vdw::Vdwd2Parameters Class Reference

#include <vdwd2_parameters.h>

Inheritance diagram for vdw::Vdwd2Parameters:

Collaboration diagram for vdw::Vdwd2Parameters:

Public Member Functions
	Vdwd2Parameters ()
	~Vdwd2Parameters ()=default
void	C6_input (const std::string &file, const std::string &unit)
void	R0_input (const std::string &file, const std::string &unit)
void	initset (const UnitCell &ucell)
void	initial_parameters (const Input_para &input, std::ofstream *plog=nullptr)
	initial parameters of Vdwd2 with INPUT file
const std::map< std::string, double >	C6 () const
const std::map< std::string, double >	R0 () const
double	damping () const
double	scaling () 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 Attributes
double	scaling_
double	damping_
double	radius_
std::map< std::string, double >	C6_
std::map< std::string, double >	R0_

Static Private Attributes
static const std::map< std::string, double >	C6_default_
static const std::map< std::string, double >	R0_default_

Additional Inherited Members
Protected Attributes inherited from vdw::VdwParameters
std::string	model_
ModuleBase::Vector3< int >	period_

Constructor & Destructor Documentation

Vdwd2Parameters()

vdw::Vdwd2Parameters::Vdwd2Parameters ( )

inline

~Vdwd2Parameters()

vdw::Vdwd2Parameters::~Vdwd2Parameters ( )

default

Member Function Documentation

C6()

const std::map< std::string, double > vdw::Vdwd2Parameters::C6 ( ) const

inline

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C6_input()

void vdw::Vdwd2Parameters::C6_input	(	const std::string &	file,
		const std::string &	unit
	)

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damping()

double vdw::Vdwd2Parameters::damping ( ) const

inline

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initial_parameters()

void vdw::Vdwd2Parameters::initial_parameters	(	const Input_para &	input,
		std::ofstream *	plog = nullptr
	)

initial parameters of Vdwd2 with INPUT file

Parameters

input	Parameter instance
plog	optional, for logging the parameter setting process (not implemented)

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initset()

void vdw::Vdwd2Parameters::initset

(

const UnitCell &

ucell

)

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R0()

const std::map< std::string, double > vdw::Vdwd2Parameters::R0 ( ) const

inline

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R0_input()

void vdw::Vdwd2Parameters::R0_input	(	const std::string &	file,
		const std::string &	unit
	)

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scaling()

double vdw::Vdwd2Parameters::scaling ( ) const

inline

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Member Data Documentation

C6_

std::map<std::string, double> vdw::Vdwd2Parameters::C6_

private

C6_default_

const std::map< std::string, double > vdw::Vdwd2Parameters::C6_default_

staticprivate

Initial value:

= {
    {"H", 0.14},     {"He", 0.08},    {"Li", 1.61},   {"Be", 1.61},   {"B", 3.13},    {"C", 1.75},     {"N", 1.23},
    {"O", 0.70},     {"F", 0.75},     {"Ne", 0.63},   {"Na", 5.71},   {"Mg", 5.71},   {"Al", 10.79},   {"Si", 9.23},
    {"P", 7.84},     {"S", 5.57},     {"Cl", 5.07},   {"Ar", 4.61},   {"K", 10.8},    {"Ca", 10.8},    {"Sc", 10.8},
    {"Ti", 10.8},    {"V", 10.8},     {"Cr", 10.8},   {"Mn", 10.8},   {"Fe", 10.8},   {"Co", 10.8},    {"Ni", 10.8},
    {"Cu", 10.8},    {"Zn", 10.8},    {"Ga", 16.99},  {"Ge", 17.10},  {"As", 16.37},  {"Se", 12.64},   {"Br", 12.47},
    {"Kr", 12.01},   {"Rb", 24.67},   {"Sr", 24.67},  {"Y", 24.67},   {"Zr", 24.67},  {"Nb", 24.67},   {"Mo", 24.67},
    {"Tc", 24.67},   {"Ru", 24.67},   {"Rh", 24.67},  {"Pd", 24.67},  {"Ag", 24.67},  {"Cd", 24.67},   {"In", 37.32},
    {"Sn", 38.71},   {"Sb", 38.44},   {"Te", 31.74},  {"I", 31.50},   {"Xe", 29.99},  {"Cs", 315.275}, {"Ba", 226.994},
    {"La", 176.252}, {"Ce", 140.68},  {"Pr", 140.68}, {"Nd", 140.68}, {"Pm", 140.68}, {"Sm", 140.68},  {"Eu", 140.68},
    {"Gd", 140.68},  {"Tb", 140.68},  {"Dy", 140.68}, {"Ho", 140.68}, {"Er", 140.68}, {"Tm", 140.68},  {"Yb", 140.68},
    {"Lu", 140.68},  {"Hf", 105.112}, {"Ta", 81.24},  {"W", 81.24},   {"Re", 81.24},  {"Os", 81.24},   {"Ir", 81.24},
    {"Pt", 81.24},   {"Au", 81.24},   {"Hg", 57.364}, {"Tl", 57.254}, {"Pb", 63.162}, {"Bi", 63.540},  {"Po", 55.283},
    {"At", 57.171},  {"Rn", 56.64}}

