#include <vdwd3_parameters.h>

Inheritance diagram for vdw::Vdwd3Parameters:

Collaboration diagram for vdw::Vdwd3Parameters:

Public Member Functions
	Vdwd3Parameters ()

	~Vdwd3Parameters ()=default

void	initial_parameters (const std::string &xc, const Input_para &input, std::ofstream *plog=nullptr)
	initialize the parameter by either input (from user setting) or autoset by dft XC

const std::string &	version () const

bool	abc () const

double	rthr2 () const

double	cn_thr2 () const

double	s6 () const

double	rs6 () const

double	s18 () const

double	rs18 () const

const std::vector< int > &	mxc () const

const std::vector< std::vector< std::vector< std::vector< std::vector< double > > > > > &	c6ab () const

const std::vector< double > &	r2r4 () const

const std::vector< double > &	rcov ()

const std::vector< std::vector< double > > &	r0ab ()

double	k1 () const

double	k2 () const

double	k3 () const

double	alp6 () const

double	alp8 () const

double	alp10 () const

Public Member Functions inherited from vdw::VdwParameters
	VdwParameters ()=default

virtual	~VdwParameters ()=default

const std::string &	model () const

const ModuleBase::Vector3< int > &	period () const

Private Member Functions
void	init_C6 ()

void	init_r2r4 ()

void	init_rcov ()

void	init_r0ab ()

int	limit (int &i)

Static Private Member Functions
static void	_vdwd3_autoset_xcparam (const std::string &xc_in, const std::string &d3method, const std::string &s6_in, const std::string &s8_in, const std::string &a1_in, const std::string &a2_in, double &s6, double &s8, double &a1, double &a2, std::ofstream *plog=nullptr)
	Get DFT-D3 parameters. If if there are parameters defined, then it will overwrite the search result. If all parameters are defined already by user, then search will not performed.

static std::string	_vdwd3_xcname (const std::string &xcpattern)

Private Attributes
std::string	version_

bool	abc_ =false

double	rthr2_ =0.0

double	cn_thr2_ =0.0

double	s6_ =0.0

double	rs6_ =0.0

double	s18_ =0.0

double	rs18_ =0.0

std::vector< int >	mxc_

std::vector< std::vector< std::vector< std::vector< std::vector< double > > > > >	c6ab_

std::vector< double >	r2r4_

std::vector< double >	rcov_

std::vector< std::vector< double > >	r0ab_

Static Private Attributes
static constexpr size_t	max_elem_ = 94

static constexpr double	k1_ = 16.0

static constexpr double	k2_ = 4.0 / 3.0

static constexpr double	k3_ = -4.0

static constexpr double	alp6_ = 14.0

static constexpr double	alp8_ = alp6_ + 2

static constexpr double	alp10_ = alp8_ + 2

Additional Inherited Members
Protected Attributes inherited from vdw::VdwParameters
std::string	model_

ModuleBase::Vector3< int >	period_

Constructor & Destructor Documentation

◆ Vdwd3Parameters()

vdw::Vdwd3Parameters::Vdwd3Parameters ( )

inline

◆ ~Vdwd3Parameters()

vdw::Vdwd3Parameters::~Vdwd3Parameters ( )

default

Member Function Documentation

◆ _vdwd3_autoset_xcparam()

void vdw::Vdwd3Parameters::_vdwd3_autoset_xcparam	(	const std::string &	xc_in,
		const std::string &	d3method,
		const std::string &	s6_in,
		const std::string &	s8_in,
		const std::string &	a1_in,
		const std::string &	a2_in,
		double &	s6,
		double &	s8,
		double &	a1,
		double &	a2,
		std::ofstream *	plog = `nullptr`
	)

staticprivate

Get DFT-D3 parameters. If if there are parameters defined, then it will overwrite the search result. If all parameters are defined already by user, then search will not performed.

Parameters

xc	XC functional name
d3method	can be "d3_0" or "d3_bj"
s6_in	user defined s6, default is "default"
s8_in	user defined s8, default is "default"
a1_in	user defined a1, default is "default"
a2_in	user defined a2, default is "default"
s6	[out] s6 parameter
s8	[out] s8 parameter
a1	[out] a1 parameter
a2	[out] a2 parameter

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◆ _vdwd3_xcname()

std::string vdw::Vdwd3Parameters::_vdwd3_xcname ( const std::string & xcpattern )

staticprivate

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◆ abc()

bool vdw::Vdwd3Parameters::abc ( ) const

inline

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◆ alp10()

double vdw::Vdwd3Parameters::alp10 ( ) const

inline

◆ alp6()

double vdw::Vdwd3Parameters::alp6 ( ) const

inline

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◆ alp8()

double vdw::Vdwd3Parameters::alp8 ( ) const

inline

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◆ c6ab()

const std::vector< std::vector< std::vector< std::vector< std::vector< double > > > > > & vdw::Vdwd3Parameters::c6ab ( ) const

inline

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◆ cn_thr2()

double vdw::Vdwd3Parameters::cn_thr2 ( ) const

inline

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◆ init_C6()

void vdw::Vdwd3Parameters::init_C6 ( )

private

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◆ init_r0ab()

void vdw::Vdwd3Parameters::init_r0ab ( )

private

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◆ init_r2r4()

void vdw::Vdwd3Parameters::init_r2r4 ( )

private

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◆ init_rcov()

void vdw::Vdwd3Parameters::init_rcov ( )

private

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◆ initial_parameters()

void vdw::Vdwd3Parameters::initial_parameters	(	const std::string &	xc,
		const Input_para &	input,
		std::ofstream *	plog = `nullptr`
	)

initialize the parameter by either input (from user setting) or autoset by dft XC

