FIRE Class Reference

FIRE method. More...

#include <fire.h>

Inheritance diagram for FIRE:

Collaboration diagram for FIRE:

Public Member Functions
	FIRE (const Parameter &param_in, UnitCell &unit_in)
	~FIRE ()
Public Member Functions inherited from MD_base
	MD_base (const Parameter &param_in, UnitCell &unit_in)
virtual	~MD_base ()

Private Member Functions
void	setup (ModuleESolver::ESolver *p_esolver, const std::string &global_readin_dir)
	init before running md, calculate energy, force, and stress of the initial configuration.
void	first_half (std::ofstream &ofs)
	the first half of equation of motion, update velocities and positions
void	second_half ()
	the second half of equation of motion, update velocities
void	print_md (std::ofstream &ofs, const bool &cal_stress)
	output MD information such as energy, temperature, and pressure
void	restart (const std::string &global_readin_dir)
	restart MD when md_restart is true
void	write_restart (const std::string &global_out_dir)
	write the information into files used for MD restarting
void	check_force (void)
	check the atomic forces converged or not
void	check_fire (void)
	update related parameters

Private Attributes
double	max
	max force
double	alpha_start
	alpha_start begin
double	alpha
	alpha begin
double	finc
	finc begin
double	fdec
	fdec begin
double	f_alpha
	f_alpha
int	n_min
	n_min
double	dt_max
	dt_max
int	negative_count
	Negative count.
double	force_thr
	force convergence threshold in FIRE method

Additional Inherited Members
Public Attributes inherited from MD_base
bool	stop
	MD stop or not.
double	t_current
	current temperature
int	step_
	the MD step finished in current calculation
int	step_rst_
	the MD step finished in previous calculations
int	frozen_freedom_
	the fixed freedom of the system
double *	allmass
	atom mass
ModuleBase::Vector3< double > *	pos
	atom displacements liuyu modify 2023-03-22
ModuleBase::Vector3< double > *	vel
	atom velocity
ModuleBase::Vector3< int > *	ionmbl
	atom is frozen or not
ModuleBase::Vector3< double > *	force
	force of each atom
ModuleBase::matrix	virial
	virial for this lattice
ModuleBase::matrix	stress
	stress for this lattice
double	potential =0.0
	potential energy
double	kinetic
	kinetic energy
Protected Member Functions inherited from MD_base
virtual void	update_pos ()
	perform one step update of pos due to atomic velocity
virtual void	update_vel (const ModuleBase::Vector3< double > *force)
	perform half-step update of vel due to atomic force
Protected Attributes inherited from MD_base
const MD_para &	mdp
	input parameters used in md
UnitCell &	ucell
	unitcell information
double	energy_ =0.0
	total energy of the system
bool	cal_stress
	whether calculate stress
int	my_rank
	MPI rank of the processor.
double	md_dt
	Time increment (hbar/E_hartree)
double	md_tfirst
	Temperature (in Hartree, 1 Hartree ~ 3E5 K)
double	md_tlast
	Target temperature.

Detailed Description

FIRE method.

A MD-based relaxation algorithm, named fast inertial relaxation engine. [Phys. Rev. Lett. 97, 170201 (2006)] It is based on conventional molecular dynamics with additional velocity modifications and adaptive time steps. The MD trajectory will descend to an energy-minimum.

Constructor & Destructor Documentation

FIRE()

FIRE::FIRE	(	const Parameter &	param_in,
		UnitCell &	unit_in
	)

~FIRE()

FIRE::~FIRE

(

)

Member Function Documentation

check_fire()

void FIRE::check_fire ( void  )

private

update related parameters

initial dt_max

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check_force()

void FIRE::check_force ( void  )

private

check the atomic forces converged or not

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first_half()

void FIRE::first_half ( std::ofstream &  ofs )

privatevirtual

the first half of equation of motion, update velocities and positions

Parameters

ofs	determine the output files

Reimplemented from MD_base.

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print_md()

void FIRE::print_md ( std::ofstream &  ofs, const bool &  cal_stress  )

privatevirtual

output MD information such as energy, temperature, and pressure

Parameters

ofs	determine the output files
cal_stress	whether calculate and output stress

Reimplemented from MD_base.

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restart()

void FIRE::restart ( const std::string &  global_readin_dir )

privatevirtual

restart MD when md_restart is true

Parameters

global_readin_dir

directory of files for reading

Reimplemented from MD_base.

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second_half()

void FIRE::second_half ( void  )

privatevirtual

the second half of equation of motion, update velocities

Reimplemented from MD_base.

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setup()

void FIRE::setup ( ModuleESolver::ESolver *  p_esolver, const std::string &  global_readin_dir  )

privatevirtual

init before running md, calculate energy, force, and stress of the initial configuration.

Parameters

p_esolver	the energy solver used in md
global_readin_dir	directory of files for reading

Reimplemented from MD_base.

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write_restart()

void FIRE::write_restart ( const std::string &  global_out_dir )

privatevirtual

write the information into files used for MD restarting

Parameters

global_out_dir

directory of output files

Reimplemented from MD_base.

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Member Data Documentation

alpha

double FIRE::alpha

private

alpha begin

alpha_start

double FIRE::alpha_start

private

alpha_start begin

dt_max

double FIRE::dt_max

private

dt_max

f_alpha

double FIRE::f_alpha

private

f_alpha

fdec

double FIRE::fdec

private

fdec begin

finc

double FIRE::finc

private

finc begin

force_thr

double FIRE::force_thr

private

force convergence threshold in FIRE method

max

double FIRE::max

private

max force

n_min

int FIRE::n_min

private

n_min

negative_count

int FIRE::negative_count

private

Negative count.

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_md/fire.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_md/fire.cpp