occ::dft::HirshfeldPartition Class Reference

Class implementing Hirshfeld atomic charge analysis. More...

#include <hirshfeld.h>

Public Member Functions
	HirshfeldPartition (const occ::qm::AOBasis &basis, int max_multipole_order=0, int charge=0)
	Constructor for Hirshfeld charge analysis.
Vec	calculate (const occ::qm::MolecularOrbitals &mo)
	Calculate Hirshfeld charges for a given set of molecular orbitals.
std::vector< occ::core::Multipole< 4 > >	calculate_multipoles (const occ::qm::MolecularOrbitals &mo)
	Calculate Hirshfeld multipoles for a given set of molecular orbitals.
const Vec &	charges () const
	Get the last calculated Hirshfeld charges.
const std::vector< occ::core::Multipole< 4 > > &	multipoles () const
	Get the last calculated Hirshfeld multipoles.
const Vec &	atom_volumes () const
	Get the volumes of each atom in the molecule.
const Vec &	free_atom_volumes () const
	Get the volumes of each free atom.

Detailed Description

Class implementing Hirshfeld atomic charge analysis.

Hirshfeld charges are computed by partitioning the molecular electron density at each grid point according to the ratio of the promolecular density (superposition of atomic densities) for each atom to the total promolecular density.

This class can also compute higher-order atomic multipoles (dipoles, quadrupoles, octupoles and hexadecapoles) using the same Hirshfeld partitioning approach.

Constructor & Destructor Documentation

HirshfeldPartition()

occ::dft::HirshfeldPartition::HirshfeldPartition	(	const occ::qm::AOBasis &	basis,
		int	max_multipole_order = 0,
		int	charge = 0
	)

Constructor for Hirshfeld charge analysis.

Parameters

basis	Basis set for the molecule
max_multipole_order	Maximum order of multipoles to compute (0-4)
charge	Total molecular charge

Member Function Documentation

atom_volumes()

const Vec & occ::dft::HirshfeldPartition::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::HirshfeldPartition::calculate

(

const occ::qm::MolecularOrbitals &

mo

)

Calculate Hirshfeld charges for a given set of molecular orbitals.

Parameters

mo	Molecular orbitals containing the density matrix

Returns

Vec Vector of Hirshfeld charges for each atom

calculate_multipoles()

std::vector< occ::core::Multipole< 4 > > occ::dft::HirshfeldPartition::calculate_multipoles

(

const occ::qm::MolecularOrbitals &

mo

)

Calculate Hirshfeld multipoles for a given set of molecular orbitals.

Parameters

mo	Molecular orbitals containing the density matrix

Returns

std::vector<occ::core::Multipole<4>> Vector of Hirshfeld multipoles for each atom

charges()

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

inline

Get the last calculated Hirshfeld charges.

Returns

const Vec& Reference to the Hirshfeld charges

free_atom_volumes()

const Vec & occ::dft::HirshfeldPartition::free_atom_volumes ( ) const

inline

Get the volumes of each free atom.

Returns

const Vec& Reference to the free atom volumes

multipoles()

const std::vector< occ::core::Multipole< 4 > > & occ::dft::HirshfeldPartition::multipoles ( ) const

inline

Get the last calculated Hirshfeld multipoles.

Returns

const std::vector<occ::core::Multipole<4>>& Reference to the Hirshfeld multipoles

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

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