GQCP::WeightedGrid Class Reference

#include <WeightedGrid.hpp>

Collaboration diagram for GQCP::WeightedGrid:

Public Member Functions
	WeightedGrid (const std::vector< Vector< double, 3 > > &points, const ArrayX< double > &weights)
template<typename T >
T	integrate (const Field< T > &field) const
size_t	numberOfPoints () const
const Vector< double, 3 > &	point (const size_t index) const
const std::vector< Vector< double, 3 > > &	points () const
size_t	size () const
double	weight (const size_t index) const
const ArrayX< double > &	weights () const

Static Public Member Functions
static WeightedGrid	FromCubicGrid (const CubicGrid &cubic_grid)
static WeightedGrid	ReadIntegrationGridFile (const std::string &filename)

Detailed Description

A collection of points in 3D-space, with each point associated to a weight.

Constructor & Destructor Documentation

WeightedGrid()

GQCP::WeightedGrid::WeightedGrid	(	const std::vector< Vector< double, 3 > > &	points,
		const ArrayX< double > &	weights
	)

A memberwise constructor.

Parameters

points	the grid points
weights	a 1-D array containing the weights for each of the grid points

Member Function Documentation

FromCubicGrid()

WeightedGrid GQCP::WeightedGrid::FromCubicGrid ( const CubicGrid &  cubic_grid )

static

Convert a cubic grid into a weighted grid, where the weights are all equal to the CubicGrid's voxel volume.

Parameters

cubic_grid

the cubic grid

integrate()

template<typename T >

T GQCP::WeightedGrid::integrate ( const Field< T > &  field ) const

inline

Integrate a Field over this grid.

Parameters

field

the field that should be integrated, i.e. provided as the integrand

Returns

the value of the integral

numberOfPoints()

size_t GQCP::WeightedGrid::numberOfPoints ( ) const

inline

Returns

the number of grid points/weights

point()

const Vector< double, 3 > & GQCP::WeightedGrid::point ( const size_t  index ) const

inline

Access one of the grid's points.

Parameters

index

the index of the grid point

Returns

a read-only grid point, corresponding to the given index

points()

const std::vector< Vector< double, 3 > > & GQCP::WeightedGrid::points ( ) const

inline

Returns

the grid points

ReadIntegrationGridFile()

WeightedGrid GQCP::WeightedGrid::ReadIntegrationGridFile ( const std::string &  filename )

static

Parse an .igrid-file and create the WeightedGrid that is contained in it. The values for the scalar field or vector field are discarded.

Parameters

filename

the name of the .igrid-file

Note

An integration grid (.igrid) file is a headerless file and contains the following data:

• Each row relates to one grid point.
• Column specification:
  • Column 1: The index from 1 to the number of grid points
  • Columns 2-4: The position of the grid point: x, y, and z
  • Optional: Column 5 or columns 5-7: 1 value for a scalar field, 3 values for a vector field
  • Column 5, 6 or 8: The integration weight associated to the grid point

size()

size_t GQCP::WeightedGrid::size ( ) const

inline

Returns

the size of the grid, i.e. the number of grid points/weights

weight()

double GQCP::WeightedGrid::weight ( const size_t  index ) const

inline

Access one of the grid's weights.

Parameters

index

the index of the weight

Returns

a read-only grid weight, corresponding to the given index

weights()

const ArrayX< double > & GQCP::WeightedGrid::weights ( ) const

inline

Returns

a 1-D array containing the weights for each of the grid points

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

• /__w/GQCP/GQCP/gqcp/include/Mathematical/Grid/WeightedGrid.hpp
• /__w/GQCP/GQCP/gqcp/src/Mathematical/Grid/WeightedGrid.cpp