occ::core::charges Namespace Reference

Classes
struct	EeqEwaldData
struct	EeqWithGradient
	EEQ partial charges + their derivative wrt nuclear positions. More...

Functions
occ::Vec	eem_partial_charges (const occ::IVec &atomic_numbers, const occ::Mat3N &positions, double charge=0.0)
	Determine the atomic partial charges of atoms at provided positions, constraining the net charge.
Vec	eeq_coordination_numbers (const occ::IVec &atomic_numbers, const occ::Mat3N &positions)
	Determine the atomic coordination numbers of atoms at provided positions, for the EEQ method described in https://dx.doi.org/10.1063/1.5090222.
Vec	eeq_partial_charges (const occ::IVec &atomic_numbers, const occ::Mat3N &positions, double charge=0.0)
	Determine the atomic partial charges of atoms at provided positions, constraining the net charge, using the EEQ method described in https://dx.doi.org/10.1063/1.5090222.
EeqWithGradient	eeq_partial_charges_and_gradient (const occ::IVec &atomic_numbers, const occ::Mat3N &positions_angstrom, double charge=0.0)
EeqEwaldData	build_eeq_ewald_data (const occ::Mat3 &lattice_bohr, double tol=1e-10, double alpha_user=0.0)
occ::Vec	eeq_coordination_numbers_periodic (const occ::IVec &atomic_numbers, const occ::Mat3N &positions_angstrom, const occ::Mat3 &lattice_angstrom, double cutoff_angstrom=25.0)
occ::Vec	eeq_partial_charges_periodic (const occ::IVec &atomic_numbers, const occ::Mat3N &positions_angstrom, const occ::Mat3 &lattice_angstrom, double total_charge=0.0, double tol=1e-10)

Function Documentation

build_eeq_ewald_data()

EeqEwaldData occ::core::charges::build_eeq_ewald_data	(	const occ::Mat3 &	lattice_bohr,
		double	tol = 1e-10,
		double	alpha_user = 0.0
	)

eem_partial_charges()

occ::Vec occ::core::charges::eem_partial_charges	(	const occ::IVec &	atomic_numbers,
		const occ::Mat3N &	positions,
		double	charge = 0.0
	)

Determine the atomic partial charges of atoms at provided positions, constraining the net charge.

Parameters

atomic_numbers	const IVec& of length N atomic numbers
positions	const Mat3N& of dimensions (3, N) positions in Angstroms
charge	double of the system net charge (default 0 i.e. neutral)

Returns

charges Vec representing partial charges at each of the N atomic sites

eeq_coordination_numbers()

Vec occ::core::charges::eeq_coordination_numbers	(	const occ::IVec &	atomic_numbers,
		const occ::Mat3N &	positions
	)

Determine the atomic coordination numbers of atoms at provided positions, for the EEQ method described in https://dx.doi.org/10.1063/1.5090222.

Parameters

atomic_numbers	const IVec& of length N atomic numbers
positions	const Mat3N& of dimensions (3, N) positions in Angstroms

Returns

cn Vec representing (fractional) coordination numbers for each of the N atoms

eeq_coordination_numbers_periodic()

occ::Vec occ::core::charges::eeq_coordination_numbers_periodic	(	const occ::IVec &	atomic_numbers,
		const occ::Mat3N &	positions_angstrom,
		const occ::Mat3 &	lattice_angstrom,
		double	cutoff_angstrom = 25.0
	)

eeq_partial_charges()

Vec occ::core::charges::eeq_partial_charges	(	const occ::IVec &	atomic_numbers,
		const occ::Mat3N &	positions,
		double	charge = 0.0
	)

Determine the atomic partial charges of atoms at provided positions, constraining the net charge, using the EEQ method described in https://dx.doi.org/10.1063/1.5090222.

Parameters

atomic_numbers	const IVec& of length N atomic numbers
positions	const Mat3N& of dimensions (3, N) positions in Angstroms
charge	double of the system net charge (default 0 i.e. neutral)

Returns

charges Vec representing partial charges at each of the N atomic sites

eeq_partial_charges_and_gradient()

EeqWithGradient occ::core::charges::eeq_partial_charges_and_gradient	(	const occ::IVec &	atomic_numbers,
		const occ::Mat3N &	positions_angstrom,
		double	charge = 0.0
	)

eeq_partial_charges_periodic()

occ::Vec occ::core::charges::eeq_partial_charges_periodic	(	const occ::IVec &	atomic_numbers,
		const occ::Mat3N &	positions_angstrom,
		const occ::Mat3 &	lattice_angstrom,
		double	total_charge = 0.0,
		double	tol = 1e-10
	)