OptimalGrid Class Reference

The OptimalGrid class stores a grid which has linear spacing at the origin and exponential spacing further out. More...

Inheritance diagram for OptimalGrid:

Collaboration diagram for OptimalGrid:

Public Member Functions
GridType	Type () override
	Returns the type of the grid (i.e. linear, optimal, etc) More...
int	ReverseMap (double r) override
	Returns the index of the nearest point below r. More...
double	Geta () const
	Returns a parameter. More...
double	Getb () const
	Returns b parameter. More...
	OptimalGrid ()
void	Init (int numpoints, double rmax, double bval)
	This form of the constructor takes the number of points, the maximum radius and the value of b. More...
	OptimalGrid (int numPoints, double rmax, double bval)
void	Init (double aval, double bval, int numPoints)
	OptimalGrid (double aval, double bval, int numPoints)
	This form of the constructor takes a, b, and the number of points. More...
void	Write (IOSectionClass &outSection) override
void	Read (IOSectionClass &inSection) override
void	InitRatio (double end, double ratio, int numpoints)
void	Init (double Z, double rmax)
	This form of the constructor takes a nuclear charge and a maxmimum radius and chooses an appropriate number of points for that atom. More...
OptimalGrid &	operator= (const OptimalGrid &opt)
	OptimalGrid (double Z, double rmax)
Public Member Functions inherited from Grid
double	operator() (int i) const
	The i'th point in the grid. More...
double *	data ()
Array< double, 1 > &	Points ()
virtual	~Grid ()

Private Attributes
double	a
double	b

Additional Inherited Members
Public Attributes inherited from Grid
double	Start
	First and last grid points. More...
double	End
int	NumPoints
	Number of points in the grid. More...
Protected Attributes inherited from Grid
Array< double, 1 >	grid
	Contains the grid points. More...

Detailed Description

The OptimalGrid class stores a grid which has linear spacing at the origin and exponential spacing further out.

It has the analytic form

.

Definition at line 205 of file Grid.h.

Constructor & Destructor Documentation

OptimalGrid() [1/4]

OptimalGrid ( )

inline

Definition at line 227 of file Grid.h.

  {
    // Do nothing
  }

OptimalGrid() [2/4]

OptimalGrid ( int  numPoints, double  rmax, double  bval  )

inline

Definition at line 247 of file Grid.h.

References Init().

{ Init(numPoints, rmax, bval); }

OptimalGrid() [3/4]

OptimalGrid ( double  aval, double  bval, int  numPoints  )

inline

This form of the constructor takes a, b, and the number of points.

Definition at line 265 of file Grid.h.

References Init().

{ Init(aval, bval, numPoints); }

OptimalGrid() [4/4]

OptimalGrid ( double  Z, double  rmax  )

inline

Definition at line 347 of file Grid.h.

References Init().

{ Init(Z, rmax); }

Member Function Documentation

Geta()

double Geta ( ) const

inline

Returns a parameter.

Definition at line 222 of file Grid.h.

References a.

{ return (a); }

Getb()

double Getb ( ) const

inline

Returns b parameter.

Definition at line 225 of file Grid.h.

References b.

{ return (b); }

Init() [1/3]

void Init ( int  numpoints, double  rmax, double  bval  )

inline

This form of the constructor takes the number of points, the maximum radius and the value of b.

Definition at line 234 of file Grid.h.

References a, b, Grid::End, qmcplusplus::exp(), Grid::grid, Grid::NumPoints, Array< T, D, ALLOC >::resize(), and Grid::Start.

Referenced by OptimalGrid(), and Read().

  {
    NumPoints = numpoints;
    b         = bval;
    End       = rmax;
    a         = End / (exp(b * (double)NumPoints) - 1.0);
    Start     = a * (exp(b) - 1.0);
    grid.resize(NumPoints);

    for (int i = 0; i < NumPoints; i++)
      grid(i) = a * (exp(b * (i + 1)) - 1.0);
  }

Init() [2/3]

void Init ( double  aval, double  bval, int  numPoints  )

inline

Definition at line 249 of file Grid.h.

References a, b, Grid::End, qmcplusplus::exp(), Grid::grid, Grid::NumPoints, Array< T, D, ALLOC >::resize(), and Grid::Start.

  {
    a         = aval;
    b         = bval;
    NumPoints = numPoints;
    Start     = a * (exp(b) - 1.0);
    End       = a * (exp(b * NumPoints) - 1.0);

    grid.resize(NumPoints);

    for (int i = 0; i < NumPoints; i++)
      grid(i) = a * (exp(b * (i + 1)) - 1.0);
  }

Init() [3/3]

void Init ( double  Z, double  rmax  )

inline

This form of the constructor takes a nuclear charge and a maxmimum radius and chooses an appropriate number of points for that atom.

