vdw::Vdw Class Reference

#include <vdw.h>

Inheritance diagram for vdw::Vdw:

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Public Member Functions
	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)

Protected Member Functions
virtual void	cal_energy ()=0
virtual void	cal_force ()=0
virtual void	cal_stress ()=0

Protected Attributes
const UnitCell &	ucell_
double	energy_ = 0
std::vector< ModuleBase::Vector3< double > >	force_
ModuleBase::Matrix3	stress_

Constructor & Destructor Documentation

Vdw()

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

inline

~Vdw()

virtual vdw::Vdw::~Vdw ( )

virtualdefault

Member Function Documentation

cal_energy()

virtual void vdw::Vdw::cal_energy ( )

protectedpure virtual

Implemented in vdw::Vdwd2, and vdw::Vdwd3.

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cal_force()

virtual void vdw::Vdw::cal_force ( )

protectedpure virtual

Implemented in vdw::Vdwd2, and vdw::Vdwd3.

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cal_stress()

virtual void vdw::Vdw::cal_stress ( )

protectedpure virtual

Implemented in vdw::Vdwd2, and vdw::Vdwd3.

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get_energy()

double vdw::Vdw::get_energy ( bool  cal = true )

inline

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get_force()

const std::vector< ModuleBase::Vector3< double > > & vdw::Vdw::get_force ( bool  cal = true )

inline

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get_stress()

const ModuleBase::Matrix3 & vdw::Vdw::get_stress ( bool  cal = true )

inline

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Member Data Documentation

energy_

double vdw::Vdw::energy_ = 0

protected

force_

std::vector<ModuleBase::Vector3<double> > vdw::Vdw::force_

protected

stress_

ModuleBase::Matrix3 vdw::Vdw::stress_

protected

ucell_

const UnitCell& vdw::Vdw::ucell_

protected

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/vdw.h