OneDimGridFunctor< Td, Tg, CTd, CTg > Struct Template Reference

Implement One-Dimensional function on a radial grid. More...

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

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

Public Types
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
	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)
virtual void	spline ()
value_type	evaluate (point_type r, point_type rinv, value_type &du, value_type &d2u)
	Evaluate the function and its derivatives. More...

Public Attributes
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>>
struct qmcplusplus::OneDimGridFunctor< Td, Tg, CTd, CTg >

Implement One-Dimensional function on a radial grid.

template parameters

• Td return type
• Tg grid value type
• CTd container type associated with the values and derivatives
• CTg container type associated with the grid data

Store the values of the function for the corresponding grid points, .

Definition at line 36 of file OneDimGridFunctor.h.

Member Typedef Documentation

data_type

using data_type = CTd

the type of the containers Y, dY and d2Y

Definition at line 43 of file OneDimGridFunctor.h.

grid_type

using grid_type = OneDimGridBase<Tg, CTg>

the grid type

Definition at line 45 of file OneDimGridFunctor.h.

point_type

using point_type = Tg

the type of the grid value

Definition at line 41 of file OneDimGridFunctor.h.

this_type

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

the type of this class

Definition at line 47 of file OneDimGridFunctor.h.

value_type

using value_type = Td

the type of the value on a grid

Definition at line 39 of file OneDimGridFunctor.h.

Constructor & Destructor Documentation

OneDimGridFunctor() [1/2]

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

inline

constructor

Parameters

gt	a radial grid. The pointer is treated as a reference

Definition at line 52 of file OneDimGridFunctor.h.

                                                                              : m_grid(std::move(gt))
  {
    if (m_grid)
      resize(m_grid->size());
  }

OneDimGridFunctor() [2/2]

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

inline

Definition at line 58 of file OneDimGridFunctor.h.

  {
    if (a.m_grid)
      m_grid = a.m_grid->makeClone();
    Y   = a.Y;
    dY  = a.dY;
    d2Y = a.d2Y;
    m_Y.resize(a.m_Y.size());
    m_Y      = a.m_Y;
    NumNodes = a.NumNodes;
  }

~OneDimGridFunctor()

virtual ~OneDimGridFunctor ( )

virtualdefault

Member Function Documentation

data() [1/2]

value_type* data ( )

inline

return the grid data

Definition at line 83 of file OneDimGridFunctor.h.

Referenced by OneDimQuinticSpline< Td, Tg, CTd, CTg >::set().

{ return &(m_Y[0]); }

data() [2/2]

const value_type* data ( ) const

inline

assign the grid data

Definition at line 85 of file OneDimGridFunctor.h.

{ return &(m_Y[0]); }

df()

value_type df ( point_type  r )

inline

Evaluate the function and its derivatives, store the derivatives.

Parameters

r	radial distance

Returns

the derivative of the function

Definition at line 139 of file OneDimGridFunctor.h.

  {
    //setgrid(r);
    Y = splint(r, dY, d2Y);
    return dY;
  }

dh()

point_type dh ( ) const

inline

return the address of the values

Parameters

i	index, i=0 value, i=1 first derivative, i=2 second return the differntial spacing for the grid

Warning

only for LinearGrid and LogGrid

Definition at line 118 of file OneDimGridFunctor.h.

{ return m_grid->dh(); }

dr()

point_type dr ( int  i ) const

inline

return

Definition at line 123 of file OneDimGridFunctor.h.

{ return m_grid->dr(i); }

evaluate() [1/2]

value_type evaluate ( point_type  r, point_type  rinv  )

inline

Evaluate the function value only.

Parameters

r	value on a grid
rinv	inverse of r

Returns

value at r

Definition at line 151 of file OneDimGridFunctor.h.

{ return Y = splint(r); }

evaluate() [2/2]

value_type evaluate ( point_type  r, point_type  rinv, value_type &  du, value_type &  d2u  )

inline

Evaluate the function and its derivatives.

