simanneal::SimulatedAnnealing Class Reference

#include <SimulatedAnnealing.h>

Collaboration diagram for simanneal::SimulatedAnnealing:

Public Member Functions
	SimulatedAnnealing (const CheMPS2::Hamiltonian &)
	SimulatedAnnealing (CheMPS2::Hamiltonian &&)
virtual	~SimulatedAnnealing ()
bool	accept_function (double)
void	optimize ()
void	optimize_mpi ()
double	calc_new_energy ()
void	calc_energy ()
double	get_energy () const
void	Set_max_angle (double)
void	Set_delta_angle (double)
void	Set_start_temp (double)
void	Set_delta_temp (double)
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

Private Attributes
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...
double	energy
	energy of current iteration More...
double	start_temp
	the start temperatur More...
double	delta_temp
	the change in temperatur between steps More...
double	delta_angle
	the change in the angle allows in steps More...
double	max_angle
	the maximum allows angle More...
unsigned int	steps
	the number of steps done More...
unsigned int	max_steps
	max number of steps More...
double	cur_temp
	current temperature More...
unsigned int	unaccepted
	number of unaccepted steps More...
bool	stop_running
	bool to indicate if we should quite the optimalisation More...
std::random_device	rd
	the real random input (hopefully) More...
std::mt19937_64	mt
	our pseudo-random generator More...

Detailed Description

Definition at line 42 of file SimulatedAnnealing.h.

Constructor & Destructor Documentation

simanneal::SimulatedAnnealing::SimulatedAnnealing

(

const CheMPS2::Hamiltonian &

mol

)

You still need to set the max_angle, delta_angle, start_temp and delta_temp after creating the object.

Parameters

mol	the molecular data to use

Definition at line 46 of file SimulatedAnnealing.cpp.

simanneal::SimulatedAnnealing::SimulatedAnnealing

(

CheMPS2::Hamiltonian &&

mol

)

Definition at line 67 of file SimulatedAnnealing.cpp.

simanneal::SimulatedAnnealing::~SimulatedAnnealing ( )

virtualdefault

Member Function Documentation

bool simanneal::SimulatedAnnealing::accept_function

(

double

e_new

)

Decide wether or not to accept the new energy

Parameters

e_new

the new energy

Returns

accept or not

Definition at line 123 of file SimulatedAnnealing.cpp.

void simanneal::SimulatedAnnealing::calc_energy

(

)

Calculate the energy with the current molecular data

Definition at line 145 of file SimulatedAnnealing.cpp.

double simanneal::SimulatedAnnealing::calc_new_energy

(

)

Calculate the energy with the current molecular data

Definition at line 157 of file SimulatedAnnealing.cpp.

double simanneal::SimulatedAnnealing::get_energy

(

)

const

Returns

the real energy (calculated + nuclear repulsion)

Definition at line 93 of file SimulatedAnnealing.cpp.

simanneal::UnitaryMatrix & simanneal::SimulatedAnnealing::get_Optimal_Unitary

(

)

Definition at line 281 of file SimulatedAnnealing.cpp.

CheMPS2::Hamiltonian & simanneal::SimulatedAnnealing::getHam

(

)

const

Definition at line 286 of file SimulatedAnnealing.cpp.

doci2DM::Method & simanneal::SimulatedAnnealing::getMethod

(

)

const

Definition at line 296 of file SimulatedAnnealing.cpp.

doci2DM::BoundaryPoint & simanneal::SimulatedAnnealing::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 320 of file SimulatedAnnealing.cpp.

doci2DM::PotentialReduction & simanneal::SimulatedAnnealing::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 307 of file SimulatedAnnealing.cpp.

simanneal::OrbitalTransform & simanneal::SimulatedAnnealing::getOrbitalTf

(

)

const

Definition at line 291 of file SimulatedAnnealing.cpp.

void simanneal::SimulatedAnnealing::optimize

(

)

Do the simulated annealing

Definition at line 170 of file SimulatedAnnealing.cpp.

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void simanneal::SimulatedAnnealing::optimize_mpi

(

)

Definition at line 337 of file SimulatedAnnealing.cpp.

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void simanneal::SimulatedAnnealing::Set_delta_angle

(

double

delta_angle

)

Definition at line 103 of file SimulatedAnnealing.cpp.

void simanneal::SimulatedAnnealing::Set_delta_temp

(

double

delta_temp

)

Definition at line 113 of file SimulatedAnnealing.cpp.

void simanneal::SimulatedAnnealing::Set_max_angle

(

double

max_angle

)

Definition at line 98 of file SimulatedAnnealing.cpp.

void simanneal::SimulatedAnnealing::Set_start_temp

(

double

start_temp

)

Definition at line 108 of file SimulatedAnnealing.cpp.

void simanneal::SimulatedAnnealing::UseBoundaryPoint

(

)

Definition at line 327 of file SimulatedAnnealing.cpp.

void simanneal::SimulatedAnnealing::UsePotentialReduction

(

)

Definition at line 332 of file SimulatedAnnealing.cpp.

Member Data Documentation

double simanneal::SimulatedAnnealing::cur_temp

private

current temperature

Definition at line 116 of file SimulatedAnnealing.h.

double simanneal::SimulatedAnnealing::delta_angle

private

the change in the angle allows in steps

Definition at line 107 of file SimulatedAnnealing.h.

double simanneal::SimulatedAnnealing::delta_temp

private

the change in temperatur between steps

Definition at line 105 of file SimulatedAnnealing.h.

double simanneal::SimulatedAnnealing::energy

private

energy of current iteration

Definition at line 101 of file SimulatedAnnealing.h.

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

private

Holds the current hamiltonian.

Definition at line 92 of file SimulatedAnnealing.h.

double simanneal::SimulatedAnnealing::max_angle

private

the maximum allows angle

Definition at line 109 of file SimulatedAnnealing.h.

unsigned int simanneal::SimulatedAnnealing::max_steps

private

max number of steps

Definition at line 113 of file SimulatedAnnealing.h.

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

private

Definition at line 89 of file SimulatedAnnealing.h.

std::mt19937_64 simanneal::SimulatedAnnealing::mt

private

our pseudo-random generator

Definition at line 127 of file SimulatedAnnealing.h.

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

private

the current unitary

Definition at line 98 of file SimulatedAnnealing.h.

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

private

the actual orbital transform

Definition at line 95 of file SimulatedAnnealing.h.

std::random_device simanneal::SimulatedAnnealing::rd

private

the real random input (hopefully)

Definition at line 125 of file SimulatedAnnealing.h.

double simanneal::SimulatedAnnealing::start_temp

private

the start temperatur

Definition at line 103 of file SimulatedAnnealing.h.

unsigned int simanneal::SimulatedAnnealing::steps

private

the number of steps done

Definition at line 111 of file SimulatedAnnealing.h.

bool simanneal::SimulatedAnnealing::stop_running

private

bool to indicate if we should quite the optimalisation

Definition at line 122 of file SimulatedAnnealing.h.

unsigned int simanneal::SimulatedAnnealing::unaccepted

private

number of unaccepted steps

Definition at line 119 of file SimulatedAnnealing.h.

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

• include/SimulatedAnnealing.h
• SimulatedAnnealing.cpp