occ::qm::cosx::MolecularGrid Class Reference

Class for molecular integration grids in DFT. More...

#include <molecular_grid.h>

Public Member Functions
	MolecularGrid (const AOBasis &basis, const GridSettings &settings=GridSettings(), RadialGridMethod method=RadialGridMethod::LMG)
	Constructor from AOBasis.
	MolecularGrid (const Mat3N &positions, const IVec &atomic_numbers, const GridSettings &settings=GridSettings(), RadialGridMethod method=RadialGridMethod::LMG)
	Constructor from custom positions and atomic numbers.
size_t	n_atoms () const
	Get the number of atoms.
AtomGrid	get_partitioned_atom_grid (size_t atom_idx) const
	Generate a partitioned atom grid for a specific atom.
AtomGrid	get_atom_grid (size_t atom_idx) const
	Generate an atom grid for a specific atomic number.
const GridSettings &	settings () const
	Get the grid settings.
void	populate_molecular_grid_points ()
	Generate and initialize the molecular grid points.
const MolecularGridPoints &	get_molecular_grid_points () const
	Get the molecular grid points.
void	set_atomic_radii (const Vec &)
const Vec &	atomic_radii () const

Detailed Description

Class for molecular integration grids in DFT.

This class manages the creation and manipulation of molecular integration grids for density functional theory calculations. It supports various grid generation methods and can work with either basis set information or user-provided data.

Constructor & Destructor Documentation

MolecularGrid() [1/2]

occ::numint::MolecularGrid::MolecularGrid	(	const AOBasis &	basis,
		const GridSettings &	settings = GridSettings(),
		RadialGridMethod	method = RadialGridMethod::LMG )

Constructor from AOBasis.

Creates a molecular grid based on basis set information.

Parameters

basis	Basis set information
settings	Grid settings
method	Grid generation method

MolecularGrid() [2/2]

occ::numint::MolecularGrid::MolecularGrid	(	const Mat3N &	positions,
		const IVec &	atomic_numbers,
		const GridSettings &	settings = GridSettings(),
		RadialGridMethod	method = RadialGridMethod::LMG )

Constructor from custom positions and atomic numbers.

Creates a molecular grid based on user-provided atomic positions and numbers.

Parameters

positions	Atomic positions (3 x N matrix)
atomic_numbers	Atomic numbers
settings	Grid settings
method	Grid generation method

Member Function Documentation

atomic_radii()

const Vec & occ::numint::MolecularGrid::atomic_radii ( ) const

inline

get_atom_grid()

AtomGrid occ::numint::MolecularGrid::get_atom_grid

(

size_t

atom_idx

)

const

Generate an atom grid for a specific atomic number.

Parameters

atomic_number

Atomic number

Returns

AtomGrid The generated atom grid

get_molecular_grid_points()

const MolecularGridPoints & occ::numint::MolecularGrid::get_molecular_grid_points

(

)

const

Get the molecular grid points.

Returns

const MolecularGridPoints& The molecular grid points

get_partitioned_atom_grid()

AtomGrid occ::numint::MolecularGrid::get_partitioned_atom_grid

(

size_t

atom_idx

)

const

Generate a partitioned atom grid for a specific atom.

Parameters

atom_idx

Index of the atom

Returns

AtomGrid The partitioned atom grid

n_atoms()

size_t occ::numint::MolecularGrid::n_atoms

(

)

const

Get the number of atoms.

Returns

size_t Number of atoms

populate_molecular_grid_points()

void occ::numint::MolecularGrid::populate_molecular_grid_points

(

)

Generate and initialize the molecular grid points.

This method generates the actual grid points for the molecular calculation. It is called automatically when needed, but can also be called explicitly.

set_atomic_radii()

void occ::numint::MolecularGrid::set_atomic_radii

(

const Vec &

)

settings()

const GridSettings & occ::numint::MolecularGrid::settings

(

)

const

Get the grid settings.

Returns

const GridSettings& The grid settings

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

• /home/runner/work/occ/occ/include/occ/numint/molecular_grid.h