An abstract base class to implement a One-Dimensional grid. More...

Inheritance diagram for OneDimGridBase< T, CT >:

Collaboration diagram for OneDimGridBase< T, CT >:

Public Types
using	value_type = T

using	Array_t = CT

Public Member Functions
	OneDimGridBase ()

virtual std::unique_ptr< OneDimGridBase< T, CT > >	makeClone () const =0

virtual	~OneDimGridBase ()=default

int	getGridTag () const

int	getIndex (T r) const

T &	operator[] (int i)
	assign a value More...

T &	operator() (int i)
	assign a value More...

T	operator[] (int i) const
	return a value More...

T	operator() (int i) const
	return a value More...

const T *	data () const

T *	data ()

T	dh () const
	return the differential spacing of the grid More...

T	r (int i) const
	returns More...

T	dr (int i) const
	returns More...

int	size () const
	returns the size of the grid More...

T	rmin () const
	return the first grid point More...

T	rmax () const
	return the last grid point More...

template<typename T1 >
int	getIndexAndDistanceFromGridPoint (T r, T1 &dist) const

virtual int	locate (T r) const =0
	evaluate the index of r More...

virtual void	set (T ri, T rf, int n)=0
	Set the grid given the parameters. More...

Public Attributes
int	GridTag

int	num_points

value_type	lower_bound

value_type	upper_bound

value_type	Delta
	differential spacing of the grid More...

double	DeltaInv

Array_t	X
	array to store the radial grid data More...

Detailed Description

template<class T, class CT = Vector<T>>
struct qmcplusplus::OneDimGridBase< T, CT >

An abstract base class to implement a One-Dimensional grid.

Definition at line 35 of file OneDimGridBase.h.

Member Typedef Documentation

◆ Array_t

using Array_t = CT

Definition at line 38 of file OneDimGridBase.h.

◆ value_type

using value_type = T

Definition at line 37 of file OneDimGridBase.h.

Constructor & Destructor Documentation

◆ OneDimGridBase()

OneDimGridBase ( )

inline

Definition at line 53 of file OneDimGridBase.h.

53 : GridTag(0), num_points(0), lower_bound(0), upper_bound(0), Delta(0), DeltaInv(0.) {}

qmcplusplus::OneDimGridBase::num_points

int num_points

Definition: OneDimGridBase.h:42

qmcplusplus::OneDimGridBase::DeltaInv

double DeltaInv

Definition: OneDimGridBase.h:47

qmcplusplus::OneDimGridBase::lower_bound

value_type lower_bound

Definition: OneDimGridBase.h:43

qmcplusplus::OneDimGridBase::Delta

value_type Delta

differential spacing of the grid

Definition: OneDimGridBase.h:46

qmcplusplus::OneDimGridBase::GridTag

int GridTag

Definition: OneDimGridBase.h:41

qmcplusplus::OneDimGridBase::upper_bound

value_type upper_bound

Definition: OneDimGridBase.h:44

◆ ~OneDimGridBase()

virtual ~OneDimGridBase ( )

virtualdefault

Member Function Documentation

◆ data() [1/2]

const T* data ( ) const

inline

Definition at line 86 of file OneDimGridBase.h.

86 { return &(X[0]); }

qmcplusplus::OneDimGridBase::X

Array_t X

array to store the radial grid data

Definition: OneDimGridBase.h:50

◆ data() [2/2]

T* data ( )

inline

Definition at line 87 of file OneDimGridBase.h.

87 { return &(X[0]); }

qmcplusplus::OneDimGridBase::X

Array_t X

array to store the radial grid data

Definition: OneDimGridBase.h:50

◆ dh()

T dh ( ) const

inline

return the differential spacing of the grid

Definition at line 90 of file OneDimGridBase.h.

Referenced by qmcplusplus::TEST_CASE().

90 { return Delta; }

qmcplusplus::OneDimGridBase::Delta

value_type Delta

differential spacing of the grid

Definition: OneDimGridBase.h:46

◆ dr()

T dr ( int i ) const

inline

returns $ r(i+1)-r(i)$

Definition at line 94 of file OneDimGridBase.h.

Referenced by qmcplusplus::TEST_CASE().

94 { return X[i + 1] - X[i]; }

qmcplusplus::OneDimGridBase::X

Array_t X

array to store the radial grid data

Definition: OneDimGridBase.h:50

◆ getGridTag()

int getGridTag ( ) const

inline

Definition at line 59 of file OneDimGridBase.h.

59 { return GridTag; }

qmcplusplus::OneDimGridBase::GridTag

int GridTag

Definition: OneDimGridBase.h:41

◆ getIndex()

int getIndex ( T r ) const

inline

Definition at line 61 of file OneDimGridBase.h.

Referenced by SkParserBase::compute_sk().

   {
     int k;
     int klo = 0;
     int khi = this->size();
     while (khi - klo > 1)
     {
       k = (khi + klo) >> 1;
       if (X[k] > r)
         khi = k;
       else
         klo = k;
     }
     return klo;
   }

◆ getIndexAndDistanceFromGridPoint()

int getIndexAndDistanceFromGridPoint	(	T	r,
		T1 &	dist
	)		const

inline

Definition at line 103 of file OneDimGridBase.h.

