doci::SimulatedAnnealing Class Reference

#include <SimulatedAnnealing.h>

Public Member Functions
	SimulatedAnnealing (doci::Sym_Molecule &)
	SimulatedAnnealing (doci::Sym_Molecule &&)
virtual	~SimulatedAnnealing ()
bool	accept_function (double)
void	optimize ()
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)
doci::DOCIHamiltonian &	getHam () const
doci::Sym_Molecule &	getMol () const
simanneal::OrbitalTransform &	getOrbitaltf () const
	SimulatedAnnealing (doci::Sym_Molecule &)
	SimulatedAnnealing (doci::Sym_Molecule &&)
virtual	~SimulatedAnnealing ()
bool	accept_function (double)
void	optimize ()
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)
doci::DOCIHamiltonian &	getHam () const
doci::Sym_Molecule &	getMol () const
simanneal::OrbitalTransform &	getOrbitaltf () const

Detailed Description

Definition at line 16 of file SimulatedAnnealing.h.

Constructor & Destructor Documentation

doci::SimulatedAnnealing::SimulatedAnnealing

(

doci::Sym_Molecule &

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 21 of file SimulatedAnnealing.cpp.

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doci::SimulatedAnnealing::SimulatedAnnealing

(

doci::Sym_Molecule &&

mol

)

Definition at line 38 of file SimulatedAnnealing.cpp.

doci::SimulatedAnnealing::~SimulatedAnnealing ( )

virtualdefault

doci::SimulatedAnnealing::SimulatedAnnealing

(

doci::Sym_Molecule &

)

doci::SimulatedAnnealing::SimulatedAnnealing

(

doci::Sym_Molecule &&

)

virtual doci::SimulatedAnnealing::~SimulatedAnnealing ( )

virtual

Member Function Documentation

bool doci::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 90 of file SimulatedAnnealing.cpp.

bool doci::SimulatedAnnealing::accept_function

(

double

)

void doci::SimulatedAnnealing::calc_energy

(

)

Calculate the energy with the current molecular data

Definition at line 112 of file SimulatedAnnealing.cpp.

void doci::SimulatedAnnealing::calc_energy

(

)

double doci::SimulatedAnnealing::calc_new_energy

(

)

Calculate the energy with the current molecular data

Definition at line 123 of file SimulatedAnnealing.cpp.

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double doci::SimulatedAnnealing::calc_new_energy

(

)

double doci::SimulatedAnnealing::get_energy

(

)

const

double doci::SimulatedAnnealing::get_energy

(

)

const

Returns

the real energy (calculated + nuclear repulsion)

Definition at line 60 of file SimulatedAnnealing.cpp.

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doci::DOCIHamiltonian & doci::SimulatedAnnealing::getHam

(

)

const

Definition at line 234 of file SimulatedAnnealing.cpp.

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doci::DOCIHamiltonian& doci::SimulatedAnnealing::getHam

(

)

const

doci::Sym_Molecule& doci::SimulatedAnnealing::getMol

(

)

const

doci::Sym_Molecule& doci::SimulatedAnnealing::getMol

(

)

const

simanneal::OrbitalTransform& doci::SimulatedAnnealing::getOrbitaltf

(

)

const

simanneal::OrbitalTransform & doci::SimulatedAnnealing::getOrbitaltf

(

)

const

Definition at line 239 of file SimulatedAnnealing.cpp.

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void doci::SimulatedAnnealing::optimize

(

)

Do the simulated annealing

Definition at line 139 of file SimulatedAnnealing.cpp.

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void doci::SimulatedAnnealing::optimize

(

)

void doci::SimulatedAnnealing::Set_delta_angle

(

double

)

void doci::SimulatedAnnealing::Set_delta_angle

(

double

delta_angle

)

Definition at line 70 of file SimulatedAnnealing.cpp.

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void doci::SimulatedAnnealing::Set_delta_temp

(

double

)

void doci::SimulatedAnnealing::Set_delta_temp

(

double

delta_temp

)

Definition at line 80 of file SimulatedAnnealing.cpp.

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void doci::SimulatedAnnealing::Set_max_angle

(

double

)

void doci::SimulatedAnnealing::Set_max_angle

(

double

max_angle

)

Definition at line 65 of file SimulatedAnnealing.cpp.

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void doci::SimulatedAnnealing::Set_start_temp

(

double

start_temp

)

Definition at line 75 of file SimulatedAnnealing.cpp.

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void doci::SimulatedAnnealing::Set_start_temp

(

double

)

---

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

• DOCI-Exact/include/SimulatedAnnealing.h
• DOCI-Exact/SimulatedAnnealing.cpp