One-Dimensional logarithmic-grid starting at the origin (Used in Siesta). More...

Inheritance diagram for LogGridZero< T, CT >:

Collaboration diagram for LogGridZero< T, CT >:

Public Member Functions
std::unique_ptr< OneDimGridBase< T, CT > >	makeClone () const override

int	locate (T r) const override
	evaluate the index of r More...

void	set (T ri, T rf, int n) override
	the meaing of ri/rf are different from the convetions of other classes More...

Public Member Functions inherited from OneDimGridBase< T, CT >
	OneDimGridBase ()

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

Public Attributes
T	OneOverA

T	OneOverB

Public Attributes inherited from OneDimGridBase< T, CT >
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...

Additional Inherited Members
Public Types inherited from OneDimGridBase< T, CT >
using	value_type = T

using	Array_t = CT

Detailed Description

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

One-Dimensional logarithmic-grid starting at the origin (Used in Siesta).

The analytic form $r_i = B \left[ \exp(Ai)-1 \right] ,$ where the number of points is $ N $ and the index $ i $ runs from 0 to $ N-1 $

Definition at line 233 of file OneDimGridBase.h.

Member Function Documentation

◆ locate()

int locate ( T r ) const

inlineoverridevirtual

evaluate the index of r

Parameters

r	current position

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

Implements OneDimGridBase< T, CT >.

Definition at line 249 of file OneDimGridBase.h.

References qmcplusplus::log(), LogGridZero< T, CT >::OneOverA, LogGridZero< T, CT >::OneOverB, and OneDimGridBase< T, CT >::r().

249 { return static_cast<int>(std::log(r * OneOverB + 1.0) * OneOverA); }

qmcplusplus::LogGridZero::OneOverA

T OneOverA

Definition: OneDimGridBase.h:241

qmcplusplus::log

MakeReturn< UnaryNode< FnLog, typename CreateLeaf< Vector< T1, C1 > >::Leaf_t > >::Expression_t log(const Vector< T1, C1 > &l)

Definition: OhmmsVectorOperators.h:104

qmcplusplus::OneDimGridBase::r

T r(int i) const

returns

Definition: OneDimGridBase.h:92

qmcplusplus::LogGridZero::OneOverB

T OneOverB

Definition: OneDimGridBase.h:242

◆ makeClone()

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

inlineoverridevirtual

Implements OneDimGridBase< T, CT >.

Definition at line 244 of file OneDimGridBase.h.

   {
     return std::make_unique<LogGridZero<T, CT>>(*this);
   }

◆ set()

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

inlineoverridevirtual

the meaing of ri/rf are different from the convetions of other classes

Parameters

ri	ratio
rf	norm
n	number of grid, [0,n)

Implements OneDimGridBase< T, CT >.

Definition at line 256 of file OneDimGridBase.h.

References OneDimGridBase< T, CT >::Delta, qmcplusplus::exp(), OneDimGridBase< T, CT >::GridTag, LOGZERO_1DGRID, OneDimGridBase< T, CT >::lower_bound, qmcplusplus::n, OneDimGridBase< T, CT >::num_points, LogGridZero< T, CT >::OneOverA, LogGridZero< T, CT >::OneOverB, OneDimGridBase< T, CT >::upper_bound, and OneDimGridBase< T, CT >::X.

   {
     GridTag     = LOGZERO_1DGRID;
     lower_bound = ri;
     upper_bound = rf;
     num_points  = n;
     OneOverA    = 1.0 / ri;
     OneOverB    = 1.0 / rf;
     X.resize(n);
     for (int i = 0; i < n; i++)
       X[i] = rf * (std::exp(ri * i) - 1.0);
     Delta = 0.0;
   }

Member Data Documentation

◆ OneOverA

T OneOverA

Definition at line 241 of file OneDimGridBase.h.

Referenced by LogGridZero< T, CT >::locate(), and LogGridZero< T, CT >::set().

◆ OneOverB

T OneOverB

Definition at line 242 of file OneDimGridBase.h.

Referenced by LogGridZero< T, CT >::locate(), 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 Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

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

Member Function Documentation

◆ locate()

◆ makeClone()

◆ set()

Member Data Documentation

◆ OneOverA

◆ OneOverB

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