Parameters

r	radial distance
rinv	inverse of radial distance
du	return derivative
d2u	return 2nd derivative

Returns

the value of the function

Definition at line 178 of file OneDimGridFunctor.h.

  {
    return splint(r, du, d2u);
  }

evaluateAll()

value_type evaluateAll ( point_type  r, point_type  rinv  )

inline

Evaluate the function and its derivatives.

Parameters

r	value on a grid
rinv	inverse of r

Returns

value at r

Derivatives are storged.

Definition at line 160 of file OneDimGridFunctor.h.

{ return Y = splint(r, dY, d2Y); }

f()

value_type f ( point_type  r )

inline

Evaluate the function and its derivatives, store the derivatives.

Parameters

r	radial distance

Returns

the value of the function

Definition at line 129 of file OneDimGridFunctor.h.

Referenced by OneDimQuinticSpline< Td, Tg, CTd, CTg >::quinticInterpolate(), OneDimQuinticSpline< Td, Tg, CTd, CTg >::quinticInterpolateSecondDeriv(), and OneDimQuinticSpline< Td, Tg, CTd, CTg >::quinticInterpolateThirdDeriv().

  {
    //setgrid(r);
    return Y = splint(r);
  }

getNumOfNodes()

int getNumOfNodes ( ) const

inline

return the number of nodes

Definition at line 80 of file OneDimGridFunctor.h.

{ return NumNodes; }

grid() [1/2]

const grid_type& grid ( ) const

inline

return the radial grid

Definition at line 91 of file OneDimGridFunctor.h.

Referenced by OneDimCubicSplineLinearGrid< T >::OneDimCubicSplineLinearGrid().

{ return *m_grid; }

grid() [2/2]

grid_type& grid ( )

inline

assign a radial grid

Definition at line 93 of file OneDimGridFunctor.h.

{ return *m_grid; }

operator()() [1/2]

value_type operator() ( int  i ) const

inline

returns a value

Parameters

i	grid index

Returns

the value at i

Definition at line 99 of file OneDimGridFunctor.h.

{ return m_Y[i]; }

operator()() [2/2]

value_type& operator() ( int  i )

inline

asign a value at i

Parameters

i	grid index

Returns

the value at i

Definition at line 105 of file OneDimGridFunctor.h.

{ return m_Y[i]; }

r()

point_type r ( int  i ) const

inline

return the grid point at index i

Definition at line 121 of file OneDimGridFunctor.h.

Referenced by OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::df(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::evaluate(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::evaluateAll(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::f(), OneDimLinearSpline< Td, Tg, CTd, CTg >::locate(), OneDimLinearSpline< Td, Tg, CTd, CTg >::splint(), OneDimQuinticSpline< Td, Tg, CTd, CTg >::splint(), and OneDimCubicSpline< T >::splint().

{ return m_grid->r(i); }

resetParameters()

void resetParameters ( const TT &  active )

inline

Definition at line 73 of file OneDimGridFunctor.h.

  {}

resize()

void resize ( int  n )

inline

resize the number of data points

Definition at line 89 of file OneDimGridFunctor.h.

Referenced by OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::OneDimGridFunctor(), and OneDimNumGridFunctor< T >::put().

{ m_Y.resize(n); }

setNumOfNodes()

void setNumOfNodes ( int  n )

inline

set the number of nodes

Definition at line 77 of file OneDimGridFunctor.h.

{ NumNodes = n; }

size()

int size ( void  ) const

inline

return the number of data points

Definition at line 87 of file OneDimGridFunctor.h.

Referenced by MultiQuinticSpline1D< T >::add_spline(), OneDimQuinticSpline< Td, Tg, CTd, CTg >::spline(), OneDimLinearSpline< Td, Tg, CTd, CTg >::spline(), and OneDimCubicSpline< T >::spline().

{ return m_Y.size(); }

spline() [1/2]

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

inlinevirtual

Reimplemented in OneDimConstFunctor< Td, Tg, CTd, CTg >, OneDimLinearSpline< Td, Tg, CTd, CTg >, and OneDimQuinticSpline< Td, Tg, CTd, CTg >.