   {
     //Find Loc
     int Loc = locate(r);
     dist    = (r - X[Loc]);
     return Loc;
   }

◆ locate()

virtual int locate ( T r ) const

pure virtual

evaluate the index of r

Parameters

r	current position

The grid index satisfies $X[Loc] \ge r < X[Loc+1]$ .

Implemented in NumericalGrid< T, CT >, LogGridZero< T, CT >, LogGrid< T, CT >, LinearGrid< T, CT >, and LinearGrid< RealType >.

Referenced by OneDimGridBase< RealType, Vector< RealType > >::getIndexAndDistanceFromGridPoint().

◆ makeClone()

virtual std::unique_ptr<OneDimGridBase<T, CT> > makeClone ( ) const

pure virtual

Implemented in NumericalGrid< T, CT >, LogGridZero< T, CT >, LogGrid< T, CT >, LinearGrid< T, CT >, and LinearGrid< RealType >.

Referenced by A2NTransformer< T, FnIn >::convert().

◆ operator()() [1/2]

T& operator() ( int i )

inline

assign a value

Definition at line 80 of file OneDimGridBase.h.

80 { return X[i]; }

qmcplusplus::OneDimGridBase::X

Array_t X

array to store the radial grid data

Definition: OneDimGridBase.h:50

◆ operator()() [2/2]

T operator() ( int i ) const

inline

return a value

Definition at line 84 of file OneDimGridBase.h.

84 { return X[i]; }

qmcplusplus::OneDimGridBase::X

Array_t X

array to store the radial grid data

Definition: OneDimGridBase.h:50

◆ operator[]() [1/2]

T& operator[] ( int i )

inline

assign a value

Definition at line 78 of file OneDimGridBase.h.

78 { return X[i]; }

qmcplusplus::OneDimGridBase::X

Array_t X

array to store the radial grid data

Definition: OneDimGridBase.h:50

◆ operator[]() [2/2]

T operator[] ( int i ) const

inline

return a value

Definition at line 82 of file OneDimGridBase.h.

82 { return X[i]; }

qmcplusplus::OneDimGridBase::X

Array_t X

array to store the radial grid data

Definition: OneDimGridBase.h:50

◆ r()

T r ( int i ) const

inline

returns $ r(i)$

Definition at line 92 of file OneDimGridBase.h.

Referenced by OneDimGridBase< RealType, Vector< RealType > >::getIndex(), OneDimGridBase< RealType, Vector< RealType > >::getIndexAndDistanceFromGridPoint(), LinearGrid< RealType >::locate(), LogGrid< T, CT >::locate(), LogGridZero< T, CT >::locate(), and NumericalGrid< T, CT >::locate().

92 { return X[i]; }

qmcplusplus::OneDimGridBase::X

Array_t X

array to store the radial grid data

Definition: OneDimGridBase.h:50

◆ rmax()

T rmax ( ) const

inline

return the last grid point

Definition at line 100 of file OneDimGridBase.h.

Referenced by A2NTransformer< T, FnIn >::convert(), ECPComponentBuilder::createVrWithBasisGroup(), SkParserBase::get_grid(), CubicSplineSingle< RT, FNOUT >::initialize(), CubicSplineBasisSet< RT >::initialize(), CuspCorrectionAtomicBasis< T >::initializeRadialSet(), OneDimLinearSpline< Td, Tg, CTd, CTg >::OneDimLinearSpline(), and qmcplusplus::TEST_CASE().

100 { return upper_bound; }

qmcplusplus::OneDimGridBase::upper_bound

value_type upper_bound

Definition: OneDimGridBase.h:44

◆ rmin()

T rmin ( ) const

inline

return the first grid point

Definition at line 98 of file OneDimGridBase.h.

Referenced by A2NTransformer< T, FnIn >::convert(), SkParserBase::get_grid(), OneDimLinearSpline< Td, Tg, CTd, CTg >::OneDimLinearSpline(), and qmcplusplus::TEST_CASE().

98 { return lower_bound; }

qmcplusplus::OneDimGridBase::lower_bound

value_type lower_bound

Definition: OneDimGridBase.h:43

◆ set()

virtual void set	(	T	ri,
		T	rf,
		int	n
	)

pure virtual

Set the grid given the parameters.

Parameters

ri	initial grid point
rf	final grid point
n	number of grid points

Implemented in NumericalGrid< T, CT >, LogGridZero< T, CT >, LogGrid< T, CT >, LinearGrid< T, CT >, and LinearGrid< RealType >.

◆ size()

int size ( void ) const

inline

returns the size of the grid

Definition at line 96 of file OneDimGridBase.h.

Referenced by SkParserBase::compute_sk(), A2NTransformer< T, FnIn >::convert(), qmcplusplus::createSpline4RbyVs_temp(), qmcplusplus::createSpline4RbyVsDeriv_temp(), ECPComponentBuilder::createVrWithBasisGroup(), SkParserBase::get_grid(), OneDimGridBase< RealType, Vector< RealType > >::getIndex(), CubicSplineSingle< RT, FNOUT >::initialize(), CubicSplineBasisSet< RT >::initialize(), BackflowBuilder::makeShortRange_twoBody(), and qmcplusplus::TEST_CASE().