Parameters

input	Parameter instance
plog	optional, for logging the parameter setting process

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◆ k1()

double vdw::Vdwd3Parameters::k1 ( ) const

inline

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◆ k2()

double vdw::Vdwd3Parameters::k2 ( ) const

inline

◆ k3()

double vdw::Vdwd3Parameters::k3 ( ) const

inline

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◆ limit()

int vdw::Vdwd3Parameters::limit ( int & i )

private

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◆ mxc()

const std::vector< int > & vdw::Vdwd3Parameters::mxc ( ) const

inline

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◆ r0ab()

const std::vector< std::vector< double > > & vdw::Vdwd3Parameters::r0ab ( )

inline

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◆ r2r4()

const std::vector< double > & vdw::Vdwd3Parameters::r2r4 ( ) const

inline

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◆ rcov()

const std::vector< double > & vdw::Vdwd3Parameters::rcov ( )

inline

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◆ rs18()

double vdw::Vdwd3Parameters::rs18 ( ) const

inline

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◆ rs6()

double vdw::Vdwd3Parameters::rs6 ( ) const

inline

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◆ rthr2()

double vdw::Vdwd3Parameters::rthr2 ( ) const

inline

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◆ s18()

double vdw::Vdwd3Parameters::s18 ( ) const

inline

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◆ s6()

double vdw::Vdwd3Parameters::s6 ( ) const

inline

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◆ version()

const std::string & vdw::Vdwd3Parameters::version ( ) const

inline

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Member Data Documentation

◆ abc_

bool vdw::Vdwd3Parameters::abc_ =false

private

◆ alp10_

constexpr double vdw::Vdwd3Parameters::alp10_ = alp8_ + 2

staticprivate

◆ alp6_

constexpr double vdw::Vdwd3Parameters::alp6_ = 14.0

staticconstexprprivate

◆ alp8_

constexpr double vdw::Vdwd3Parameters::alp8_ = alp6_ + 2

staticprivate

◆ c6ab_

std::vector<std::vector<std::vector<std::vector<std::vector<double> > > > > vdw::Vdwd3Parameters::c6ab_

private

◆ cn_thr2_

double vdw::Vdwd3Parameters::cn_thr2_ =0.0

private

◆ k1_

constexpr double vdw::Vdwd3Parameters::k1_ = 16.0

staticconstexprprivate

◆ k2_

constexpr double vdw::Vdwd3Parameters::k2_ = 4.0 / 3.0

staticprivate

◆ k3_

constexpr double vdw::Vdwd3Parameters::k3_ = -4.0

staticprivate

◆ max_elem_

constexpr size_t vdw::Vdwd3Parameters::max_elem_ = 94

staticconstexprprivate

◆ mxc_

std::vector<int> vdw::Vdwd3Parameters::mxc_

private

◆ r0ab_

std::vector<std::vector<double> > vdw::Vdwd3Parameters::r0ab_

private

◆ r2r4_

std::vector<double> vdw::Vdwd3Parameters::r2r4_

private

◆ rcov_

std::vector<double> vdw::Vdwd3Parameters::rcov_

private

◆ rs18_

double vdw::Vdwd3Parameters::rs18_ =0.0

private

◆ rs6_

double vdw::Vdwd3Parameters::rs6_ =0.0

private

◆ rthr2_

double vdw::Vdwd3Parameters::rthr2_ =0.0

private

◆ s18_

double vdw::Vdwd3Parameters::s18_ =0.0

private

◆ s6_

double vdw::Vdwd3Parameters::s6_ =0.0

private

◆ version_

std::string vdw::Vdwd3Parameters::version_

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/vdwd3_parameters.h
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/vdwd3_autoset_xcname.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/vdwd3_autoset_xcparam.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/vdwd3_parameters.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/vdwd3_parameters_tab.cpp

Public Member Functions

Private Member Functions

Static Private Member Functions

Private Attributes

Static Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ Vdwd3Parameters()

◆ ~Vdwd3Parameters()

Member Function Documentation

◆ _vdwd3_autoset_xcparam()

◆ _vdwd3_xcname()

◆ abc()

◆ alp10()

◆ alp6()

◆ alp8()

◆ c6ab()

◆ cn_thr2()

◆ init_C6()

◆ init_r0ab()

◆ init_r2r4()

◆ init_rcov()

◆ initial_parameters()

◆ k1()

◆ k2()

◆ k3()

◆ limit()

◆ mxc()

◆ r0ab()

◆ r2r4()

◆ rcov()

◆ rs18()

◆ rs6()

◆ rthr2()

◆ s18()

◆ s6()

◆ version()

Member Data Documentation

◆ abc_

◆ alp10_

◆ alp6_

◆ alp8_

◆ c6ab_

◆ cn_thr2_

◆ k1_

◆ k2_

◆ k3_

◆ max_elem_

◆ mxc_

◆ r0ab_

◆ r2r4_

◆ rcov_

◆ rs18_

◆ rs6_

◆ rthr2_

◆ s18_

◆ s6_

◆ version_