Definition at line 166 of file OneDimGridFunctor.h.

{}

spline() [2/2]

virtual void spline ( )

inlinevirtual

Reimplemented in OneDimCubicSpline< Td, Tg, CTd, CTg >, OneDimCubicSpline< T >, OneDimConstFunctor< Td, Tg, CTd, CTg >, OneDimQuinticSpline< Td, Tg, CTd, CTg >, and OneDimLinearSpline< Td, Tg, CTd, CTg >.

Definition at line 168 of file OneDimGridFunctor.h.

{}

splint() [1/2]

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

inlinevirtual

Reimplemented in OneDimConstFunctor< Td, Tg, CTd, CTg >, OneDimLinearSpline< Td, Tg, CTd, CTg >, and OneDimQuinticSpline< Td, Tg, CTd, CTg >.

Definition at line 162 of file OneDimGridFunctor.h.

Referenced by OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::df(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::evaluate(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::evaluateAll(), and OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::f().

{ return 0.0; }

splint() [2/2]

virtual value_type splint ( point_type  r ) const

inlinevirtual

Reimplemented in OneDimConstFunctor< Td, Tg, CTd, CTg >, OneDimQuinticSpline< Td, Tg, CTd, CTg >, and OneDimLinearSpline< Td, Tg, CTd, CTg >.

Definition at line 164 of file OneDimGridFunctor.h.

{ return 0.0; }

Member Data Documentation

d2Y

value_type d2Y

store the second derivative of the function

Definition at line 191 of file OneDimGridFunctor.h.

Referenced by OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::df(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::evaluateAll(), and OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::OneDimGridFunctor().

dY

value_type dY

store the derivative of the function

Definition at line 189 of file OneDimGridFunctor.h.

Referenced by OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::df(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::evaluateAll(), and OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::OneDimGridFunctor().

m_grid

std::unique_ptr<grid_type> m_grid

pointer to the radial grid

Definition at line 184 of file OneDimGridFunctor.h.

Referenced by OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::dh(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::dr(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::grid(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::OneDimGridFunctor(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::r(), OneDimQuinticSpline< Td, Tg, CTd, CTg >::spline(), OneDimLinearSpline< Td, Tg, CTd, CTg >::spline(), OneDimCubicSpline< T >::spline(), OneDimQuinticSpline< Td, Tg, CTd, CTg >::splint(), and OneDimCubicSpline< T >::splint().

m_Y

data_type m_Y

data for the function on the grid

Definition at line 194 of file OneDimGridFunctor.h.

Referenced by OneDimLinearSpline< Td, Tg, CTd, CTg >::assign(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::data(), OneDimLinearSpline< Td, Tg, CTd, CTg >::f(), OneDimCubicSpline< T >::OneDimCubicSpline(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::OneDimGridFunctor(), OneDimQuinticSpline< Td, Tg, CTd, CTg >::OneDimQuinticSpline(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::operator()(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::resize(), OneDimQuinticSpline< Td, Tg, CTd, CTg >::set(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::size(), OneDimQuinticSpline< Td, Tg, CTd, CTg >::spline(), OneDimLinearSpline< Td, Tg, CTd, CTg >::spline(), OneDimCubicSpline< T >::spline(), OneDimLinearSpline< Td, Tg, CTd, CTg >::splint(), OneDimQuinticSpline< Td, Tg, CTd, CTg >::splint(), and OneDimCubicSpline< T >::splint().

NumNodes

int NumNodes

the number of nodes

Definition at line 197 of file OneDimGridFunctor.h.

Referenced by OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::getNumOfNodes(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::OneDimGridFunctor(), and OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::setNumOfNodes().

Y

value_type Y

store the value of the function

Definition at line 187 of file OneDimGridFunctor.h.

Referenced by OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::df(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::evaluate(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::evaluateAll(), OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::f(), and OneDimGridFunctor< T, T, Vector< T >, Vector< T > >::OneDimGridFunctor().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Numerics/OneDimGridFunctor.h