vdw::Vdwd3 Class Reference

#include <vdwd3.h>

Inheritance diagram for vdw::Vdwd3:

Collaboration diagram for vdw::Vdwd3:

Public Member Functions
	Vdwd3 (const UnitCell &unit_in)
	~Vdwd3 ()=default
Vdwd3Parameters &	parameter ()
const Vdwd3Parameters &	parameter () const
Public Member Functions inherited from vdw::Vdw
	Vdw (const UnitCell &unit_in)
virtual	~Vdw ()=default
double	get_energy (bool cal=true)
const std::vector< ModuleBase::Vector3< double > > &	get_force (bool cal=true)
const ModuleBase::Matrix3 &	get_stress (bool cal=true)

Private Member Functions
void	cal_energy () override
void	cal_force () override
void	cal_stress () override
void	init ()
void	set_criteria (double rthr, const std::vector< ModuleBase::Vector3< double > > &lat, std::vector< double > &tau_max)
std::vector< double >	atom_kind ()
void	get_c6 (int iat, int jat, double nci, double ncj, double &c6)
void	pbc_ncoord (std::vector< double > &cn)
void	pbc_three_body (const std::vector< int > &iz, const std::vector< ModuleBase::Vector3< double > > &lat, const std::vector< ModuleBase::Vector3< double > > &xyz, const std::vector< int > &rep_cn, const std::vector< double > &cc6ab, double &eabc)
void	pbc_gdisp (std::vector< ModuleBase::Vector3< double > > &g, ModuleBase::matrix &smearing_sigma)
void	get_dc6_dcnij (int mxci, int mxcj, double cni, double cnj, int izi, int izj, int iat, int jat, double &c6check, double &dc6i, double &dc6j)
int	lin (int i1, int i2)

Private Attributes
Vdwd3Parameters	para_
std::vector< ModuleBase::Vector3< double > >	lat_
std::vector< int >	iz_
std::vector< ModuleBase::Vector3< double > >	xyz_
std::vector< int >	rep_vdw_
std::vector< int >	rep_cn_

Additional Inherited Members
Protected Attributes inherited from vdw::Vdw
const UnitCell &	ucell_
double	energy_ = 0
std::vector< ModuleBase::Vector3< double > >	force_
ModuleBase::Matrix3	stress_

Constructor & Destructor Documentation

Vdwd3()

vdw::Vdwd3::Vdwd3 ( const UnitCell &  unit_in )

inline

~Vdwd3()

vdw::Vdwd3::~Vdwd3 ( )

default

Member Function Documentation

atom_kind()

std::vector< double > vdw::Vdwd3::atom_kind ( )

private

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cal_energy()

void vdw::Vdwd3::cal_energy ( )

overrideprivatevirtual

Implements vdw::Vdw.

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cal_force()

void vdw::Vdwd3::cal_force ( )

overrideprivatevirtual

Implements vdw::Vdw.

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cal_stress()

void vdw::Vdwd3::cal_stress ( )

overrideprivatevirtual

Implements vdw::Vdw.

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get_c6()

void vdw::Vdwd3::get_c6 ( int  iat, int  jat, double  nci, double  ncj, double &  c6  )

private

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get_dc6_dcnij()

void vdw::Vdwd3::get_dc6_dcnij ( int  mxci, int  mxcj, double  cni, double  cnj, int  izi, int  izj, int  iat, int  jat, double &  c6check, double &  dc6i, double &  dc6j  )

private

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init()

void vdw::Vdwd3::init ( )

private

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lin()

int vdw::Vdwd3::lin ( int  i1, int  i2  )

inlineprivate

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parameter() [1/2]

Vdwd3Parameters & vdw::Vdwd3::parameter ( )

inline

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parameter() [2/2]

const Vdwd3Parameters & vdw::Vdwd3::parameter ( ) const

inline

pbc_gdisp()

void vdw::Vdwd3::pbc_gdisp ( std::vector< ModuleBase::Vector3< double > > &  g, ModuleBase::matrix &  smearing_sigma  )

private

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pbc_ncoord()

void vdw::Vdwd3::pbc_ncoord ( std::vector< double > &  cn )

private

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pbc_three_body()

void vdw::Vdwd3::pbc_three_body ( const std::vector< int > &  iz, const std::vector< ModuleBase::Vector3< double > > &  lat, const std::vector< ModuleBase::Vector3< double > > &  xyz, const std::vector< int > &  rep_cn, const std::vector< double > &  cc6ab, double &  eabc  )

private

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set_criteria()

void vdw::Vdwd3::set_criteria ( double  rthr, const std::vector< ModuleBase::Vector3< double > > &  lat, std::vector< double > &  tau_max  )

private

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Member Data Documentation

iz_

std::vector<int> vdw::Vdwd3::iz_

private

lat_

std::vector<ModuleBase::Vector3<double> > vdw::Vdwd3::lat_

private

para_

Vdwd3Parameters vdw::Vdwd3::para_

private

rep_cn_

std::vector<int> vdw::Vdwd3::rep_cn_

private

rep_vdw_

std::vector<int> vdw::Vdwd3::rep_vdw_

private

xyz_

std::vector<ModuleBase::Vector3<double> > vdw::Vdwd3::xyz_

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_hamilt/module_vdw/vdwd3.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/vdwd3.cpp