Definition at line 313 of file Grid.h.

References a, b, qmcplusplus::ceil(), Grid::End, qmcplusplus::exp(), Grid::grid, qmcplusplus::log(), Grid::NumPoints, Array< T, D, ALLOC >::resize(), and Grid::Start.

  {
    a = 4.34e-6 / Z;
    //a = 4.0e-2;
    b = 0.002304;
    //b = 0.004;

    NumPoints = (int)ceil(log(rmax / a + 1.0) / b);
    b         = log(rmax / a + 1.0) / (double)NumPoints;
    Start     = a * (exp(b) - 1.0);
    End       = rmax;
    //End   = a * (exp(b*NumPoints) - 1.0);

    grid.resize(NumPoints);

    for (int i = 0; i < NumPoints; i++)
    {
      grid(i) = a * (exp(b * (i + 1)) - 1.0);
      //fprintf (stdout, "%1.12e\n", grid(i));
    }
  }

InitRatio()

void InitRatio ( double  end, double  ratio, int  numpoints  )

inline

Definition at line 295 of file Grid.h.

References a, b, Grid::End, qmcplusplus::exp(), Grid::grid, qmcplusplus::log(), Grid::NumPoints, and Array< T, D, ALLOC >::resize().

  {
    End       = end;
    NumPoints = numpoints;

    b = log(ratio) / (double)(numpoints - 2);
    a = end / (exp(b * (double)(numpoints - 1)) - 1);

    grid.resize(NumPoints);

    for (int i = 0; i < NumPoints; i++)
      grid(i) = a * (exp(b * i) - 1.0);
  }

operator=()

OptimalGrid& operator= ( const OptimalGrid &  opt )

inline

Definition at line 335 of file Grid.h.

References a, b, Grid::End, Grid::grid, Grid::NumPoints, Array< T, D, ALLOC >::resize(), Array< T, D, ALLOC >::shape(), and Grid::Start.

  {
    grid.resize(opt.grid.shape());
    a         = opt.a;
    b         = opt.b;
    NumPoints = opt.NumPoints;
    Start     = opt.Start;
    End       = opt.End;
    grid      = opt.grid;
    return *this;
  }

Read()

void Read ( IOSectionClass &  inSection )

inlineoverridevirtual

Implements Grid.

Definition at line 276 of file Grid.h.

References Init(), and IOSectionClass::ReadVar().

  {
    double aval, bval;
    int numPoints;
    if (inSection.ReadVar("a", aval))
    {
      assert(inSection.ReadVar("b", bval));
      assert(inSection.ReadVar("NumPoints", numPoints));
      Init(aval, bval, numPoints);
    }
    else
    {
      double Z, rmax;
      assert(inSection.ReadVar("Z", Z));
      assert(inSection.ReadVar("rmax", rmax));
      Init(Z, rmax);
    }
  }

ReverseMap()

int ReverseMap ( double  r )

inlineoverridevirtual

Returns the index of the nearest point below r.

Implements Grid.

Definition at line 213 of file Grid.h.

References a, b, qmcplusplus::Units::charge::e, qmcplusplus::floor(), and qmcplusplus::log().

  {
    if ((r / a) < 1e-6)
      return ((int)floor(r / (a * b) + 0.5) - 1);
    else
      return ((int)floor(log(r / a + 1.0) / b + 0.5) - 1);
  }

Type()

GridType Type ( )

inlineoverridevirtual

Returns the type of the grid (i.e. linear, optimal, etc)

Implements Grid.

Definition at line 211 of file Grid.h.

References OPTIMAL.

{ return (OPTIMAL); }

Write()

void Write ( IOSectionClass &  outSection )

inlineoverridevirtual

Implements Grid.

Definition at line 267 of file Grid.h.

References a, b, Grid::grid, Grid::NumPoints, and IOSectionClass::WriteVar().

  {
    outSection.WriteVar("Points", grid);
    outSection.WriteVar("Type", std::string("Optimal"));
    outSection.WriteVar("a", a);
    outSection.WriteVar("b", b);
    outSection.WriteVar("NumPoints", NumPoints);
  }

Member Data Documentation

a

double a

private

Definition at line 208 of file Grid.h.

Referenced by Geta(), Init(), InitRatio(), operator=(), ReverseMap(), and Write().

b

double b

private

Definition at line 208 of file Grid.h.

Referenced by Getb(), Init(), InitRatio(), operator=(), ReverseMap(), and Write().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCTools/ppconvert/src/common/Grid.h