occ::dft::VoronoiPartition Class Reference

Class implementing Voronoi atomic charge analysis using LogSumExp approximation. More...

#include <voronoi_charges.h>

Public Member Functions
	VoronoiPartition (const occ::qm::AOBasis &basis, int charge=0, double temperature=0.1, bool use_vdw_radii=false, const occ::io::GridSettings &grid_settings=occ::io::GridSettings::from_grid_quality(GridQuality::Coarse))
	Constructor for Voronoi charge analysis.
Vec	calculate (const occ::qm::MolecularOrbitals &mo)
	Calculate Voronoi charges for a given set of molecular orbitals.
const Vec &	charges () const
	Get the last calculated Voronoi charges.
const Vec &	atom_volumes () const
	Get the volumes of each atom in the molecule.
void	set_temperature (double temperature)
	Set the temperature parameter for LogSumExp smoothing.

Detailed Description

Class implementing Voronoi atomic charge analysis using LogSumExp approximation.

Voronoi charges are computed by partitioning the molecular electron density using a smooth approximation to Voronoi cells via the LogSumExp function. This provides a more robust alternative to traditional Hirshfeld partitioning.

Constructor & Destructor Documentation

VoronoiPartition()

occ::dft::VoronoiPartition::VoronoiPartition	(	const occ::qm::AOBasis &	basis,
		int	charge = 0,
		double	temperature = 0.1,
		bool	use_vdw_radii = false,
		const occ::io::GridSettings &	grid_settings = occ::io::GridSettings::from_grid_quality(GridQuality::Coarse)
	)

Constructor for Voronoi charge analysis.

Parameters

basis	Basis set for the molecule
charge	Total molecular charge
temperature	Temperature parameter for LogSumExp smoothing (default: 0.1; use 0.37 for VDW-scaled)
use_vdw_radii	Whether to scale distances by VDW radii (default: false)
grid_settings	Grid settings for integration (default: Coarse quality)

Member Function Documentation

atom_volumes()

const Vec & occ::dft::VoronoiPartition::atom_volumes ( ) const

inline

Get the volumes of each atom in the molecule.

Returns

const Vec& Reference to the atomic volumes

calculate()

Vec occ::dft::VoronoiPartition::calculate

(

const occ::qm::MolecularOrbitals &

mo

)

Calculate Voronoi charges for a given set of molecular orbitals.

Parameters

mo	Molecular orbitals containing the density matrix

Returns

Vec Vector of Voronoi charges for each atom

charges()

const Vec & occ::dft::VoronoiPartition::charges ( ) const

inline

Get the last calculated Voronoi charges.

Returns

const Vec& Reference to the Voronoi charges

set_temperature()

void occ::dft::VoronoiPartition::set_temperature ( double  temperature )

inline

Set the temperature parameter for LogSumExp smoothing.

Parameters

temperature

Temperature parameter (smaller values = sharper boundaries)

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

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