ModuleESolver::ESolver_LJ Class Reference

#include <esolver_lj.h>

Inheritance diagram for ModuleESolver::ESolver_LJ:

Collaboration diagram for ModuleESolver::ESolver_LJ:

Public Member Functions
	ESolver_LJ ()
void	before_all_runners (UnitCell &ucell, const Input_para &inp) override
	initialize the energy solver by using input parameters and cell modules
void	runner (UnitCell &cell, const int istep) override
	run energy solver
double	cal_energy () override
	calculate total energy of a given system
void	cal_force (UnitCell &ucell, ModuleBase::matrix &force) override
	calcualte forces for the atoms in the given cell
void	cal_stress (UnitCell &ucell, ModuleBase::matrix &stress) override
	calcualte stress of given cell
void	after_all_runners (UnitCell &ucell) override
	perform post processing calculations
Public Member Functions inherited from ModuleESolver::ESolver
	ESolver ()
virtual	~ESolver ()
virtual void	others (UnitCell &ucell, const int istep)

Private Member Functions
double	LJ_energy (const double &d, const int &i, const int &j)
ModuleBase::Vector3< double >	LJ_force (const ModuleBase::Vector3< double > &dr, const int &i, const int &j)
void	LJ_virial (const ModuleBase::Vector3< double > &force, const ModuleBase::Vector3< double > &dtau)
void	rcut_search_radius (const int &ntype, const std::vector< double > &rcut)
void	set_c6_c12 (const int &ntype, const int &rule, const std::vector< double > &epsilon, const std::vector< double > &sigma)
void	cal_en_shift (const int &ntype, const bool &is_shift)

Private Attributes
double	search_radius =-1.0
ModuleBase::matrix	lj_rcut
ModuleBase::matrix	lj_c12
ModuleBase::matrix	lj_c6
ModuleBase::matrix	en_shift
double	lj_potential =0.0
ModuleBase::matrix	lj_force
ModuleBase::matrix	lj_virial

Additional Inherited Members
Public Attributes inherited from ModuleESolver::ESolver
bool	conv_esolver = true
std::string	classname

Constructor & Destructor Documentation

ESolver_LJ()

ModuleESolver::ESolver_LJ::ESolver_LJ ( )

inline

Member Function Documentation

after_all_runners()

void ModuleESolver::ESolver_LJ::after_all_runners ( UnitCell &  ucell )

overridevirtual

perform post processing calculations

Implements ModuleESolver::ESolver.

before_all_runners()

void ModuleESolver::ESolver_LJ::before_all_runners ( UnitCell &  ucell, const Input_para &  inp  )

overridevirtual

initialize the energy solver by using input parameters and cell modules

Implements ModuleESolver::ESolver.

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cal_en_shift()

void ModuleESolver::ESolver_LJ::cal_en_shift ( const int &  ntype, const bool &  is_shift  )

private

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cal_energy()

double ModuleESolver::ESolver_LJ::cal_energy ( )

overridevirtual

calculate total energy of a given system

Implements ModuleESolver::ESolver.

cal_force()

void ModuleESolver::ESolver_LJ::cal_force ( UnitCell &  ucell, ModuleBase::matrix &  force  )

overridevirtual

calcualte forces for the atoms in the given cell

Implements ModuleESolver::ESolver.

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cal_stress()

void ModuleESolver::ESolver_LJ::cal_stress ( UnitCell &  ucell, ModuleBase::matrix &  stress  )

overridevirtual

calcualte stress of given cell

Implements ModuleESolver::ESolver.

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LJ_energy()

double ModuleESolver::ESolver_LJ::LJ_energy ( const double &  d, const int &  i, const int &  j  )

private

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LJ_force()

ModuleBase::Vector3< double > ModuleESolver::ESolver_LJ::LJ_force ( const ModuleBase::Vector3< double > &  dr, const int &  i, const int &  j  )

private

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LJ_virial()

void ModuleESolver::ESolver_LJ::LJ_virial ( const ModuleBase::Vector3< double > &  force, const ModuleBase::Vector3< double > &  dtau  )

private

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rcut_search_radius()

void ModuleESolver::ESolver_LJ::rcut_search_radius ( const int &  ntype, const std::vector< double > &  rcut  )

private

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runner()

void ModuleESolver::ESolver_LJ::runner ( UnitCell &  cell, const int  istep  )

overridevirtual

run energy solver

Implements ModuleESolver::ESolver.

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set_c6_c12()

void ModuleESolver::ESolver_LJ::set_c6_c12 ( const int &  ntype, const int &  rule, const std::vector< double > &  epsilon, const std::vector< double > &  sigma  )

private

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Member Data Documentation

en_shift

ModuleBase::matrix ModuleESolver::ESolver_LJ::en_shift

private

lj_c12

ModuleBase::matrix ModuleESolver::ESolver_LJ::lj_c12

private

lj_c6

ModuleBase::matrix ModuleESolver::ESolver_LJ::lj_c6

private

lj_force

ModuleBase::matrix ModuleESolver::ESolver_LJ::lj_force

private

lj_potential

double ModuleESolver::ESolver_LJ::lj_potential =0.0

private

lj_rcut

ModuleBase::matrix ModuleESolver::ESolver_LJ::lj_rcut

private

lj_virial

ModuleBase::matrix ModuleESolver::ESolver_LJ::lj_virial

private

search_radius

double ModuleESolver::ESolver_LJ::search_radius =-1.0

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_esolver/esolver_lj.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_esolver/esolver_lj.cpp