occ::dft::MolecularGridPoints Class Reference

Class for storing and managing molecular grid points. More...

#include <molecular_grid_points.h>

Public Member Functions
	MolecularGridPoints ()=default
	Default constructor.
	MolecularGridPoints (const Mat3N &points, const Vec &weights, const std::vector< std::pair< size_t, size_t > > &atom_blocks)
	Construct from points, weights, and atom blocks.
	MolecularGridPoints (const std::vector< AtomGrid > &atom_grids)
	Construct from a vector of atom grids.
void	initialize_from_atom_grids (const std::vector< AtomGrid > &atom_grids)
	Initialize from a vector of atom grids.
size_t	num_points () const
	Get the total number of grid points.
size_t	num_atoms () const
	Get the number of atoms.
const Mat3N &	points () const
	Get all grid points.
const Vec &	weights () const
	Get all weights.
const std::vector< std::pair< size_t, size_t > > &	atom_blocks () const
	Get atom blocks info.
Eigen::Ref< const Mat3N >	points_for_atom (size_t atom_idx) const
	Get points for a specific atom.
Eigen::Ref< const Vec >	weights_for_atom (size_t atom_idx) const
	Get weights for a specific atom.
AtomGrid	get_atom_grid (size_t atom_idx, uint_fast8_t atomic_number) const
	Extract an atom grid for a specific atom.

Detailed Description

Class for storing and managing molecular grid points.

This class stores the combined grid points from multiple atom-centered grids, along with their weights and organization by atoms.

Constructor & Destructor Documentation

MolecularGridPoints() [1/3]

occ::dft::MolecularGridPoints::MolecularGridPoints ( )

default

Default constructor.

MolecularGridPoints() [2/3]

occ::dft::MolecularGridPoints::MolecularGridPoints	(	const Mat3N &	points,
		const Vec &	weights,
		const std::vector< std::pair< size_t, size_t > > &	atom_blocks
	)

Construct from points, weights, and atom blocks.

Parameters

points	Matrix of grid points (3 x N)
weights	Vector of weights (N)
atom_blocks	Vector of (offset, size) pairs for each atom

MolecularGridPoints() [3/3]

occ::dft::MolecularGridPoints::MolecularGridPoints

(

const std::vector< AtomGrid > &

atom_grids

)

Construct from a vector of atom grids.

Parameters

atom_grids

Vector of atom-centered grids

Member Function Documentation

atom_blocks()

const std::vector< std::pair< size_t, size_t > > & occ::dft::MolecularGridPoints::atom_blocks

(

)

const

Get atom blocks info.

Each pair contains the offset and size of the grid points for each atom.

Returns

const std::vector<std::pair<size_t, size_t>>& Vector of (offset, size) pairs

get_atom_grid()

AtomGrid occ::dft::MolecularGridPoints::get_atom_grid	(	size_t	atom_idx,
		uint_fast8_t	atomic_number
	)		const

Extract an atom grid for a specific atom.

Parameters

atom_idx	Index of the atom
atomic_number	Atomic number to assign to the grid

Returns

AtomGrid A new AtomGrid object for the specified atom

Exceptions

std::out_of_range

if the atom index is invalid

initialize_from_atom_grids()

void occ::dft::MolecularGridPoints::initialize_from_atom_grids

(

const std::vector< AtomGrid > &

atom_grids

)

Initialize from a vector of atom grids.

Parameters

atom_grids

Vector of atom-centered grids

num_atoms()

size_t occ::dft::MolecularGridPoints::num_atoms

(

)

const

Get the number of atoms.

Returns

size_t Number of atoms

num_points()

size_t occ::dft::MolecularGridPoints::num_points

(

)

const

Get the total number of grid points.

Returns

size_t Total number of grid points

points()

const Mat3N & occ::dft::MolecularGridPoints::points

(

)

const

Get all grid points.

Returns

const Mat3N& Matrix of all grid points (3 x N)

points_for_atom()

Eigen::Ref< const Mat3N > occ::dft::MolecularGridPoints::points_for_atom

(

size_t

atom_idx

)

const

Get points for a specific atom.

Parameters

atom_idx

Index of the atom

Returns

Eigen::Ref<const Mat3N> Reference to the atom's grid points

Exceptions

std::out_of_range

if the atom index is invalid

weights()

const Vec & occ::dft::MolecularGridPoints::weights

(

)

const

Get all weights.

Returns

const Vec& Vector of all weights (N)

weights_for_atom()

Eigen::Ref< const Vec > occ::dft::MolecularGridPoints::weights_for_atom

(

size_t

atom_idx

)

const

Get weights for a specific atom.

Parameters

atom_idx

Index of the atom

Returns

Eigen::Ref<const Vec> Reference to the atom's weights

Exceptions

std::out_of_range

if the atom index is invalid

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

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