Inheritance diagram for OneDimCubicSpline< Td, Tg, CTd, CTg >:

Collaboration diagram for OneDimCubicSpline< Td, Tg, CTd, CTg >:

Public Types
using	base_type = OneDimGridFunctor< Td, Tg, CTd, CTg >

using	value_type = typename base_type::value_type

using	point_type = typename base_type::point_type

using	data_type = typename base_type::data_type

using	grid_type = typename base_type::grid_type

Public Types inherited from OneDimGridFunctor< Td, Tg, CTd, CTg >
using	value_type = Td
	the type of the value on a grid More...

using	point_type = Tg
	the type of the grid value More...

using	data_type = CTd
	the type of the containers Y, dY and d2Y More...

using	grid_type = OneDimGridBase< Tg, CTg >
	the grid type More...

using	this_type = OneDimGridFunctor< Td, Tg, CTd, CTg >
	the type of this class More...

Public Member Functions
	OneDimCubicSpline (std::unique_ptr< grid_type > gt=std::unique_ptr< grid_type >())

template<class VV >
	OneDimCubicSpline (std::unique_ptr< grid_type > gt, const VV &nv)

OneDimCubicSpline *	makeClone () const

	OneDimCubicSpline (const OneDimCubicSpline &a)

value_type	splint (point_type r) const override

value_type	splint (point_type r, value_type &du, value_type &d2u) const override
	Interpolation to evaluate the function and itsderivatives. More...

value_type	splint (point_type r, value_type &du, value_type &d2u, value_type &d3u) const
	Interpolation to evaluate the function and itsderivatives. More...

void	spline (int imin, value_type yp1, int imax, value_type ypn) override
	Evaluate the 2nd derivative on the grid points. More...

void	spline () override

Public Member Functions inherited from OneDimGridFunctor< Td, Tg, CTd, CTg >
	OneDimGridFunctor (std::unique_ptr< grid_type > gt=std::unique_ptr< grid_type >())
	constructor More...

	OneDimGridFunctor (const OneDimGridFunctor &a)

virtual	~OneDimGridFunctor ()=default

template<typename TT >
void	resetParameters (const TT &active)

void	setNumOfNodes (int n)
	set the number of nodes More...

int	getNumOfNodes () const
	return the number of nodes More...

value_type *	data ()
	return the grid data More...

const value_type *	data () const
	assign the grid data More...

int	size () const
	return the number of data points More...

void	resize (int n)
	resize the number of data points More...

const grid_type &	grid () const
	return the radial grid More...

grid_type &	grid ()
	assign a radial grid More...

value_type	operator() (int i) const
	returns a value More...

value_type &	operator() (int i)
	asign a value at i More...

point_type	dh () const
	return the address of the values More...

point_type	r (int i) const
	return the grid point at index i More...

point_type	dr (int i) const
	return More...

value_type	f (point_type r)
	Evaluate the function and its derivatives, store the derivatives. More...

value_type	df (point_type r)
	Evaluate the function and its derivatives, store the derivatives. More...

value_type	evaluate (point_type r, point_type rinv)
	Evaluate the function value only. More...

value_type	evaluateAll (point_type r, point_type rinv)
	Evaluate the function and its derivatives. More...

virtual value_type	splint (point_type r, value_type &du, value_type &d2u) const

virtual value_type	splint (point_type r) const

virtual void	spline (int imin, value_type yp1, int imax, value_type ypn)

value_type	evaluate (point_type r, point_type rinv, value_type &du, value_type &d2u)
	Evaluate the function and its derivatives. More...

Public Attributes
data_type	m_Y2

point_type	r_min

point_type	r_max

value_type	first_deriv

value_type	last_deriv

value_type	ConstValue

value_type	d2Y
	store the second derivative of the function More...

value_type	dY
	store the derivative of the function More...

std::unique_ptr< grid_type >	m_grid
	pointer to the radial grid More...

data_type	m_Y
	data for the function on the grid More...

value_type	Y
	store the value of the function More...

int	NumNodes
	the number of nodes More...

Public Attributes inherited from OneDimGridFunctor< Td, Tg, CTd, CTg >
std::unique_ptr< grid_type >	m_grid
	pointer to the radial grid More...

value_type	Y
	store the value of the function More...

value_type	dY
	store the derivative of the function More...

value_type	d2Y
	store the second derivative of the function More...

data_type	m_Y
	data for the function on the grid More...

int	NumNodes
	the number of nodes More...

