doci::LocalMinimizer Class Reference

#include <LocalMinimizer.h>

Public Member Functions
	LocalMinimizer (const doci::Sym_Molecule &)
	LocalMinimizer (doci::Sym_Molecule &&)
virtual	~LocalMinimizer ()
void	Minimize (bool dist_choice=false)
double	get_energy () const
double	calc_new_energy ()
double	calc_new_energy (const doci::Sym_Molecule &)
void	calc_energy ()
simanneal::UnitaryMatrix &	get_Optimal_Unitary ()
doci::Sym_Molecule &	getHam () const
simanneal::OrbitalTransform &	getOrbitalTf () 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 >> &)
const doci::DM2 &	get_DM2 () const
	LocalMinimizer (const doci::Sym_Molecule &)
	LocalMinimizer (doci::Sym_Molecule &&)
virtual	~LocalMinimizer ()
void	Minimize (bool dist_choice=false)
double	get_energy () const
double	calc_new_energy ()
double	calc_new_energy (const doci::Sym_Molecule &)
void	calc_energy ()
simanneal::UnitaryMatrix &	get_Optimal_Unitary ()
doci::Sym_Molecule &	getHam () const
simanneal::OrbitalTransform &	getOrbitalTf () 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 >> &)
const doci::DM2 &	get_DM2 () const

Detailed Description

Definition at line 19 of file LocalMinimizer.h.

Constructor & Destructor Documentation

doci::LocalMinimizer::LocalMinimizer

(

const doci::Sym_Molecule &

mol

)

Parameters

mol	the molecular data to use

Definition at line 19 of file LocalMinimizer.cpp.

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doci::LocalMinimizer::LocalMinimizer

(

doci::Sym_Molecule &&

mol

)

Definition at line 77 of file LocalMinimizer.cpp.

doci::LocalMinimizer::~LocalMinimizer ( )

virtualdefault

doci::LocalMinimizer::LocalMinimizer

(

const doci::Sym_Molecule &

)

doci::LocalMinimizer::LocalMinimizer

(

doci::Sym_Molecule &&

)

virtual doci::LocalMinimizer::~LocalMinimizer ( )

virtual

Member Function Documentation

void doci::LocalMinimizer::calc_energy

(

)

Calculate the energy with the current molecular data

Definition at line 108 of file LocalMinimizer.cpp.

void doci::LocalMinimizer::calc_energy

(

)

double doci::LocalMinimizer::calc_new_energy

(

)

Calculate the energy with the current molecular data

Definition at line 136 of file LocalMinimizer.cpp.

double doci::LocalMinimizer::calc_new_energy

(

)

double doci::LocalMinimizer::calc_new_energy

(

const doci::Sym_Molecule &

)

double doci::LocalMinimizer::calc_new_energy

(

const doci::Sym_Molecule &

new_ham

)

Definition at line 166 of file LocalMinimizer.cpp.

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int doci::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 405 of file LocalMinimizer.cpp.

int doci::LocalMinimizer::choose_orbitalpair

(

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

)

double doci::LocalMinimizer::get_conv_crit

(

)

const

Definition at line 384 of file LocalMinimizer.cpp.

double doci::LocalMinimizer::get_conv_crit

(

)

const

const doci::DM2 & doci::LocalMinimizer::get_DM2

(

)

const

Definition at line 428 of file LocalMinimizer.cpp.

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const doci::DM2& doci::LocalMinimizer::get_DM2

(

)

const

double doci::LocalMinimizer::get_energy

(

)

const

double doci::LocalMinimizer::get_energy

(

)

const

Returns

the real energy (calculated + nuclear repulsion)

Definition at line 99 of file LocalMinimizer.cpp.

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

(

)

Definition at line 196 of file LocalMinimizer.cpp.

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

(

)

doci::Sym_Molecule & doci::LocalMinimizer::getHam

(

)

const

Definition at line 201 of file LocalMinimizer.cpp.

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doci::Sym_Molecule& doci::LocalMinimizer::getHam

(

)

const

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

(

)

const

Definition at line 209 of file LocalMinimizer.cpp.

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

(

)

const

void doci::LocalMinimizer::Minimize

(

bool

dist_choice = false

)

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)

Definition at line 271 of file LocalMinimizer.cpp.

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void doci::LocalMinimizer::Minimize

(

bool

dist_choice = false

)

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

(

)

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

(

)

Definition at line 214 of file LocalMinimizer.cpp.

void doci::LocalMinimizer::set_conv_crit

(

double

crit

)

Definition at line 389 of file LocalMinimizer.cpp.

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void doci::LocalMinimizer::set_conv_crit

(

double

)

void doci::LocalMinimizer::set_conv_steps

(

int

)

void doci::LocalMinimizer::set_conv_steps

(

int

steps

)

Definition at line 394 of file LocalMinimizer.cpp.

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

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