Definition at line 275 of file LocalMinimizer.cpp.

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int simanneal::LocalMinimizer::Minimize_hybrid

(

)

Combine LocalMinimizer::Minimize and LocalMinimizer::Minimize_noOpt

Definition at line 544 of file LocalMinimizer.cpp.

int simanneal::LocalMinimizer::Minimize_noOpt

(

double

stopcrit

)

Definition at line 462 of file LocalMinimizer.cpp.

std::vector< std::tuple< int, int, double, double > > simanneal::LocalMinimizer::scan_orbitals

(

)

Definition at line 220 of file LocalMinimizer.cpp.

void simanneal::LocalMinimizer::set_conv_crit

(

double

crit

)

Definition at line 423 of file LocalMinimizer.cpp.

void simanneal::LocalMinimizer::set_conv_steps

(

int

steps

)

Definition at line 428 of file LocalMinimizer.cpp.

void simanneal::LocalMinimizer::UseBoundaryPoint

(

)

Definition at line 210 of file LocalMinimizer.cpp.

void simanneal::LocalMinimizer::UsePotentialReduction

(

)

Definition at line 215 of file LocalMinimizer.cpp.

Member Data Documentation

std::vector<int> simanneal::LocalMinimizer::allow_irreps

private

only rotation within these irreps (if not empty)

Definition at line 118 of file LocalMinimizer.h.

double simanneal::LocalMinimizer::conv_crit

private

criteria for convergence of the minimizer

Definition at line 96 of file LocalMinimizer.h.

int simanneal::LocalMinimizer::conv_steps

private

number of steps in convergence area

Definition at line 101 of file LocalMinimizer.h.

double simanneal::LocalMinimizer::energy

private

Definition at line 98 of file LocalMinimizer.h.

std::unique_ptr<CheMPS2::Hamiltonian> simanneal::LocalMinimizer::ham

private

Holds the current hamiltonian.

Definition at line 106 of file LocalMinimizer.h.

std::unique_ptr<doci2DM::Method> simanneal::LocalMinimizer::method

private

Definition at line 103 of file LocalMinimizer.h.

std::mt19937 simanneal::LocalMinimizer::mt

private

our pseudo-random generator

Definition at line 115 of file LocalMinimizer.h.

std::unique_ptr<simanneal::UnitaryMatrix> simanneal::LocalMinimizer::opt_unitary

private

the current unitary

Definition at line 112 of file LocalMinimizer.h.

std::unique_ptr<simanneal::OrbitalTransform> simanneal::LocalMinimizer::orbtrans

private

the actual orbital transform

Definition at line 109 of file LocalMinimizer.h.

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

• include/LocalMinimizer.h
• LocalMinimizer.cpp