Detailed Description

template<class Td, class Tg = Td, class CTd = Vector<Td>, class CTg = Vector<Tg>>
class qmcplusplus::OneDimCubicSpline< Td, Tg, CTd, CTg >

Definition at line 153 of file OneDimCubicSpline.h.

Member Typedef Documentation

◆ base_type

using base_type = OneDimGridFunctor<Td, Tg, CTd, CTg>

Definition at line 156 of file OneDimCubicSpline.h.

◆ data_type

using data_type = typename base_type::data_type

Definition at line 159 of file OneDimCubicSpline.h.

◆ grid_type

using grid_type = typename base_type::grid_type

Definition at line 160 of file OneDimCubicSpline.h.

◆ point_type

using point_type = typename base_type::point_type

Definition at line 158 of file OneDimCubicSpline.h.

◆ value_type

using value_type = typename base_type::value_type

Definition at line 157 of file OneDimCubicSpline.h.

Constructor & Destructor Documentation

◆ OneDimCubicSpline() [1/3]

OneDimCubicSpline ( std::unique_ptr< grid_type > gt = std::unique_ptr<grid_type>() )

inline

Definition at line 183 of file OneDimCubicSpline.h.

Referenced by OneDimCubicSpline< T >::makeClone().

183 : base_type(std::move(gt)) {}

qmcplusplus::OneDimCubicSpline::base_type

OneDimGridFunctor< Td, Tg, CTd, CTg > base_type

Definition: OneDimCubicSpline.h:156

◆ OneDimCubicSpline() [2/3]

OneDimCubicSpline	(	std::unique_ptr< grid_type >	gt,
		const VV &	nv
	)

inline

Definition at line 186 of file OneDimCubicSpline.h.

       : base_type(std::move(gt)), first_deriv(0.0), last_deriv(0.0)
   {
     m_Y.resize(nv.size());
     m_Y2.resize(nv.size());
     copy(nv.begin(), nv.end(), m_Y.data());
   }

◆ OneDimCubicSpline() [3/3]

OneDimCubicSpline ( const OneDimCubicSpline< Td, Tg, CTd, CTg > & a )

inline

Definition at line 196 of file OneDimCubicSpline.h.

                                                 : base_type(a)
   {
     m_Y2.resize(a.m_Y2.size());
     m_Y2        = a.m_Y2;
     ConstValue  = a.ConstValue;
     r_min       = a.r_min;
     r_max       = a.r_max;
     first_deriv = a.first_deriv;
     last_deriv  = a.last_deriv;
   }

Member Function Documentation

◆ makeClone()

OneDimCubicSpline* makeClone ( ) const

inline

Definition at line 194 of file OneDimCubicSpline.h.

194 { return new OneDimCubicSpline(*this); }

qmcplusplus::OneDimCubicSpline::OneDimCubicSpline

OneDimCubicSpline(std::unique_ptr< grid_type > gt=std::unique_ptr< grid_type >())

Definition: OneDimCubicSpline.h:183

◆ spline() [1/2]

void spline	(	int	imin,
		value_type	yp1,
		int	imax,
		value_type	ypn
	)

inlineoverride

Evaluate the 2nd derivative on the grid points.

Parameters

imin	the index of the first valid data point
yp1	the derivative at the imin-th grid point
imax	the index of the last valid data point
ypn	the derivative at the imax-th grid point

In general, a grid is shared by several OneDimCubicSpline objects and each object can have its own range of valid grid points. r_min and r_max are used to specify the range.

Definition at line 294 of file OneDimCubicSpline.h.

Referenced by ECPComponentBuilder::buildL2(), ECPComponentBuilder::buildSO(), ECPComponentBuilder::createVrWithBasisGroup(), ECPComponentBuilder::doBreakUp(), OneDimNumGridFunctor< T >::put(), and qmcplusplus::TEST_CASE().

