Relax Class Reference

#include <relax_sync.h>

Collaboration diagram for Relax:

Public Member Functions
	Relax ()
	~Relax ()
void	init_relax (const int nat_in)
bool	relax_step (UnitCell &ucell, const ModuleBase::matrix &force, const ModuleBase::matrix &stress, const double etot_in)

Private Member Functions
bool	setup_gradient (const UnitCell &ucell, const ModuleBase::matrix &force, const ModuleBase::matrix &stress)
bool	check_line_search ()
void	perform_line_search ()
void	new_direction ()
void	move_cell_ions (UnitCell &ucell, const bool is_new_dir)
void	calculate_gamma ()

Private Attributes
int	istep = 0
int	nat = 0
bool	ltrial = false
double	step_size = 0.0
ModuleBase::matrix	grad_ion
ModuleBase::matrix	grad_cell
ModuleBase::matrix	grad_ion_p
ModuleBase::matrix	grad_cell_p
ModuleBase::matrix	search_dr_ion
ModuleBase::matrix	search_dr_cell
ModuleBase::matrix	search_dr_ion_p
ModuleBase::matrix	search_dr_cell_p
bool	if_cell_moves = false
int	cg_step = 0
double	gamma = 0.0
double	sr_sr = 0.0
double	srp_srp = 0.0
double	gr_gr = 0.0
double	gr_grp = 0.0
double	grp_grp = 0.0
double	gr_sr = 0.0
double	e1ord1 = 0.0
double	e1ord2 = 0.0
double	e2ord = 0.0
double	e2ord2 = 0.0
double	dmove = 0.0
double	dmovel = 0.0
double	dmoveh = 0.0
double	etot = 0.0
double	etot_p = 0.0
double	force_thr_eva = 0.0
bool	brent_done = false
double	fac_force = 0.0
double	fac_stress = 0.0
ModuleBase::Matrix3	latvec_save
Line_Search	ls

Constructor & Destructor Documentation

Relax()

Relax::Relax ( )

inline

~Relax()

Relax::~Relax ( )

inline

Member Function Documentation

calculate_gamma()

void Relax::calculate_gamma ( )

private

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check_line_search()

bool Relax::check_line_search ( )

private

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init_relax()

void Relax::init_relax

(

const int

nat_in

)

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move_cell_ions()

void Relax::move_cell_ions ( UnitCell &  ucell, const bool  is_new_dir  )

private

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new_direction()

void Relax::new_direction ( )

private

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perform_line_search()

void Relax::perform_line_search ( )

private

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relax_step()

bool Relax::relax_step	(	UnitCell &	ucell,
		const ModuleBase::matrix &	force,
		const ModuleBase::matrix &	stress,
		const double	etot_in
	)

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setup_gradient()

bool Relax::setup_gradient ( const UnitCell &  ucell, const ModuleBase::matrix &  force, const ModuleBase::matrix &  stress  )

private

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Member Data Documentation

brent_done

bool Relax::brent_done = false

private

cg_step

int Relax::cg_step = 0

private

dmove

double Relax::dmove = 0.0

private

dmoveh

double Relax::dmoveh = 0.0

private

dmovel

double Relax::dmovel = 0.0

private

e1ord1

double Relax::e1ord1 = 0.0

private

e1ord2

double Relax::e1ord2 = 0.0

private

e2ord

double Relax::e2ord = 0.0

private

e2ord2

double Relax::e2ord2 = 0.0

private

etot

double Relax::etot = 0.0

private

etot_p

double Relax::etot_p = 0.0

private

fac_force

double Relax::fac_force = 0.0

private

fac_stress

double Relax::fac_stress = 0.0

private

force_thr_eva

double Relax::force_thr_eva = 0.0

private

gamma

double Relax::gamma = 0.0

private

gr_gr

double Relax::gr_gr = 0.0

private

gr_grp

double Relax::gr_grp = 0.0

private

gr_sr

double Relax::gr_sr = 0.0

private

grad_cell

ModuleBase::matrix Relax::grad_cell

private

grad_cell_p

ModuleBase::matrix Relax::grad_cell_p

private

grad_ion

ModuleBase::matrix Relax::grad_ion

private

grad_ion_p

ModuleBase::matrix Relax::grad_ion_p

private

grp_grp

double Relax::grp_grp = 0.0

private

if_cell_moves

bool Relax::if_cell_moves = false

private

istep

int Relax::istep = 0

private

latvec_save

ModuleBase::Matrix3 Relax::latvec_save

private

ls

Line_Search Relax::ls

private

ltrial

bool Relax::ltrial = false

private

nat

int Relax::nat = 0

private

search_dr_cell

ModuleBase::matrix Relax::search_dr_cell

private

search_dr_cell_p

ModuleBase::matrix Relax::search_dr_cell_p

private

search_dr_ion

ModuleBase::matrix Relax::search_dr_ion

private

search_dr_ion_p

ModuleBase::matrix Relax::search_dr_ion_p

private

sr_sr

double Relax::sr_sr = 0.0

private

srp_srp

double Relax::srp_srp = 0.0

private

step_size

double Relax::step_size = 0.0

private

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_relax/relax_sync.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_relax/relax_sync.cpp