96 { return num_points; }

qmcplusplus::OneDimGridBase::num_points

int num_points

Definition: OneDimGridBase.h:42

Member Data Documentation

◆ Delta

value_type Delta

differential spacing of the grid

Definition at line 46 of file OneDimGridBase.h.

Referenced by NumericalGrid< T, CT >::assign(), OneDimGridBase< RealType, Vector< RealType > >::dh(), LinearGrid< RealType >::einspline_grid(), LinearGrid< RealType >::set(), LogGrid< T, CT >::set(), and LogGridZero< T, CT >::set().

◆ DeltaInv

double DeltaInv

Definition at line 47 of file OneDimGridBase.h.

Referenced by LinearGrid< RealType >::einspline_grid(), LinearGrid< RealType >::locate(), and LinearGrid< RealType >::set().

◆ GridTag

int GridTag

Definition at line 41 of file OneDimGridBase.h.

Referenced by OneDimGridBase< RealType, Vector< RealType > >::getGridTag(), NumericalGrid< T, CT >::NumericalGrid(), LinearGrid< RealType >::set(), LogGrid< T, CT >::set(), and LogGridZero< T, CT >::set().

◆ lower_bound

value_type lower_bound

Definition at line 43 of file OneDimGridBase.h.

Referenced by NumericalGrid< T, CT >::assign(), LinearGrid< RealType >::einspline_grid(), QMCFiniteSize::getSkSpline(), OneDimGridBase< RealType, Vector< RealType > >::rmin(), LinearGrid< RealType >::set(), LogGrid< T, CT >::set(), LogGridZero< T, CT >::set(), NumericalGrid< T, CT >::set(), and QMCFiniteSize::sphericalAvgSk().

◆ num_points

int num_points

Definition at line 42 of file OneDimGridBase.h.

Referenced by NumericalGrid< T, CT >::assign(), LinearGrid< RealType >::einspline_grid(), NumericalGrid< T, CT >::locate(), LinearGrid< RealType >::set(), LogGrid< T, CT >::set(), LogGridZero< T, CT >::set(), NumericalGrid< T, CT >::set(), and OneDimGridBase< RealType, Vector< RealType > >::size().

◆ upper_bound

value_type upper_bound

Definition at line 44 of file OneDimGridBase.h.

Referenced by NumericalGrid< T, CT >::assign(), LinearGrid< RealType >::einspline_grid(), QMCFiniteSize::getSkSpline(), OneDimGridBase< RealType, Vector< RealType > >::rmax(), LinearGrid< RealType >::set(), LogGrid< T, CT >::set(), LogGridZero< T, CT >::set(), NumericalGrid< T, CT >::set(), and QMCFiniteSize::sphericalAvgSk().

◆ X

Array_t X

array to store the radial grid data

Definition at line 50 of file OneDimGridBase.h.

Referenced by NumericalGrid< T, CT >::assign(), OneDimGridBase< RealType, Vector< RealType > >::data(), OneDimGridBase< RealType, Vector< RealType > >::dr(), OneDimGridBase< RealType, Vector< RealType > >::getIndex(), OneDimGridBase< RealType, Vector< RealType > >::getIndexAndDistanceFromGridPoint(), LinearGrid< RealType >::locate(), LogGrid< T, CT >::locate(), NumericalGrid< T, CT >::locate(), OneDimGridBase< RealType, Vector< RealType > >::operator()(), OneDimGridBase< RealType, Vector< RealType > >::operator[](), OneDimGridBase< RealType, Vector< RealType > >::r(), NumericalGrid< T, CT >::resize(), LinearGrid< RealType >::set(), LogGrid< T, CT >::set(), and LogGridZero< T, CT >::set().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Numerics/OneDimGridBase.h

Public Types

Public Member Functions

Public Attributes

Detailed Description

template<class T, class CT = Vector<T>> struct qmcplusplus::OneDimGridBase< T, CT >

Member Typedef Documentation

◆ Array_t

◆ value_type

Constructor & Destructor Documentation

◆ OneDimGridBase()

◆ ~OneDimGridBase()

Member Function Documentation

◆ data() [1/2]

◆ data() [2/2]

◆ dh()

◆ dr()

◆ getGridTag()

◆ getIndex()

◆ getIndexAndDistanceFromGridPoint()

◆ locate()

◆ makeClone()

◆ operator()() [1/2]

◆ operator()() [2/2]

◆ operator[]() [1/2]

◆ operator[]() [2/2]

◆ r()

◆ rmax()

◆ rmin()

◆ set()

◆ size()

Member Data Documentation

◆ Delta

◆ DeltaInv

◆ GridTag

◆ lower_bound

◆ num_points

◆ upper_bound

◆ X

template<class T, class CT = Vector<T>>
struct qmcplusplus::OneDimGridBase< T, CT >