#include <msst.h>

Inheritance diagram for MSST:

Collaboration diagram for MSST:

Public Member Functions
	MSST (const Parameter &param_in, UnitCell &unit_in)

	~MSST ()

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	write_restart (const std::string &global_out_dir)
	write the information into files used for MD restarting

void	restart (const std::string &global_readin_dir)
	restart MD when md_restart is true

double	vel_sum ()
	get the sum of square of velocities

void	rescale (std::ofstream &ofs, const double &volume)
	rescale the lattice and velocities

void	propagate_vel (void)
	propagate atomic velocities

void	propagate_voldot (void)
	propagate the volume change rate

Private Attributes
ModuleBase::Vector3< double > *	old_v
	old atomic velocities

ModuleBase::Vector3< double >	dilation
	dilation scale

ModuleBase::Vector3< double >	omega
	time derivative of volume

double	p0
	initial pressure

double	v0
	initial volume

double	e0
	initial energy

double	totmass
	total mass of the cell

double	lag_pos
	Lagrangian location of cell.

double	vsum
	sum over v^2

double	msst_vel
	shock msst_vel (\AA/fs)

double	msst_qmass
	cell mass-like parameter (mass^2/length^4)

double	msst_vis
	artificial msst_vis (mass/length/time)

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

MSST method.

Multi-Scale Shock Technique (MSST) integration [Phys. Rev. Lett. 90, 235503 (2003)] update positions and velocities each timestep to mimic a compressive shock wave passing over the system. The MSST varies the cell volume and temperature to restrain the system to the shock Hugoniot and the Rayleigh line. These restraints correspond to the macroscopic conservation laws dictated by a shock front.

Constructor & Destructor Documentation

◆ MSST()

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

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◆ ~MSST()

MSST::~MSST ( )

Member Function Documentation

◆ first_half()

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

privatevirtual

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

Parameters

ofs	determine the output files

propagate the time derivative of volume 1/2 step

save the velocities

propagate velocity sum 1/2 step by temporarily propagating the velocities

reset the velocities

propagate velocities 1/2 step using the new velocity sum

propagate volume 1/2 step

rescale positions and change box size

propagate atom positions 1 time step

propagate volume 1/2 step

rescale positions and change box size

Reimplemented from MD_base.

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◆ print_md()

void MSST::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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◆ propagate_vel()

void MSST::propagate_vel ( void )

private

propagate atomic velocities

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◆ propagate_voldot()

void MSST::propagate_voldot ( void )

private

propagate the volume change rate

prevent the increase of volume

avoid singularity at B = 0 with Taylor expansion

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◆ rescale()

void MSST::rescale	(	std::ofstream &	ofs,
		const double &	volume
	)

private

rescale the lattice and velocities

Parameters

ofs	determine the output files
volume	the current cell volume

rescale velocity

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◆ restart()

void MSST::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 MSST::second_half ( void )

privatevirtual

the second half of equation of motion, update velocities

propagate velocities 1/2 step

propagate the time derivative of volume 1/2 step

calculate Lagrangian position

Reimplemented from MD_base.

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◆ setup()

void MSST::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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◆ vel_sum()

double MSST::vel_sum ( )

private

get the sum of square of velocities

Returns: the sum of square of velocities

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◆ write_restart()

void MSST::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

◆ dilation

ModuleBase::Vector3<double> MSST::dilation

private

dilation scale

◆ e0

double MSST::e0

private

initial energy

◆ lag_pos

double MSST::lag_pos

private

Lagrangian location of cell.

◆ msst_qmass

double MSST::msst_qmass

private

cell mass-like parameter (mass^2/length^4)

◆ msst_vel

double MSST::msst_vel

private

shock msst_vel (\AA/fs)

◆ msst_vis

double MSST::msst_vis

private

artificial msst_vis (mass/length/time)

◆ old_v

ModuleBase::Vector3<double>* MSST::old_v

private

old atomic velocities

◆ omega

ModuleBase::Vector3<double> MSST::omega

private

time derivative of volume

◆ p0

double MSST::p0

private

initial pressure

◆ totmass

double MSST::totmass

private

total mass of the cell

◆ v0

double MSST::v0

private

initial volume

◆ vsum

double MSST::vsum

private

sum over v^2

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

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

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ MSST()

◆ ~MSST()

Member Function Documentation

◆ first_half()

◆ print_md()

◆ propagate_vel()

◆ propagate_voldot()

◆ rescale()

◆ restart()

◆ second_half()

◆ setup()

◆ vel_sum()

◆ write_restart()

Member Data Documentation

◆ dilation

◆ e0

◆ lag_pos

◆ msst_qmass

◆ msst_vel

◆ msst_vis

◆ old_v

◆ omega

◆ p0

◆ totmass

◆ v0

◆ vsum