ModuleBase::Mathzone_Add1 Class Reference

#include <mathzone_add1.h>

Collaboration diagram for ModuleBase::Mathzone_Add1:

Public Member Functions
	Mathzone_Add1 ()
	~Mathzone_Add1 ()

Static Public Member Functions
static double	dualfac (const int &l)
static double	factorial (const int &l)
static void	SplineD2 (const double *rad, const double *rad_f, const int &mesh, const double &yp1, const double &ypn, double *y2)
	calculate second derivatives for cubic spline interpolation
static void	Cubic_Spline_Interpolation (const double *const rad, const double *const rad_f, const double *const y2, const int &mesh, const double *const r, const int &rsize, double *const y, double *const dy)
	cubic spline interpolation
static double	Uni_RadialF (const double *rad_f, const int &msh, const double &dr, const double &R)
	"spline like interpolation" of a uniform funcation of r
static void	Uni_Deriv_Phi (const double *radf, const int &mesh, const double &dr, const int &nd, double *phind)

Static Private Attributes
static const int	sph_lmax = 20
static double **	c_ln_c = nullptr
static double **	c_ln_s = nullptr

Constructor & Destructor Documentation

Mathzone_Add1()

ModuleBase::Mathzone_Add1::Mathzone_Add1

(

)

~Mathzone_Add1()

ModuleBase::Mathzone_Add1::~Mathzone_Add1

(

)

Member Function Documentation

Cubic_Spline_Interpolation()

void ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation ( const double *const  rad, const double *const  rad_f, const double *const  y2, const int &  mesh, const double *const  r, const int &  rsize, double *const  y, double *const  dy  )

static

cubic spline interpolation

Parameters

[in]	rad	x before interpolation
[in]	rad_f	f(x) before inpterpolation
[in]	y2	f''(x) before interpolation
[in]	mesh	number of x before interpolation
[in]	r	x after interpolation
[in]	rsize	number of x after interpolation
[out]	y	f(x) after interpolation
[out]	dy	f'(x) after interpolation
[out]	ddy	f''(x) after interpolation

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dualfac()

double ModuleBase::Mathzone_Add1::dualfac ( const int &  l )

static

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factorial()

double ModuleBase::Mathzone_Add1::factorial ( const int &  l )

static

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SplineD2()

void ModuleBase::Mathzone_Add1::SplineD2 ( const double *  rad, const double *  rad_f, const int &  mesh, const double &  yp1, const double &  ypn, double *  y2  )

static

calculate second derivatives for cubic spline interpolation

Parameters

[in]	rad	x before interpolation
[in]	rad_f	f(x) before interpolation
[in]	mesh	number of x before interpolation
[in]	yp1	f'(0) boundary condition
[in]	ypn	f'(n) boundary condition
[out]	y2	f''(x)

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Uni_Deriv_Phi()

void ModuleBase::Mathzone_Add1::Uni_Deriv_Phi ( const double *  radf, const int &  mesh, const double &  dr, const int &  nd, double *  phind  )

static

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Uni_RadialF()

double ModuleBase::Mathzone_Add1::Uni_RadialF ( const double *  rad_f, const int &  msh, const double &  dr, const double &  R  )

static

"spline like interpolation" of a uniform funcation of r

Interpolation for Numerical Orbitals.

Parameters

[in]	rad_f	f(x) before interpolation
[in]	msh	number of x known
[in]	dr	uniform distance of x
	R	f(R) is to be calculated

Returns

double f(R)

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Member Data Documentation

c_ln_c

double ** ModuleBase::Mathzone_Add1::c_ln_c = nullptr

staticprivate

c_ln_s

double ** ModuleBase::Mathzone_Add1::c_ln_s = nullptr

staticprivate

sph_lmax

const int ModuleBase::Mathzone_Add1::sph_lmax = 20

staticprivate

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_base/mathzone_add1.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_base/mathzone_add1.cpp