Lattice_Change_CG Class Reference

#include <lattice_change_cg.h>

Collaboration diagram for Lattice_Change_CG:

Public Member Functions
	Lattice_Change_CG ()
	~Lattice_Change_CG ()
void	allocate (void)
void	start (UnitCell &ucell, const ModuleBase::matrix &stress_in, const double &etot)

Private Member Functions
void	setup_cg_grad (double *grad, const double *grad0, double *cg_grad, const double *cg_grad0, const int &ncggrad, int &flag)
void	setup_move (double *move, double *cg_gradn, const double &trust_radius)
void	Brent (double &fa, double &fb, double &fc, double &xa, double &xb, double &xc, double &best_x, double &xpt)
void	f_cal (const double *g0, const double *g1, const int &dim, double &f_value)
void	third_order (const double &e0, const double &e1, const double &fa, const double &fb, const double x, double &best_x)

Private Attributes
double *	lat0
double *	grad0
double *	cg_grad0
double *	move0
double	e0 =0.0

Constructor & Destructor Documentation

Lattice_Change_CG()

Lattice_Change_CG::Lattice_Change_CG

(

)

• Tested Functions:
  • Lattice_Change_Methods::allocate()
  • Lattice_Change_Methods::cal_lattice_change()
  • Lattice_Change_Methods::get_converged()
  • Lattice_Change_Methods::get_ediff()
  • Lattice_Change_Methods::get_largest_grad()

~Lattice_Change_CG()

Lattice_Change_CG::~Lattice_Change_CG

(

)

Member Function Documentation

allocate()

void Lattice_Change_CG::allocate

(

void

)

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Brent()

void Lattice_Change_CG::Brent ( double &  fa, double &  fb, double &  fc, double &  xa, double &  xb, double &  xc, double &  best_x, double &  xpt  )

private

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f_cal()

void Lattice_Change_CG::f_cal ( const double *  g0, const double *  g1, const int &  dim, double &  f_value  )

private

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setup_cg_grad()

void Lattice_Change_CG::setup_cg_grad ( double *  grad, const double *  grad0, double *  cg_grad, const double *  cg_grad0, const int &  ncggrad, int &  flag  )

private

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setup_move()

void Lattice_Change_CG::setup_move ( double *  move, double *  cg_gradn, const double &  trust_radius  )

private

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start()

void Lattice_Change_CG::start	(	UnitCell &	ucell,
		const ModuleBase::matrix &	stress_in,
		const double &	etot
	)

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third_order()

void Lattice_Change_CG::third_order ( const double &  e0, const double &  e1, const double &  fa, const double &  fb, const double  x, double &  best_x  )

private

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Member Data Documentation

cg_grad0

double* Lattice_Change_CG::cg_grad0

private

e0

double Lattice_Change_CG::e0 =0.0

private

grad0

double* Lattice_Change_CG::grad0

private

lat0

double* Lattice_Change_CG::lat0

private

move0

double* Lattice_Change_CG::move0

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/lattice_change_cg.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_relax/lattice_change_cg.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_relax/test/lattice_change_methods_test.cpp