   {
     first_deriv = yp1;
     last_deriv  = ypn;
     r_min       = m_grid->r(imin);
     r_max       = m_grid->r(imax);
     int npts(this->size());
     m_Y2.resize(npts);
     m_Y2 = 0.0;
     CubicSplineSolve(m_grid->data() + imin, m_Y.data() + imin, npts - imin, yp1, ypn, m_Y2.data() + imin);
     ConstValue = m_Y[imax];
     //FirstAddress[0]=m_Y.data()+imin;
     //FirstAddress[2]=m_Y2.data()+imin;
   }

◆ spline() [2/2]

void spline ( )

inlineoverridevirtual

Reimplemented from OneDimGridFunctor< Td, Tg, CTd, CTg >.

Definition at line 309 of file OneDimCubicSpline.h.

Referenced by OneDimCubicSpline< T >::spline().

309 { spline(0, 0.0, m_grid->size() - 1, 0.0); }

qmcplusplus::OneDimCubicSpline::spline

void spline() override

Definition: OneDimCubicSpline.h:309

qmcplusplus::OneDimGridFunctor::m_grid

std::unique_ptr< grid_type > m_grid

pointer to the radial grid

Definition: OneDimGridFunctor.h:184

◆ splint() [1/3]

value_type splint ( point_type r ) const

inlineoverride

Definition at line 207 of file OneDimCubicSpline.h.

Referenced by OneDimNumGridFunctor< T >::splint(), and qmcplusplus::TEST_CASE().

   {
     if (r < r_min)
     {
       return m_Y[0] + first_deriv * (r - r_min);
     }
     else if (r >= r_max)
     {
       return ConstValue;
     }
 
     value_type dist;
     int Loc       = m_grid->getIndexAndDistanceFromGridPoint(r, dist);
     value_type dL = m_grid->dr(Loc);
     CubicSplineEvaluator<value_type> eval(dist, dL);
     return eval.cubicInterpolate(m_Y[Loc], m_Y[Loc + 1], m_Y2[Loc], m_Y2[Loc + 1]);
   }

◆ splint() [2/3]

value_type splint	(	point_type	r,
		value_type &	du,
		value_type &	d2u
	)		const

inlineoverride

Interpolation to evaluate the function and itsderivatives.

Parameters

r	the radial distance
du	return the derivative
d2u	return the 2nd derivative

Returns: the value of the function

Definition at line 231 of file OneDimCubicSpline.h.

   {
     if (r < r_min)
     //linear-extrapolation returns y[0]+y'*(r-r[0])
     {
       du  = first_deriv;
       d2u = 0.0;
       return m_Y[0] + first_deriv * (r - r_min);
     }
     else if (r >= r_max)
     {
       du  = 0.0;
       d2u = 0.0;
       return ConstValue;
     }
     value_type dist;
     int Loc       = m_grid->getIndexAndDistanceFromGridPoint(r, dist);
     value_type dL = m_grid->dr(Loc);
     CubicSplineEvaluator<value_type> eval(dist, dL);
     return eval.cubicInterpolateSecondDeriv(m_Y[Loc], m_Y[Loc + 1], m_Y2[Loc], m_Y2[Loc + 1], du, d2u);
   }

◆ splint() [3/3]

value_type splint	(	point_type	r,
		value_type &	du,
		value_type &	d2u,
		value_type &	d3u
	)		const

inline

Interpolation to evaluate the function and itsderivatives.

Parameters

r	the radial distance
du	return the derivative
d2u	return the 2nd derivative
d3u	return the 3nd derivative

Returns: the value of the function

Definition at line 260 of file OneDimCubicSpline.h.

   {
     if (r < r_min)
     //linear-extrapolation returns y[0]+y'*(r-r[0])
     {
       du  = first_deriv;
       d2u = 0.0;
       return m_Y[0] + first_deriv * (r - r_min);
     }
     else if (r >= r_max)
     {
       du  = 0.0;
       d2u = 0.0;
       return ConstValue;
     }
     // no third derivatives yet, only for templating purposes
     d3u = 0.0;
 
     value_type dist;
     int Loc       = m_grid->getIndexAndDistanceFromGridPoint(r, dist);
     value_type dL = m_grid->dr(Loc);
     CubicSplineEvaluator<value_type> eval(dist, dL);
     return eval.cubicInterpolateSecondDeriv(m_Y[Loc], m_Y[Loc + 1], m_Y2[Loc], m_Y2[Loc + 1], du, d2u);
   }