Relax_old Class Reference

#include <relax_nsync.h>

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Public Member Functions
void	init_relax (const int &natom)
bool	relax_step (const int &istep, const double &energy, UnitCell &ucell, ModuleBase::matrix force, ModuleBase::matrix stress, int &force_step, int &stress_step)

Private Member Functions
bool	if_do_relax (const UnitCell &ucell)
bool	if_do_cellrelax (const UnitCell &ucell)
bool	do_relax (const int &istep, const ModuleBase::matrix &ionic_force, const double &total_energy, UnitCell &ucell, int &jstep)
bool	do_cellrelax (const int &istep, const int &stress_step, const ModuleBase::matrix &stress, const double &total_energy, UnitCell &ucell)

Private Attributes
Ions_Move_Methods	IMM
Lattice_Change_Methods	LCM

Member Function Documentation

do_cellrelax()

bool Relax_old::do_cellrelax ( const int &  istep, const int &  stress_step, const ModuleBase::matrix &  stress, const double &  total_energy, UnitCell &  ucell  )

private

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do_relax()

bool Relax_old::do_relax ( const int &  istep, const ModuleBase::matrix &  ionic_force, const double &  total_energy, UnitCell &  ucell, int &  jstep  )

private

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if_do_cellrelax()

bool Relax_old::if_do_cellrelax ( const UnitCell &  ucell )

private

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if_do_relax()

bool Relax_old::if_do_relax ( const UnitCell &  ucell )

private

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init_relax()

void Relax_old::init_relax

(

const int &

natom

)

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relax_step()

bool Relax_old::relax_step	(	const int &	istep,
		const double &	energy,
		UnitCell &	ucell,
		ModuleBase::matrix	force,
		ModuleBase::matrix	stress,
		int &	force_step,
		int &	stress_step
	)

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Member Data Documentation

IMM

Ions_Move_Methods Relax_old::IMM

private

LCM

Lattice_Change_Methods Relax_old::LCM

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