damping_

double vdw::Vdwd2Parameters::damping_

private

R0_

std::map<std::string, double> vdw::Vdwd2Parameters::R0_

private

R0_default_

const std::map< std::string, double > vdw::Vdwd2Parameters::R0_default_

staticprivate

Initial value:

= {{"H", 1.001},   {"He", 1.012},  {"Li", 0.825},  {"Be", 1.408},  {"B", 1.485},   {"C", 1.452},   {"N", 1.397},
       {"O", 1.342},   {"F", 1.287},   {"Ne", 1.243},  {"Na", 1.144},  {"Mg", 1.364},  {"Al", 1.639},  {"Si", 1.716},
       {"P", 1.705},   {"S", 1.683},   {"Cl", 1.639},  {"Ar", 1.595},  {"K", 1.485},   {"Ca", 1.474},  {"Sc", 1.562},
       {"Ti", 1.562},  {"V", 1.562},   {"Cr", 1.562},  {"Mn", 1.562},  {"Fe", 1.562},  {"Co", 1.562},  {"Ni", 1.562},
       {"Cu", 1.562},  {"Zn", 1.562},  {"Ga", 1.65},   {"Ge", 1.727},  {"As", 1.76},   {"Se", 1.771},  {"Br", 1.749},
       {"Kr", 1.727},  {"Rb", 1.628},  {"Sr", 1.606},  {"Y", 1.639},   {"Zr", 1.639},  {"Nb", 1.639},  {"Mo", 1.639},
       {"Tc", 1.639},  {"Ru", 1.639},  {"Rh", 1.639},  {"Pd", 1.639},  {"Ag", 1.639},  {"Cd", 1.639},  {"In", 1.672},
       {"Sn", 1.804},  {"Sb", 1.881},  {"Te", 1.892},  {"I", 1.892},   {"Xe", 1.881},  {"Cs", 1.8018}, {"Ba", 1.7622},
       {"La", 1.7204}, {"Ce", 1.7534}, {"Pr", 1.7534}, {"Nd", 1.7534}, {"Pm", 1.7534}, {"Sm", 1.7534}, {"Eu", 1.7534},
       {"Gd", 1.7534}, {"Tb", 1.7534}, {"Dy", 1.7534}, {"Ho", 1.7534}, {"Er", 1.7534}, {"Tm", 1.7534}, {"Yb", 1.7534},
       {"Lu", 1.7534}, {"Hf", 1.7875}, {"Ta", 1.7721}, {"W", 1.7721},  {"Re", 1.7721}, {"Os", 1.7721}, {"Ir", 1.7721},
       {"Pt", 1.7721}, {"Au", 1.7721}, {"Hg", 1.7578}, {"Tl", 1.9855}, {"Pb", 1.9437}, {"Bi", 1.8975}, {"Po", 2.0053},
       {"At", 1.991},  {"Rn", 1.9239}}

radius_

double vdw::Vdwd2Parameters::radius_

private

scaling_

double vdw::Vdwd2Parameters::scaling_

private

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/vdwd2_parameters.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_vdw/vdwd2_parameters.cpp