occ::dft::AtomGrid Struct Reference

Structure to hold atom-centered grid data. More...

#include <grid_types.h>

Public Member Functions
	AtomGrid ()=default
	Default constructor.
	AtomGrid (size_t num_points)
	Constructor that pre-allocates memory.
size_t	num_points () const
	Gets the number of points in the grid.

Public Attributes
uint_fast8_t	atomic_number = 0
	Atomic number of the center atom.
Mat3N	points
	3D coordinates of grid points
Vec	weights
	Integration weights for each point.

Detailed Description

Structure to hold atom-centered grid data.

Contains the 3D points, weights, and atomic number for a grid centered at an atom

Constructor & Destructor Documentation

AtomGrid() [1/2]

occ::dft::AtomGrid::AtomGrid ( )

default

Default constructor.

AtomGrid() [2/2]

occ::dft::AtomGrid::AtomGrid

(

size_t

num_points

)

Constructor that pre-allocates memory.

Parameters

num_points

Number of grid points to allocate

Member Function Documentation

num_points()

size_t occ::dft::AtomGrid::num_points ( ) const

inline

Gets the number of points in the grid.

Returns

The number of grid points

Member Data Documentation

atomic_number

uint_fast8_t occ::dft::AtomGrid::atomic_number = 0

Atomic number of the center atom.

points

Mat3N occ::dft::AtomGrid::points

3D coordinates of grid points

weights

Vec occ::dft::AtomGrid::weights

Integration weights for each point.

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

• /home/runner/work/occ/occ/include/occ/dft/grid_types.h